@Preamble{"\input ijqc.sty" #
"\ifx \undefined \booktitle \def \booktitle#1{{{\em #1}}} \fi" #
"\ifx \undefined \ocirc \def \ocirc #1{{\accent'27#1}}\fi" #
"\ifx \undefined \sech \def \sech{{\rm sech}} \fi"
}
@String{ack-nhfb = "Nelson H. F. Beebe,
University of Utah,
Department of Mathematics, 110 LCB,
155 S 1400 E RM 233,
Salt Lake City, UT 84112-0090, USA,
Tel: +1 801 581 5254,
FAX: +1 801 581 4148,
e-mail: \path|beebe@math.utah.edu|,
\path|beebe@acm.org|,
\path|beebe@computer.org| (Internet),
URL: \path|https://www.math.utah.edu/~beebe/|"}
@String{j-IJQC = "International Journal of Quantum Chemistry"}
@String{j-J-MATH-PHYS = "Journal of Mathematical Physics"}
@String{pub-WILEY = "John Wiley"}
@String{pub-WILEY:adr = "New York, NY, USA"}
@Article{Romera:1997:ASD,
author = "E. Romera and J. S. Dehesa and Toshikatsu Koga",
title = "Analytical {Schwartz} Density Applied to Heavy
Two-Electron Ions",
journal = j-IJQC,
volume = "61",
number = "3",
pages = "525--531",
day = "20",
month = jan,
year = "1997",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Apr 12 07:11:06 2002",
bibsource = "Compendex database;
https://www.math.utah.edu/pub/tex/bib/ijqc1990.bib;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
note = "See erratum \cite{Romera:2002:EAS}.",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=42422;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=42422&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
journalabr = "Int J Quant Chem",
}
@Article{Frolov:1997:EFS,
author = "Alexei M. Frolov and Vedene H. {Smith, Jr.}",
title = "Exact Finite Series for the Few-Body Auxiliary
Functions",
journal = j-IJQC,
volume = "63",
number = "1",
pages = "269--278",
day = "15",
month = may,
year = "1997",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/(SICI)1097-461X(1997)63:1<269::AID-QUA28>3.0.CO;2-5",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Oct 4 06:59:08 MDT 2011",
bibsource = "Compendex database;
https://www.math.utah.edu/pub/tex/bib/ijqc1990.bib;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
note = "See erratum \cite{Frolov:2009:EEF}.",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract?ID=42572;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=42572&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
journalabr = "Int J Quant Chem",
onlinedate = "6 Dec 1998",
}
@Article{Soscun:2000:IST,
author = "Humberto Soscun and Javier Hern{\'a}ndez and Olga
Castellano",
title = "Ab initio study of the topology of the charge
distribution of {H$_3$SiO(H)AlH$_3$} conformers",
journal = j-IJQC,
volume = "76",
number = "1",
pages = "1--9",
day = "5",
month = jan,
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 25 07:44:27 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/69503201/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/69503201/FTSTART;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=69503201&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Shalabi:2000:CVW,
author = "A. S. Shalabi and E. M. Nour and W. S. Abdel Halim",
title = "Characterization of {van der Waals} interaction
potentials $ {D}_{4h} $ and $ {T}_d $ configurations of
{He$_4$}",
journal = j-IJQC,
volume = "76",
number = "1",
pages = "10--22",
day = "5",
month = jan,
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 25 07:44:27 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/69503192/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/69503192/FTSTART;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=69503192&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Feng:2000:TSS,
author = "Jikang Feng and Aimin Ren and Weiquan Tian and Maofa
Ge and Zhiru Li and Chiachung Sun and Xuehe Zheng and
Michael C. Zerner",
title = "Theoretical studies on the structure and electronic
spectra of some isomeric fullerene derivatives
{C$_{60}$ O$_n$} $ (n = 2, 3)$",
journal = j-IJQC,
volume = "76",
number = "1",
pages = "23--43",
day = "5",
month = jan,
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 25 07:44:27 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/69503193/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/69503193/FTSTART;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=69503193&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Chong:2000:DFC,
author = "Delano P. Chong and Germ{\'a}n Cavigliasso",
title = "Density functional calculation of core-electron
binding energies of isomers of {C$_3$ H$_6$ O$_2$} and
{C$_3$ H$_5$ NO}",
journal = j-IJQC,
volume = "76",
number = "1",
pages = "44--50",
day = "5",
month = jan,
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 25 07:44:27 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/69503194/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/69503194/FTSTART;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=69503194&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Zheng:2000:TPL,
author = "Neng-Wu Zheng and Yu-Jie Sun and Tao Wang and Dong-Xia
Ma and Yi Zhang and Wei Su",
title = "Transition probability of lithium atom and lithiumlike
ions with weakest bound electron wave functions and
coupled equations",
journal = j-IJQC,
volume = "76",
number = "1",
pages = "51--61",
day = "5",
month = jan,
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 25 07:44:27 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/69503195/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/69503195/FTSTART;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=69503195&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Pye:2000:IIL,
author = "Cory C. Pye",
title = "An ab initio investigation of lithium ion hydration.
{II}. {Tetra}- versus hexacoordination and halide
complexes",
journal = j-IJQC,
volume = "76",
number = "1",
pages = "62--76",
day = "5",
month = jan,
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 25 07:44:27 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/69503196/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/69503196/FTSTART;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=69503196&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Wang:2000:PLM,
author = "Xuefeng Wang and Qi-Zong Qin",
title = "Peroxide linkage {N$_2$ O$_4$} molecule: {Prediction}
of new {ONOONO} isomers",
journal = j-IJQC,
volume = "76",
number = "1",
pages = "77--82",
day = "5",
month = jan,
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 25 07:44:27 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/69503197/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/69503197/FTSTART;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=69503197&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Flocke:2000:IAH,
author = "N. Flocke and T. G. Schmalz",
title = "{IPM} approach to {Hubbard} model. {Applications} and
limitations of restricted {CI} calculations to ground
states of some$ \pi $ networks containing fused $5$-
and $6$-membered rings",
journal = j-IJQC,
volume = "76",
number = "1",
pages = "83--98",
day = "5",
month = jan,
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 25 07:44:27 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/69503198/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/69503198/FTSTART;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=69503198&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Das:2000:RAC,
author = "A. K. Das and T. K. Ghosh and D. Ray and T. K.
Mukherjee and P. K. Mukherjee",
title = "Radial and angular correlations in doubly excited
states: {A} time-dependent perturbation approach",
journal = j-IJQC,
volume = "76",
number = "1",
pages = "99--104",
day = "5",
month = jan,
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 25 07:44:27 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/69503199/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/69503199/FTSTART;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=69503199&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Diez:2000:DFS,
author = "Reinaldo Pis Diez",
title = "Density functional study of small molybdenum
clusters",
journal = j-IJQC,
volume = "76",
number = "1",
pages = "105--112",
day = "5",
month = jan,
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 25 07:44:27 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/69503200/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/69503200/FTSTART;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=69503200&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2000:KR,
author = "Anonymous",
title = "{Klaus R{\"u}denberg}",
journal = j-IJQC,
volume = "76",
number = "2",
pages = "113--113",
day = "15",
month = jan,
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 25 07:44:27 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/69503180/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/69503180/FTSTART;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=69503180&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Zerner:2000:IKR,
author = "Michael C. Zerner",
title = "Introduction: {Klaus R{\"u}denberg}",
journal = j-IJQC,
volume = "76",
number = "2",
pages = "115--130",
day = "15",
month = jan,
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 25 07:44:27 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/69503165/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/69503165/FTSTART;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=69503165&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2000:LPa,
author = "Anonymous",
title = "List of participants",
journal = j-IJQC,
volume = "76",
number = "2",
pages = "131--136",
day = "15",
month = jan,
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 25 07:44:27 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/69503166/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/69503166/FTSTART;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=69503166&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Kolczewski:2000:ICM,
author = "Ch. Kolczewski and K. Fink and V. Staemmler",
title = "Ab initio calculation of the magnetic exchange
coupling in linear oxo-bridged heterobinuclear
complexes of titanium {(III)}, vanadium {(III)}, and
chromium {(III)}",
journal = j-IJQC,
volume = "76",
number = "2",
pages = "137--147",
day = "15",
month = jan,
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 25 07:44:27 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/69503167/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/69503167/FTSTART;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=69503167&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Koch:2000:RIA,
author = "Wolfhard Koch",
title = "On {R{\"u}denberg}'s integral approximations and their
unrestricted and combined use in molecular orbital
theories of {Hartree--Fock} type",
journal = j-IJQC,
volume = "76",
number = "2",
pages = "148--160",
day = "15",
month = jan,
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 25 07:44:27 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/69503168/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/69503168/FTSTART;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=69503168&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Chaudhury:2000:SCR,
author = "Pinaki Chaudhury and S. P. Bhattacharyya",
title = "Stochastic construction of reaction paths: {A} genetic
algorithm-based approach",
journal = j-IJQC,
volume = "76",
number = "2",
pages = "161--168",
day = "15",
month = jan,
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 25 07:44:27 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/69503169/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/69503169/FTSTART;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=69503169&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Lee:2000:EPA,
author = "Michael S. Lee and Martin Head-Gordon",
title = "Extracting polarized atomic orbitals from molecular
orbital calculations",
journal = j-IJQC,
volume = "76",
number = "2",
pages = "169--184",
day = "15",
month = jan,
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 25 07:44:27 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/69503170/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/69503170/FTSTART;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=69503170&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Sychrovsky:2000:BAA,
author = "Vladim{\'\i}r Sychrovsk{\'y} and Petr {\v{C}}{\'a}rsky
and Hans Lischka",
title = "{B$_k$} approximation applied to the multireference
configuration interaction method",
journal = j-IJQC,
volume = "76",
number = "2",
pages = "185--196",
day = "15",
month = jan,
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 25 07:44:27 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/69503171/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/69503171/FTSTART;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=69503171&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Skurski:2000:PBT,
author = "Piotr Skurski and Maciej Gutowski and Jack Simons",
title = "On the possibility of binding of two electrons to
dipole potentials",
journal = j-IJQC,
volume = "76",
number = "2",
pages = "197--204",
day = "15",
month = jan,
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 25 07:44:27 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/69503172/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/69503172/FTSTART;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=69503172&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{VanMourik:2000:GBS,
author = "Tanja {Van Mourik} and Thom H. {Dunning, Jr.}",
title = "{Gaussian} basis sets for use in correlated molecular
calculations. {VIII}. {Standard} and augmented sextuple
zeta correlation consistent basis sets for aluminum
through argon",
journal = j-IJQC,
volume = "76",
number = "2",
pages = "205--221",
day = "15",
month = jan,
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 25 07:44:27 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/69503173/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/69503173/FTSTART;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=69503173&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{VonSzentpaly:2000:MCD,
author = "L{\'a}szl{\'o} {Von Szentp{\'a}ly}",
title = "Modeling the charge dependence of total energy and its
relevance to electrophilicity",
journal = j-IJQC,
volume = "76",
number = "2",
pages = "222--234",
day = "15",
month = jan,
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 25 07:44:27 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/69503174/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/69503174/FTSTART;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=69503174&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Kryachko:2000:DBM,
author = "Eugene S. Kryachko and David R. Yarkony",
title = "Diabatic bases and molecular properties",
journal = j-IJQC,
volume = "76",
number = "2",
pages = "235--243",
day = "15",
month = jan,
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 25 07:44:27 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/69503175/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/69503175/FTSTART;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=69503175&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Steinborn:2000:MCF,
author = "E. O. Steinborn and H. H. H. Homeier and I. Ema and R.
Lopez and G. Ram{\'\i}rez",
title = "Molecular calculations with {$B$} functions",
journal = j-IJQC,
volume = "76",
number = "2",
pages = "244--251",
day = "15",
month = jan,
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 25 07:44:27 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/69503176/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/69503176/FTSTART;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=69503176&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Nalewajski:2000:ICD,
author = "Roman F. Nalewajski",
title = "Integral constraint on the density functional for
nonadditive kinetic energy in {Kohn--Sham} theory for
subsystems",
journal = j-IJQC,
volume = "76",
number = "2",
pages = "252--258",
day = "15",
month = jan,
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 25 07:44:27 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/69503177/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/69503177/FTSTART;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=69503177&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Sorensen:2000:VSB,
author = "Thomas E. Sorensen and Walter B. England",
title = "Valence States of {BeO}: {Feynman}'s Way",
journal = j-IJQC,
volume = "76",
number = "2",
pages = "259--279",
day = "15",
month = jan,
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 25 07:44:27 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/69503178/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/69503178/FTSTART;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=69503178&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Weniger:2000:ATT,
author = "Ernst Joachim Weniger",
title = "Addition theorems as three-dimensional {Taylor}
expansions",
journal = j-IJQC,
volume = "76",
number = "2",
pages = "280--295",
day = "15",
month = jan,
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 25 07:44:27 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/69503179/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/69503179/FTSTART;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=69503179&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Sendt:2000:QCS,
author = "Karina Sendt and Timothy W. Schmidt and George B.
Bacskay",
title = "Quantum chemical studies of the potential energy
surfaces and vibrational frequencies of the $ \tilde
{X}({}^1 {A}^\prime) $, $ \tilde {a}({}^3 {A}^{\prime
\prime }) $ and $ \tilde {A}({}^1 {A}^{\prime \prime })
$ states of {CHCl} and {CFCl}",
journal = j-IJQC,
volume = "76",
number = "3",
pages = "297--305",
day = "20",
month = jan,
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Jul 04 08:54:41 2008",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70000290/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/70000290/FTSTART;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70000290&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Forsberg:2000:CBM,
author = "Bj{\"o}rn Forsberg and Zhi He and Yuan He and Dieter
Cremer",
title = "Convergence behavior of the {M{\o}ller--Plesset}
perturbation series: {Use} of {Feenberg} scaling for
the exclusion of backdoor intruder states",
journal = j-IJQC,
volume = "76",
number = "3",
pages = "306--330",
day = "20",
month = jan,
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 25 07:44:28 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70000276/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/70000276/FTSTART;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70000276&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Krauss:2000:ISM,
author = "Morris Krauss",
title = "Ab initio structures of metalloenzyme active sites:
{Application} to metalloglutathione transferase",
journal = j-IJQC,
volume = "76",
number = "3",
pages = "331--340",
day = "20",
month = jan,
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 25 07:44:28 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70000277/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/70000277/FTSTART;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70000277&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Minikis:2000:TGT,
author = "Ryan M. Minikis and Jan H. Jensen",
title = "Toward a general theory of hydrogen bonding: {A} study
of hydrogen bonds involving {H$_2$ O} and {HF}",
journal = j-IJQC,
volume = "76",
number = "3",
pages = "341--358",
day = "20",
month = jan,
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 25 07:44:28 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70000278/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/70000278/FTSTART;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70000278&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Dolg:2000:PRD,
author = "M. Dolg and W. Liu and S. Kalvoda",
title = "Performance of relativistic density functional and ab
initio pseudopotential approaches for systems with
high-spin multiplicities: {Gadolinium} diatomics {GdX}
({X} = {H}, {N}, {O}, {F}, {P}, {S}, {Cl}, {Gd})",
journal = j-IJQC,
volume = "76",
number = "3",
pages = "359--370",
day = "20",
month = jan,
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 25 07:44:28 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70000279/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/70000279/FTSTART;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70000279&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Pernpointner:2000:AEF,
author = "Markus Pernpointner and Peter Schwerdtfeger and Bernd
A. Hess",
title = "Accurate electric field gradients for the coinage
metal chlorides using the {PCNQM} method",
journal = j-IJQC,
volume = "76",
number = "3",
pages = "371--384",
day = "20",
month = jan,
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 25 07:44:28 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70000280/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/70000280/FTSTART;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70000280&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Fulde:2000:GSW,
author = "Peter Fulde",
title = "Ground-state wave functions and energies of solids",
journal = j-IJQC,
volume = "76",
number = "3",
pages = "385--395",
day = "20",
month = jan,
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 25 07:44:28 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70000281/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/70000281/FTSTART;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70000281&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Yanai:2000:NAE,
author = "Takeshi Yanai and Kazuhiro Ishida and Haruyuki Nakano
and Kimihiko Hirao",
title = "New algorithm for electron repulsion integrals
oriented to the general contraction scheme",
journal = j-IJQC,
volume = "76",
number = "3",
pages = "396--406",
day = "20",
month = jan,
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 25 07:44:28 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70000282/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/70000282/FTSTART;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70000282&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Gritsenko:2000:EPS,
author = "O. V. Gritsenko and P. R. T. Schipper and E. J.
Baerends",
title = "Ensuring proper short-range and asymptotic behavior of
the exchange-correlation {Kohn--Sham} potential by
modeling with a statistical average of different
orbital model potentials",
journal = j-IJQC,
volume = "76",
number = "3",
pages = "407--419",
day = "20",
month = jan,
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 25 07:44:28 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70000283/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/70000283/FTSTART;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70000283&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Scheurer:2000:ELM,
author = "P. Scheurer and W. H. E. Schwarz",
title = "Externally localized molecular orbitals: {A} numerical
investigation of localization degeneracy",
journal = j-IJQC,
volume = "76",
number = "3",
pages = "420--427",
day = "20",
month = jan,
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 25 07:44:28 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70000284/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/70000284/FTSTART;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70000284&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Scheurer:2000:CDS,
author = "P. Scheurer and W. H. E. Schwarz",
title = "Continuous degeneracy of sets of localized orbitals",
journal = j-IJQC,
volume = "76",
number = "3",
pages = "428--433",
day = "20",
month = jan,
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 25 07:44:28 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70000285/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/70000285/FTSTART;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70000285&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Schmidt:2000:CF,
author = "Michael W. Schmidt and Mark S. Gordon and Jerry A.
Boatz",
title = "Cubic fuels?",
journal = j-IJQC,
volume = "76",
number = "3",
pages = "434--446",
day = "20",
month = jan,
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 25 07:44:28 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70000286/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/70000286/FTSTART;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70000286&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Bruna:2000:ESM,
author = "Pablo J. Bruna and Friedrich Grein",
title = "The electron-spin magnetic moments ($g$-factors) of
{C$_2^-$}, {N$_2^-$}, {O$_2^-$}, and {F$_2^-$} and
corresponding {M$^+$ X$_2^-$} radicals ({M} = alkali
metal)",
journal = j-IJQC,
volume = "76",
number = "3",
pages = "447--457",
day = "20",
month = jan,
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 25 07:44:28 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70000287/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/70000287/FTSTART;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70000287&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Sanz:2000:DVC,
author = "Javier Fdez. Sanz and Carmen J. Calzado and Antonio
M{\'a}rquez",
title = "{DFT} {\em versus\/} {CI} determination of the
electron-transfer matrix element in some case
examples",
journal = j-IJQC,
volume = "76",
number = "3",
pages = "458--463",
day = "20",
month = jan,
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 25 07:44:28 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70000288/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/70000288/FTSTART;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70000288&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Barnett:2000:SCA,
author = "Michael P. Barnett",
title = "Symbolic calculation of auxiliary functions for
molecular integrals over {Slater} orbitals",
journal = j-IJQC,
volume = "76",
number = "3",
pages = "464--472",
day = "20",
month = jan,
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 25 07:44:28 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70000289/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/70000289/FTSTART;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70000289&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Andrae:2000:NES,
author = "Dirk Andrae and Markus Reiher and Juergen Hinze",
title = "Numerical electronic structure calculations for atoms.
{II}. {Generalized} variable transformation and
relativistic calculations",
journal = j-IJQC,
volume = "76",
number = "4",
pages = "473--499",
day = "5",
month = feb,
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 25 07:44:28 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70000687/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/70000687/FTSTART;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70000687&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Zheng:2000:RIM,
author = "Yujun Zheng and Xizhang Yi and Daren Guan",
title = "Rotationally inelastic molecule-surface scattering:
dynamical lie algebraic method",
journal = j-IJQC,
volume = "76",
number = "4",
pages = "500--510",
day = "5",
month = feb,
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 25 07:44:28 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70000681/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/70000681/FTSTART;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70000681&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Kantorovich:2000:AGF,
author = "L. N. Kantorovich",
title = "Application of the group function theory to infinite
systems",
journal = j-IJQC,
volume = "76",
number = "4",
pages = "511--534",
day = "5",
month = feb,
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 25 07:44:28 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70000682/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/70000682/FTSTART;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70000682&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Belmiloud:2000:RVE,
author = "D. Belmiloud and M. Jacon",
title = "Rotation-vibration energy levels from recent potential
energy surfaces for the ground electronic states of
{NO$_2$} and {H$_2$ O}",
journal = j-IJQC,
volume = "76",
number = "4",
pages = "535--540",
day = "5",
month = feb,
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 25 07:44:28 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70000685/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/70000685/FTSTART;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70000685&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Chen:2000:CIH,
author = "Cheng Chen and Shuang-Fuh Shyu",
title = "Conformers and intramolecular hydrogen bonding of the
oxalic acid monomer and its anions",
journal = j-IJQC,
volume = "76",
number = "4",
pages = "541--551",
day = "5",
month = feb,
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 25 07:44:28 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70000686/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/70000686/FTSTART;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70000686&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Dehareng:2000:ISO,
author = "Dominique Dehareng and Georges Dive and Alec
Moradpour",
title = "Ab initio study of organic mixed valency",
journal = j-IJQC,
volume = "76",
number = "4",
pages = "552--573",
day = "5",
month = feb,
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 25 07:44:28 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70000683/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/70000683/FTSTART;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70000683&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Tanaka:2000:ICH,
author = "Kazuyoshi Tanaka and Mayumi Okada and Yuanhe Huang and
Takao Yoshii and Akihiro Ito",
title = "An instability condition for the {Hartree--Fock}
solution of the infinite one-dimensional system with
two-crossing bands. {I}. {Singlet}-instability check of
metallic carbon nanotube",
journal = j-IJQC,
volume = "76",
number = "4",
pages = "574--582",
day = "5",
month = feb,
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 25 07:44:28 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70000684/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/70000684/FTSTART;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70000684&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2000:IAQ,
author = "Anonymous",
title = "The {International Academy of Quantum Molecular
Science} elected the following new members",
journal = j-IJQC,
volume = "76",
number = "4",
pages = "583--583",
day = "5",
month = feb,
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 25 07:44:28 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70000688/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/70000688/FTSTART;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70000688&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Chen:2000:ASP,
author = "Jin-Quan Chen and Peng-Dong Fan and Josef Paldus",
title = "Algebraic solutions for point groups: {Cubic} groups
{$G$} in the group chain {$ G \supset T \supset D_2
\supset C_2$}",
journal = j-IJQC,
volume = "76",
number = "5",
pages = "585--599",
day = "15",
month = feb,
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 25 07:44:28 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70000589/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/70000589/FTSTART;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70000589&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Dardenne:2000:MIS,
author = "L. E. Dardenne and N. Makiuchi and L. A. C.
Malbouisson and J. D. M. Vianna",
title = "Multiplicity, instability, and {SCF} convergence
problems in {Hartree--Fock} solutions",
journal = j-IJQC,
volume = "76",
number = "5",
pages = "600--610",
day = "15",
month = feb,
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 25 07:44:28 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70000581/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/70000581/FTSTART;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70000581&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Gutman:2000:ADS,
author = "Ivan Gutman and Sandi Klav{\v{z}}ar and Amal
Rajapakse",
title = "Average distances in square-cell configurations",
journal = j-IJQC,
volume = "76",
number = "5",
pages = "611--617",
day = "15",
month = feb,
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 25 07:44:28 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70000582/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/70000582/FTSTART;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70000582&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Yalcin:2000:ESS,
author = "Zeynel Yal{\c{c}}{\i}n and Met{\i}n Akta{\c{s}} and
Mehmet {\c{S}}{\i}m{\c{s}}ek",
title = "Exact solutions of the {Schr{\"o}dinger} equation for
$^{1, 3}$ {\em {S\/}} states of the atom with
{Fues-Kratzer}-type potential",
journal = j-IJQC,
volume = "76",
number = "5",
pages = "618--625",
day = "15",
month = feb,
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Nov 01 08:47:31 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70000583/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/70000583/FTSTART;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70000583&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Petrie:2000:DBS,
author = "Simon Petrie",
title = "Do branched structures exist for cyanide-containing
magnesium compounds? {Computational} studies on a range
of mixed-ligand compounds {XMg(CN)} ({X} = {F}, {Cl},
{OH}, {SH}, {NH$_2$}, {CH$_3$}, {CN})",
journal = j-IJQC,
volume = "76",
number = "5",
pages = "626--642",
day = "15",
month = feb,
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 25 07:44:28 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70000584/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/70000584/FTSTART;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70000584&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Politzer:2000:PSF,
author = "Peter Politzer and Jane S. Murray and Fakher
Abu-Awwad",
title = "Prediction of solvation free energies from computed
properties of solute molecular surfaces",
journal = j-IJQC,
volume = "76",
number = "5",
pages = "643--647",
day = "15",
month = feb,
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 25 07:44:28 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70000585/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/70000585/FTSTART;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70000585&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Jayakumar:2000:SIS,
author = "N. Jayakumar and P. Kolandaivel",
title = "Studies of isomer stability using the maximum hardness
principle {(MHP)}",
journal = j-IJQC,
volume = "76",
number = "5",
pages = "648--655",
day = "15",
month = feb,
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 25 07:44:28 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70000586/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/70000586/FTSTART;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70000586&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Wensheng:2000:EFS,
author = "Deng Wensheng and Gou Bingcong and Han Lihong and Li
Qianshu",
title = "Energies, fine structures, and transition rates of the
core-excited states in {BeII}",
journal = j-IJQC,
volume = "76",
number = "5",
pages = "656--661",
day = "15",
month = feb,
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 25 07:44:28 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70000587/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/70000587/FTSTART;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70000587&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Kolandaivel:2000:SCB,
author = "P. Kolandaivel and N. Suba and K. Senthilkumar",
title = "Study of chemical bonding in {H$_2$} and {HF}
molecules: {Wave} function and density functional
theory {(DFT)} parameters approach",
journal = j-IJQC,
volume = "76",
number = "5",
pages = "662--669",
day = "15",
month = feb,
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 25 07:44:28 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70000588/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/70000588/FTSTART;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70000588&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Alper:2000:MDS,
author = "Howard E. Alper and Peter Politzer",
title = "Molecular dynamics simulations of the
temperature-dependent behavior of aluminum, copper, and
platinum",
journal = j-IJQC,
volume = "76",
number = "5",
pages = "670--676",
day = "15",
month = feb,
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 25 07:44:28 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70000580/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/70000580/FTSTART;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70000580&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Kurita:2000:DFS,
author = "Noriyuki Kurita and Masahiro Araki and Kenji Nakao and
Kinya Kobayashi",
title = "Density functional study for stacking energy of
cytosine dimer: {Ab} initio {MO} calculations based on
{Slater}-type basis set",
journal = j-IJQC,
volume = "76",
number = "6",
pages = "677--685",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 25 07:44:29 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70001603/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/70001603/FTSTART;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70001603&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Xue:2000:DFT,
author = "Ying Xue and Daiqian Xie and Guosen Yan",
title = "Density functional theory studies on molecular
structure and {IR} spectra of $9$-methyladenine: {A}
scaled quantum mechanical force field approach",
journal = j-IJQC,
volume = "76",
number = "6",
pages = "686--699",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 25 07:44:29 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70001596/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/70001596/FTSTART;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70001596&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Kushwaha:2000:RHB,
author = "P. S. Kushwaha and P. C. Mishra",
title = "Relationship of hydrogen bonding energy with
electrostatic and polarization energies and molecular
electrostatic potentials for amino acids: {An}
evaluation of the lock and key model",
journal = j-IJQC,
volume = "76",
number = "6",
pages = "700--713",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 25 07:44:29 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70001597/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/70001597/FTSTART;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70001597&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Himo:2000:SEO,
author = "Fahmi Himo and Leif A. Eriksson and Margareta R. A.
Blomberg and Per E. M. Siegbahn",
title = "Substituent effects on {OH} bond strength and
hyperfine properties of phenol, as model for modified
tyrosyl radicals in proteins",
journal = j-IJQC,
volume = "76",
number = "6",
pages = "714--723",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 25 07:44:29 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70001602/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/70001602/FTSTART;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70001602&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Meyer:2000:ISF,
author = "Michael Meyer",
title = "Ab initio study of flavonoids",
journal = j-IJQC,
volume = "76",
number = "6",
pages = "724--732",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 25 07:44:29 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70001598/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/70001598/FTSTART;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70001598&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Vracko:2000:CTE,
author = "Marjan Vra{\v{c}}ko and Marjana Novi{\v{c}} and Marko
Perdih",
title = "Chemometrical treatment of electronic structures of $
28 $ flavonoid derivatives",
journal = j-IJQC,
volume = "76",
number = "6",
pages = "733--743",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 25 07:44:29 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70001599/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/70001599/FTSTART;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70001599&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Figueiredo:2000:CCH,
author = "Luciana J. O. Figueiredo and O. A. C. Antunes",
title = "Chemometric classification of {HIV}-$1$ protease
inhibitors",
journal = j-IJQC,
volume = "76",
number = "6",
pages = "744--755",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 25 07:44:29 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70001600/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/70001600/FTSTART;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70001600&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Mezey:2000:TSD,
author = "Paul G. Mezey and Kenichi Fukui and Shigeru Arimoto",
title = "Treatment of small deformations of polyhedral shapes
of functional group distributions in biomolecules",
journal = j-IJQC,
volume = "76",
number = "6",
pages = "756--761",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 25 07:44:29 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70001601/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/70001601/FTSTART;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70001601&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Rosch:2000:IMC,
author = "Notker R{\"o}sch and Yngve {\"O}hrn",
title = "Introduction: {Michael C. Zerner}",
journal = j-IJQC,
volume = "77",
number = "1",
pages = "1--2",
month = "????",
year = "2000",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/(SICI)1097-461X(2000)77:1<1::AID-QUA2>3.0.CO;2-R",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:27:58 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70004261/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/70004261/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70004261&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2000:BMC,
author = "Anonymous",
title = "Bibliography of {Michael C. Zerner}",
journal = j-IJQC,
volume = "77",
number = "1",
pages = "3--15",
month = "????",
year = "2000",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/(SICI)1097-461X(2000)77:1<3::AID-QUA3>3.0.CO;2-I",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:27:58 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70004272/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/70004272/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70004272&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Stuchebrukhov:2000:ICL,
author = "Alexei A. Stuchebrukhov",
title = "Ab initio calculations of long-distance electron
tunneling in organometallic systems of biological
origin",
journal = j-IJQC,
volume = "77",
number = "1",
pages = "16--26",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:27:58 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70004283/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/70004283/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70004283&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{vanderVaart:2000:CTB,
author = "Arjan van der Vaart and Kenneth M. {Merz, Jr.}",
title = "Charge transfer in biologically important molecules:
comparison of high-level ab initio and semiempirical
methods",
journal = j-IJQC,
volume = "77",
number = "1",
pages = "27--43",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:27:58 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70004293/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/70004293/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70004293&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Strajbl:2000:ILS,
author = "Marek {\v{S}}trajbl and Jan Flori{\'a}n and Arieh
Warshel",
title = "Ab initio\slash {LD} studies of chemical reactions in
solution: {Reference} free-energy surfaces for
acylation reactions occurring in serine and cysteine
proteases",
journal = j-IJQC,
volume = "77",
number = "1",
pages = "44--53",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:27:58 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70004294/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/70004294/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70004294&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Loew:2000:SSF,
author = "Gilda Loew",
title = "Structure, spectra, and function of heme sites",
journal = j-IJQC,
volume = "77",
number = "1",
pages = "54--70",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:27:58 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70004295/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/70004295/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70004295&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Jug:2000:QSR,
author = "Karl Jug and Heiko Gerwens",
title = "{QCMEE} study of the reductive half-reaction of
glucose oxidase",
journal = j-IJQC,
volume = "77",
number = "1",
pages = "71--81",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:27:58 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70004296/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/70004296/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70004296&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Daniels:2000:GOK,
author = "Andrew D. Daniels and Gustavo E. Scuseria and
{\"O}d{\"o}n Farkas and H. Bernhard Schlegel",
title = "Geometry optimization of {Kringle} 1 of plasminogen
using the {PM3} semiempirical method",
journal = j-IJQC,
volume = "77",
number = "1",
pages = "82--89",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:27:58 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70004297/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/70004297/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70004297&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Lee:2000:HEB,
author = "Jooyoung Lee and Adam Liwo and Daniel R. Ripoll and
Jaroslaw Pillardy and Jeffrey A. Saunders and Kenneth
D. Gibson and Harold A. Scheraga",
title = "Hierarchical energy-based approach to
protein-structure prediction: {Blind}-test evaluation
with {CASP3} targets",
journal = j-IJQC,
volume = "77",
number = "1",
pages = "90--117",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:27:58 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70004251/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/70004251/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70004251&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{DelValle:2000:SCF,
author = "Juan Carlos {Del Valle} and Michael Kasha and Javier
Catal{\'a}n",
title = "The singular coincidence of fluorescence spectra of
the anionic and cationic species formed by the
respective deprotonated and protonated pyrido-pyrrolo
bases",
journal = j-IJQC,
volume = "77",
number = "1",
pages = "118--127",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:27:58 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70004252/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/70004252/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70004252&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Rak:2000:ESP,
author = "Janusz Rak and Alexander A. Voityuk and Notker
R{\"o}sch",
title = "Energetics of the splitting of pyrimidine photodimers
induced by electron transfer to {rhodium(III)}
complexes. {A} quantum chemical study",
journal = j-IJQC,
volume = "77",
number = "1",
pages = "128--138",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:27:58 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70004253/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/70004253/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70004253&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Damjanovic:2000:EET,
author = "Ana Damjanovi{\'c} and Thorsten Ritz and Klaus
Schulten",
title = "Excitation energy trapping by the reaction center of
{{\em Rhodobacter Sphaeroides}}",
journal = j-IJQC,
volume = "77",
number = "1",
pages = "139--151",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:27:58 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70004254/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/70004254/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70004254&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Low:2000:BCT,
author = "Arthur A. Low and Michael B. Hall",
title = "Benzene chromium tricarbonyl revisited: {Theoretical}
study of the structure and dynamics of {($
\eta^6$-C$_6$H$_6$)Cr(CO)$_3$}",
journal = j-IJQC,
volume = "77",
number = "1",
pages = "152--160",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:27:58 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70004255/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/70004255/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70004255&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Vedernikova:2000:LAO,
author = "I. Vedernikova and E. Proynov and D. Salahub and A.
Haemers",
title = "Local atomic and orbital reactivity indices from
density functional calculations for hydrogen-bonded
1,2-dihydroxybenzene",
journal = j-IJQC,
volume = "77",
number = "1",
pages = "161--173",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:27:58 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70004256/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/70004256/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70004256&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Sankararamakrishnan:2000:SSA,
author = "R. Sankararamakrishnan and K. Konvicka and E. L.
Mehler and H. Weinstein",
title = "Solvation in simulated annealing and high-temperature
molecular dynamics of proteins: {A} restrained water
droplet model",
journal = j-IJQC,
volume = "77",
number = "1",
pages = "174--186",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:27:58 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70004257/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/70004257/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70004257&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{DelBene:2000:BPH,
author = "Janet E. {Del Bene} and John D. Watts",
title = "Base properties of {H$_2$CO} in the excited $^3 n
\rightarrow \pi *$ state",
journal = j-IJQC,
volume = "77",
number = "1",
pages = "187--191",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:27:58 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70004258/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/70004258/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70004258&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Canuto:2000:HBB,
author = "Sylvio Canuto and Kaline Coutinho",
title = "From hydrogen bond to bulk: {Solvation} analysis of
the $n$-$ \pi $ * transition of formaldehyde in water",
journal = j-IJQC,
volume = "77",
number = "1",
pages = "192--198",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:27:58 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70004259/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/70004259/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70004259&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Aida:2000:CAH,
author = "M. Aida and H. Yamataka and M. Dupuis",
title = "Critical assessment of the hybrid {QM\slash
MM-pol-vib} approach: {Small} water clusters using
polarizable flexible water potentials",
journal = j-IJQC,
volume = "77",
number = "1",
pages = "199--210",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:27:58 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70004260/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/70004260/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70004260&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Klimkans:2000:VME,
author = "Agris Klimk{\=a}ns and Sven Larsson",
title = "Vibrational model for electron transfer in the limit
of small activation barriers",
journal = j-IJQC,
volume = "77",
number = "1",
pages = "211--220",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:27:58 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70004262/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/70004262/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70004262&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Jorgensen:2000:PTR,
author = "Solvejg J{\o}rgensen and Kurt V. Mikkelsen",
title = "Proton transfer reactions in solution",
journal = j-IJQC,
volume = "77",
number = "1",
pages = "221--239",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:27:58 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70004263/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/70004263/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70004263&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Shukla:2000:IES,
author = "M. K. Shukla and J. Leszczynski",
title = "Investigations of the excited-state properties of
isocytosine: {An} ab initio approach",
journal = j-IJQC,
volume = "77",
number = "1",
pages = "240--254",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:27:58 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70004264/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/70004264/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70004264&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Newton:2000:MDA,
author = "Marshall D. Newton",
title = "Modeling donor\slash acceptor interactions: {Combined}
roles of theory and computation",
journal = j-IJQC,
volume = "77",
number = "1",
pages = "255--263",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:27:58 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70004265/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/70004265/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70004265&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Li:2000:TRT,
author = "Jiabo Li and Christopher J. Cramer and Donald G.
Truhlar",
title = "Two-response-time model based on {CM2\slash INDO\slash
S2} electrostatic potentials for the dielectric
polarization component of solvatochromic shifts on
vertical excitation energies",
journal = j-IJQC,
volume = "77",
number = "1",
pages = "264--280",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:27:58 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70004266/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/70004266/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70004266&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Li:2000:ESC,
author = "Xiangzhu Li and Josef Paldus",
title = "Effect of spin contamination on the prediction of
barrier heights by coupled-cluster theory: {F $+$ H$_2$
$ \rightarrow $ HF $+$ H} reaction",
journal = j-IJQC,
volume = "77",
number = "1",
pages = "281--290",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:27:58 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70004267/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/70004267/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70004267&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Ghanty:2000:TIE,
author = "Tapan K. Ghanty and Ernest R. Davidson",
title = "Theoretical investigation of electronic structure and
{ESR} hyperfine parameters for the {CuH$^+$} molecule",
journal = j-IJQC,
volume = "77",
number = "1",
pages = "291--300",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:27:58 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70004268/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/70004268/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70004268&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Coutinho-Neto:2000:SBB,
author = "Mauricio Coutinho-Neto and Erik Deumens and Yngve
{\"O}hrn",
title = "Selective bond breaking in {H+HOD} reaction",
journal = j-IJQC,
volume = "77",
number = "1",
pages = "301--304",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:27:58 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70004269/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/70004269/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70004269&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Gauss:2000:ESL,
author = "J{\"u}rgen Gauss and John F. Stanton",
title = "Equilibrium structure of {LiCCH}",
journal = j-IJQC,
volume = "77",
number = "1",
pages = "305--310",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:27:58 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70004270/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/70004270/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70004270&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Gagliardi:2000:DRA,
author = "Laura Gagliardi and Stefano Evangelisti and Anders
Bernhardsson and Roland Lindh and Bj{\"o}rn O. Roos",
title = "Dissociation reaction of {N$_8$} azapentalene to
{4N$_2$}: {A} theoretical study",
journal = j-IJQC,
volume = "77",
number = "1",
pages = "311--315",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:27:58 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70004271/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/70004271/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70004271&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Staroverov:2000:EDR,
author = "Viktor N. Staroverov and Ernest R. Davidson",
title = "Electron distributions in radicals",
journal = j-IJQC,
volume = "77",
number = "1",
pages = "316--323",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:27:58 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70004273/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/70004273/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70004273&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Bruna:2000:CES,
author = "Pablo J. Bruna and Friedrich Grein",
title = "Comparing electron-spin $g$-tensor results of
first-row radicals with those of higher rows",
journal = j-IJQC,
volume = "77",
number = "1",
pages = "324--335",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:27:58 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70004274/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/70004274/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70004274&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Politzer:2000:KSS,
author = "Peter Politzer and Pat Lane",
title = "{Kohn--Sham} studies of oxygen systems",
journal = j-IJQC,
volume = "77",
number = "1",
pages = "336--340",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:27:58 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70004275/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/70004275/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70004275&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Nakatsuji:2000:MMS,
author = "Hiroshi Nakatsuji and Zhen-Ming Hu",
title = "Mechanism of methanol synthesis on {Cu(100)} and
{Zn\slash Cu(100)} surfaces: {Comparative} dipped
adcluster model study",
journal = j-IJQC,
volume = "77",
number = "1",
pages = "341--349",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:27:58 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70004276/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/70004276/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70004276&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Head:2000:VAF,
author = "John D. Head",
title = "A vibrational analysis with {Fermi} resonances for
methoxy adsorption on {Cu(111)} using ab initio cluster
calculations",
journal = j-IJQC,
volume = "77",
number = "1",
pages = "350--357",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:27:58 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70004277/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/70004277/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70004277&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Sabin:2000:MSC,
author = "John R. Sabin and S. B. Trickey and S. Peter Apell and
J. Oddershede",
title = "Molecular shape, capacitance, and chemical hardness",
journal = j-IJQC,
volume = "77",
number = "1",
pages = "358--366",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:27:58 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70004278/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/70004278/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70004278&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Micha:2000:MPM,
author = "David A. Micha and Zhigang Yi",
title = "Molecular photoexcitation in a medium: {Density}
operator approach",
journal = j-IJQC,
volume = "77",
number = "1",
pages = "367--375",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:27:58 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70004279/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/70004279/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70004279&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Ho:2000:SEC,
author = "Minhhuy H{\^o} and Hartmut L. Schmider and Donald F.
Weaver and Vedene H. {Smith, Jr.} and Robin P. Sagar
and Rodolfo O. Esquivel",
title = "{Shannon} entropy of chemical changes: {$ {S_N}_2 $}
displacement reactions",
journal = j-IJQC,
volume = "77",
number = "1",
pages = "376--382",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:27:58 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70004280/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/70004280/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70004280&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Ruhoff:2000:ACF,
author = "Peder Thusgaard Ruhoff and Mark A. Ratner",
title = "Algorithms for computing {Franck--Condon} overlap
integrals",
journal = j-IJQC,
volume = "77",
number = "1",
pages = "383--392",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:27:58 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70004281/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/70004281/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70004281&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Shuford:2000:QCC,
author = "Kevin L. Shuford and Jeffrey L. Krause",
title = "Quantum control of charge carriers in quantum wells",
journal = j-IJQC,
volume = "77",
number = "1",
pages = "393--402",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:27:58 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70004282/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/70004282/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70004282&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Cedillo:2000:AMP,
author = "Andr{\'e}s Cedillo and Pratim K. Chattaraj and Robert
G. Parr",
title = "Atoms-in-molecules partitioning of a molecular
density",
journal = j-IJQC,
volume = "77",
number = "1",
pages = "403--407",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:27:58 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70004284/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/70004284/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70004284&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Seo:2000:GPM,
author = "Dong-Kyun Seo and Garegin Papoian and Roald Hoffmann",
title = "Generalized perturbational molecular orbital {(PMO)}
theory",
journal = j-IJQC,
volume = "77",
number = "1",
pages = "408--420",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:27:58 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70004285/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/70004285/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70004285&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Cundari:2000:PTP,
author = "Thomas R. Cundari and Jun Deng and Wentao Fu",
title = "{PM3}(tm) parameterization using genetic algorithms",
journal = j-IJQC,
volume = "77",
number = "1",
pages = "421--432",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:27:58 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70004286/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/70004286/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70004286&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Ishikawa:2000:RMM,
author = "Yasuyuki Ishikawa and Marius Jonas Vilkas and Konrad
Koc",
title = "Relativistic multireference {M{\o}ller--Plesset}
perturbation theory calculations for siliconlike ions",
journal = j-IJQC,
volume = "77",
number = "1",
pages = "433--445",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:27:58 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70004287/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/70004287/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70004287&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Mahlmann:2000:ZFS,
author = "J{\"u}rgen M{\"a}hlmann and Martin Klessinger",
title = "Zero-field splitting calculations based on
semiempirical {MR-CI} wave functions",
journal = j-IJQC,
volume = "77",
number = "1",
pages = "446--453",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:27:58 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70004288/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/70004288/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70004288&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Broo:2000:TCM,
author = "Anders Broo",
title = "Theoretical characterization of a multifunctional
electrooptical molecular device: {Photochemical}
ring-opening mechanism of indolinospirobenzopyran",
journal = j-IJQC,
volume = "77",
number = "1",
pages = "454--467",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:27:58 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70004289/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/70004289/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70004289&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Monkhorst:2000:WQC,
author = "Hendrik J. Monkhorst",
title = "On the wanderings of a quantum chemist in the world of
fusion power and politics",
journal = j-IJQC,
volume = "77",
number = "1",
pages = "468--472",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:27:58 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70004290/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/70004290/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70004290&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Martin:2000:ANB,
author = "Bodo Martin and Peter Gedeck and Timothy Clark",
title = "Additive {NDDO}-based atomic polarizability model",
journal = j-IJQC,
volume = "77",
number = "1",
pages = "473--497",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:27:58 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70004291/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/70004291/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70004291&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2000:LPb,
author = "Anonymous",
title = "List of participants",
journal = j-IJQC,
volume = "77",
number = "1",
pages = "498--507",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:27:58 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70004292/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/70004292/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70004292&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2000:MCZ,
author = "Anonymous",
title = "{Michael C. Zerner}",
journal = j-IJQC,
volume = "77",
number = "1",
pages = "ix--ix",
month = "????",
year = "2000",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/(SICI)1097-461X(2000)77:1<IX::AID-QUA1>3.0.CO;2-Z",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:27:58 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70004298/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/70004298/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70004298&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Corella-Madueno:2000:TEA,
author = "A. Corella-Madue{\~n}o and R. A. Rosas and J. L.
Mar{\'\i}n and R. Riera",
title = "Two-electron atomic systems confined within spheroidal
boxes",
journal = j-IJQC,
volume = "77",
number = "2",
pages = "509--515",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:00 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70002218/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/70002218/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70002218&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Blaudeau:2000:AOB,
author = "J.-P. Blaudeau and S. R. Brozell and S. Matsika and Z.
Zhang and R. M. Pitzer",
title = "Atomic orbital basis sets for use with effective core
potentials",
journal = j-IJQC,
volume = "77",
number = "2",
pages = "516--520",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:00 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70002210/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/70002210/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70002210&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Nesbet:2000:ECE,
author = "R. K. Nesbet",
title = "Exchange and correlation energy in density functional
theory",
journal = j-IJQC,
volume = "77",
number = "2",
pages = "521--525",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:00 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70002211/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/70002211/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70002211&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Sjoqvist:2000:DEN,
author = "Erik Sj{\"o}qvist",
title = "Degree of electron-nuclear entanglement in molecular
states",
journal = j-IJQC,
volume = "77",
number = "2",
pages = "526--533",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:00 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70002212/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/70002212/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70002212&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Gineityte:2000:GDF,
author = "V. Gineityte",
title = "Generalization of the {Dewar} formula for total
energies of molecules",
journal = j-IJQC,
volume = "77",
number = "2",
pages = "534--543",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:00 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70002213/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/70002213/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70002213&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Ujaque:2000:CSD,
author = "Gregori Ujaque and Feliu Maseras and Agust{\'\i}
Lled{\'o}s",
title = "A comparative study of {DFT} and traditional ab initio
methodologies on the {OsO$_4$} molecule",
journal = j-IJQC,
volume = "77",
number = "2",
pages = "544--551",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:00 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70002214/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/70002214/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70002214&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Fischer:2000:NSE,
author = "Patrick Fischer",
title = "Numerical solution of eigenvalue problems by means of
a wavelet-based {Lanczos} decomposition",
journal = j-IJQC,
volume = "77",
number = "2",
pages = "552--562",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:00 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70002215/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/70002215/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70002215&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Korambath:2000:IMO,
author = "Prakashan P. Korambath and ``Babu'' B. K. Singaraju
and Shashi P. Karna",
title = "Ab initio molecular orbital theory study of {GaAs}
clusters: {The} geometry",
journal = j-IJQC,
volume = "77",
number = "2",
pages = "563--573",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:00 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70002216/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/70002216/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70002216&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Mishra:2000:NOS,
author = "Rama K. Mishra and Ying-Ting Lin and Shyi-Long Lee",
title = "Nonlinear optical study of the five {IPR} isomers of
{C$_{78}$} generated by capping {C$_{72}$} through
{C$_6$}",
journal = j-IJQC,
volume = "77",
number = "2",
pages = "574--579",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:00 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70002217/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/70002217/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70002217&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Panin:2000:ESC,
author = "A. I. Panin and A. V. Tulub",
title = "Electronic structure of cations {X\bond OH$_2^+$ (X =
C, N, O)}",
journal = j-IJQC,
volume = "77",
number = "2",
pages = "580--588",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:00 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70002208/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/70002208/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70002208&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Binning:2000:DFC,
author = "R. C. {Binning, Jr.} and Meng-Sheng Liao and Carlos R.
Cabrera and Yasuyuki Ishikawa and Hakim Iddir and
Renxuan Liu and E. S. Smotkin and Antonio J.
{Aldykiewicz, Jr.} and Deborah J. Myers",
title = "Density functional calculations on {CO} attached to
{Pt}$_n$ {Ru}$_{(10 - n)}$ ($ n = 6 {\rm - -}10$)
clusters",
journal = j-IJQC,
volume = "77",
number = "2",
pages = "589--598",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:00 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70002209/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/70002209/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70002209&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Varela:2000:SMP,
author = "M. P. B{\'e}ccar Varela and M. C. Caputo and M. B.
Ferraro and P. Lazzeretti and M. C. Mariani and D.
Rial",
title = "Some mathematical properties of gauge transformations
with respect to the {Coulomb} gauge: {Variational}
analysis of an energy functional",
journal = j-IJQC,
volume = "77",
number = "3",
pages = "599--606",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:01 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70004063/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/70004063/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70004063&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Mukhopadhyay:2000:SCA,
author = "Atri Mukhopadhyay",
title = "On the structure of the {Clifford} algebra unitary
group adapted states in the many-electron correlation
problem",
journal = j-IJQC,
volume = "77",
number = "3",
pages = "607--614",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:01 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70004056/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/70004056/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70004056&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Cao:2000:AIR,
author = "Xiaoping Cao and Yan Wang",
title = "Analytical irreducible representation bases of the
single and double icosahedral groups and their
applications",
journal = j-IJQC,
volume = "77",
number = "3",
pages = "615--624",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:01 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70004057/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/70004057/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70004057&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Deleuze:2000:CMR,
author = "Michael S. Deleuze and Barry T. Pickup and David J.
Wilton",
title = "Calculation of molecular response properties with the
second-order coupled perturbed electron propagator",
journal = j-IJQC,
volume = "77",
number = "3",
pages = "625--640",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:01 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70004058/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/70004058/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70004058&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Buck:2000:SRS,
author = "Henk Buck",
title = "Symmetry restrictions as starting point for the
determination of geometric representations and the
dynamics of cyclic$ \pi $ systems",
journal = j-IJQC,
volume = "77",
number = "3",
pages = "641--650",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:01 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70004059/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/70004059/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70004059&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Staroverov:2000:CDS,
author = "Viktor N. Staroverov and Ernest R. Davidson",
title = "Charge densities for singlet and triplet electron
pairs",
journal = j-IJQC,
volume = "77",
number = "3",
pages = "651--660",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:01 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70004060/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/70004060/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70004060&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Palafox:2000:SFP,
author = "Mauricio Alcolea Palafox",
title = "Scaling factors for the prediction of vibrational
spectra. {I}. {Benzene} molecule",
journal = j-IJQC,
volume = "77",
number = "3",
pages = "661--684",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:01 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70004061/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/70004061/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70004061&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Robert:2000:GTA,
author = "David Robert and Ramon Carb{\'o}-Dorca",
title = "General trends in atomic and nuclear quantum
similarity measures",
journal = j-IJQC,
volume = "77",
number = "3",
pages = "685--692",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:01 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70004062/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/70004062/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70004062&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Planelles:2000:RAA,
author = "Josep Planelles and Guillermo Peris and Josef Paldus",
title = "Reciprocal adjustment of approximate coupled cluster
and configuration interaction approaches",
journal = j-IJQC,
volume = "77",
number = "4",
pages = "693--703",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:02 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70500241/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/70500241/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70500241&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Matamala-Vasquez:2000:AAA,
author = "Adelio Matamala-V{\'a}squez and Josep Planelles",
title = "Algebraic approach to the asymmetric rigid rotor",
journal = j-IJQC,
volume = "77",
number = "4",
pages = "704--709",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:02 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70500245/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/70500245/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70500245&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Ponec:2000:MBO,
author = "Robert Ponec and Alicia Torre and Luis Lain and
Roberto C. Bochicchio",
title = "Multicenter bonding in open-shell systems. {A}
nonlinear population analysis approach",
journal = j-IJQC,
volume = "77",
number = "4",
pages = "710--715",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:02 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70500246/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/70500246/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70500246&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Amovilli:2000:FBD,
author = "C. Amovilli and N. H. March and T. G{\'a}l and {\'A}.
Nagy",
title = "Force-balance and differential equation for the
ground-state electron density in atoms and molecules",
journal = j-IJQC,
volume = "77",
number = "4",
pages = "716--720",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:02 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70500247/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/70500247/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70500247&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Matamala-Vasquez:2000:CPM,
author = "Adelio Matamala-V{\'a}squez and Jacek Karwowski",
title = "Commutator perturbation method in the study of
vibrational-rotational spectra of diatomic molecules",
journal = j-IJQC,
volume = "77",
number = "4",
pages = "721--726",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:02 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70500248/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/70500248/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70500248&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Goller:2000:INC,
author = "Andreas G{\"o}ller and Ulrich-Walter Grummt",
title = "Implementation of an {NDDO\slash CI\slash SOS}
approach for second-order hyperpolarizabilities",
journal = j-IJQC,
volume = "77",
number = "4",
pages = "727--760",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:02 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70500249/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/70500249/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70500249&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{El-Taher:2000:TSP,
author = "S. El-Taher and Adel A. Mohamed",
title = "Theoretical study on peroxyl radical additions to
methyl-substituted ethenes",
journal = j-IJQC,
volume = "77",
number = "4",
pages = "761--771",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:02 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70500250/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/70500250/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70500250&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Chen:2000:TSM,
author = "P. C. Chen and F. M. Chang",
title = "Theoretical study on the molecular structures of
toluene, para-fluorotoluene, para-chlorotoluene, and
4-methylpyridine and their sixfold internal rotational
barriers",
journal = j-IJQC,
volume = "77",
number = "4",
pages = "772--778",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:02 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70500251/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/70500251/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70500251&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Marmorino:2000:LBP,
author = "M. G. Marmorino and J. C. Schug and C. A. Beattie",
title = "Lower bound problems and bounds to atomic ionization
energies",
journal = j-IJQC,
volume = "77",
number = "4",
pages = "779--784",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:02 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70500252/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/70500252/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70500252&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Rivas-Silva:2000:ICA,
author = "J. F. Rivas-Silva and L. Rodr{\'\i}guez-Merino and M.
Berrondo and A. Flores-Riveros",
title = "Ab initio calculations for absorption and emission
energies of alkali halide crystals doped with
thallium",
journal = j-IJQC,
volume = "77",
number = "4",
pages = "785--790",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:02 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70500242/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/70500242/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70500242&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Okuno:2000:ESR,
author = "Yoshishige Okuno",
title = "Extension of solution-reaction-surface description to
examination of nonequilibrium solvation effect for
microsolvated reaction",
journal = j-IJQC,
volume = "77",
number = "4",
pages = "791--796",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:02 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70500243/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/70500243/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70500243&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Deumens:2000:BR,
author = "Erik Deumens",
title = "Book review",
journal = j-IJQC,
volume = "77",
number = "4",
pages = "797--797",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:02 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/70500244/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/70500244/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=70500244&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Svane:2000:SIC,
author = "A. Svane and W. M. Temmerman and Z. Szotek and J.
L{\ae}gsgaard and H. Winter",
title = "Self-interaction-corrected local-spin-density
calculations for rare earth materials",
journal = j-IJQC,
volume = "77",
number = "5",
pages = "799--813",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:02 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/71000343/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/71000343/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=71000343&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Kurth:2000:REC,
author = "Stefan Kurth and John P. Perdew",
title = "Role of the exchange-correlation energy: {Nature}'s
glue",
journal = j-IJQC,
volume = "77",
number = "5",
pages = "814--818",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:02 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/71000344/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/71000344/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=71000344&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Ziesche:2000:HCS,
author = "Paul Ziesche and Jianmin Tao and Michael Seidl and
John P. Perdew",
title = "How correlation suppresses density fluctuations in the
uniform electron gas of one, two, or three dimensions",
journal = j-IJQC,
volume = "77",
number = "5",
pages = "819--830",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:02 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/71000345/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/71000345/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=71000345&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Bowler:2000:PMI,
author = "D. R. Bowler and I. J. Bush and M. J. Gillan",
title = "Practical methods for ab initio calculations on
thousands of atoms",
journal = j-IJQC,
volume = "77",
number = "5",
pages = "831--842",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:02 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/71000346/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/71000346/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=71000346&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Springborg:2000:ESP,
author = "Michael Springborg",
title = "Electronic and structural properties of extended-chain
compounds and polymers",
journal = j-IJQC,
volume = "77",
number = "5",
pages = "843--858",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:02 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/71000347/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/71000347/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=71000347&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Starikov:2000:NAO,
author = "E. B. Starikov",
title = "Nucleic acids as objects of material science:
{Importance} of quantum chemical and quantum mechanical
studies",
journal = j-IJQC,
volume = "77",
number = "5",
pages = "859--870",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:02 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/71000348/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/71000348/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=71000348&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Alfe:2000:RDI,
author = "D. Alf{\`e} and G. A. de Wijs and G. Kresse and M. J.
Gillan",
title = "Recent developments in ab initio thermodynamics",
journal = j-IJQC,
volume = "77",
number = "5",
pages = "871--879",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:02 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/71000349/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/71000349/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=71000349&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Christensen:2000:ESM,
author = "N. E. Christensen and D. L. Novikov",
title = "Electronic structure of materials under pressure",
journal = j-IJQC,
volume = "77",
number = "5",
pages = "880--894",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:02 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/71000350/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/71000350/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=71000350&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Milman:2000:ESP,
author = "V. Milman and B. Winkler and J. A. White and C. J.
Pickard and M. C. Payne and E. V. Akhmatskaya and R. H.
Nobes",
title = "Electronic structure, properties, and phase stability
of inorganic crystals: {A} pseudopotential plane-wave
study",
journal = j-IJQC,
volume = "77",
number = "5",
pages = "895--910",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:02 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/71000341/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/71000341/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=71000341&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Matar:2000:LSD,
author = "S. F. Matar",
title = "Local spin density functional investigations of the
chemical bonding and of the magnetism in some uranium
ternary intermetallic systems: {How} physics and
chemistry can meet in the solid state",
journal = j-IJQC,
volume = "77",
number = "5",
pages = "911--926",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:02 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/71000342/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/71000342/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=71000342&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Defranceschi:2000:I,
author = "M. Defranceschi",
title = "Introduction",
journal = j-IJQC,
volume = "77",
number = "5",
pages = "v--v",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:02 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/71000340/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/71000340/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=71000340&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Willaime:2000:ESC,
author = "F. Willaime and A. Satta and M. Nastar and O. Le
Bacq",
title = "Electronic structure calculations of vacancy
parameters in transition metals: {Impact} on the bcc
self-diffusion anomaly",
journal = j-IJQC,
volume = "77",
number = "6",
pages = "927--939",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:03 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/71000984/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/71000984/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=71000984&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Kleinman:2000:FPC,
author = "Leonard Kleinman and D. M. Bylander",
title = "Full potential calculations of the spiral spin density
wave ground state of $ \gamma $-{Fe}",
journal = j-IJQC,
volume = "77",
number = "6",
pages = "940--950",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:03 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/71000976/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/71000976/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=71000976&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Reining:2000:FPC,
author = "Lucia Reining and Olivia Pulci and Maurizia Palummo
and Giovanni Onida",
title = "First-principles calculations of electronic
excitations in clusters",
journal = j-IJQC,
volume = "77",
number = "6",
pages = "951--960",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:03 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/71000977/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/71000977/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=71000977&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Lopez-Moraza:2000:SSC,
author = "Sara L{\'o}pez-Moraza and Luis Seijo and Zoila
Barandiar{\'a}n",
title = "Structure and spectroscopy of {Cr$^{3+}$} defects in
{KMgF$_3$}, {KZnF$_3$}, and {CsCaF$_3$} crystals. {An}
ab initio model potential embedded cluster study",
journal = j-IJQC,
volume = "77",
number = "6",
pages = "961--972",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:03 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/71000978/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/71000978/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=71000978&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Bassani:2000:OIJ,
author = "F. Bassani and G. C. {La Rocca} and V. M. Agranovich",
title = "Organic-inorganic junctions and microcavities: {New}
effects and applications",
journal = j-IJQC,
volume = "77",
number = "6",
pages = "973--981",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:03 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/71000979/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/71000979/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=71000979&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Gupta:2000:ESH,
author = "M. Gupta",
title = "Electronic structure of hydrogen storage materials",
journal = j-IJQC,
volume = "77",
number = "6",
pages = "982--990",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:03 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/71000980/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/71000980/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=71000980&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Louis-Achille:2000:ESM,
author = "Vanina Louis-Achille and Laurent {De Windt} and
Mireille Defranceschi",
title = "Electronic structure of minerals: {The} apatite group
as a relevant example",
journal = j-IJQC,
volume = "77",
number = "6",
pages = "991--1006",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:03 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/71000981/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/71000981/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=71000981&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Eyert:2000:BNA,
author = "Volker Eyert",
title = "Basic notions and applications of the augmented
spherical wave method",
journal = j-IJQC,
volume = "77",
number = "6",
pages = "1007--1031",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:03 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/71000982/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/71000982/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=71000982&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Pisani:2000:CET,
author = "C. Pisani and R. Dovesi and C. Roetti and M. Caus{\`a}
and R. Orlando and S. Casassa and V. R. Saunders",
title = "{{\sc Crystal}} and {{\sc Embed}}, two computational
tools for the ab initio study of electronic properties
of crystals",
journal = j-IJQC,
volume = "77",
number = "6",
pages = "1032--1048",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:03 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/71000983/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/71000983/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=71000983&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{March:2000:ETR,
author = "N. H. March",
title = "Electron theory related to mechanical properties of
condensed phases",
journal = j-IJQC,
volume = "77",
number = "6",
pages = "1049--1059",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:03 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/71000975/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/71000975/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=71000975&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Burrows:2000:BGF,
author = "B. L. Burrows and S. G. Davison",
title = "Binomial {Green} functions",
journal = j-IJQC,
volume = "78",
number = "1",
pages = "1--4",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:03 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/71001661/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/71001661/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=71001661&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Colpa:2000:SFP,
author = "J. P. Colpa and F. P. Temme",
title = "{Schur} functions over polyhedral lattice-point
models: {Contrasts} in determinacy criteria for $
((\lambda_1 \lambda_2) \vdash n) $ vs. $ ((\lambda_1
\lambda_2, \cdots, \lambda_{m \leq (n / 2)}) \vdash n)
$ partite {SU($m$)} $ \times $ {\cal {S}}$_n$ group
embeddings: {SU($m$)} $ \times $ {\cal {S}}$_8$ $
\downarrow $ {\cal {D}}$_4$ spin symmetry of
{[H$^{11}$B]}",
journal = j-IJQC,
volume = "78",
number = "1",
pages = "5--14",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:03 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/71001653/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/71001653/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=71001653&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Pinheiro:2000:IGC,
author = "J. C. Pinheiro and F. E. Jorge and E. V. R. de
Castro",
title = "An improved generator coordinate {Hartree--Fock}
method applied to the choice of contracted {Gaussian}
basis sets for first-row diatomic molecules",
journal = j-IJQC,
volume = "78",
number = "1",
pages = "15--23",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:03 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/71001654/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/71001654/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=71001654&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Penotti:2000:ISF,
author = "Fabio E. Penotti",
title = "On the identification of symmetry-forbidden spin
subspaces for configurations employing nonorthogonal
orbitals",
journal = j-IJQC,
volume = "78",
number = "1",
pages = "24--31",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:03 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/71001655/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/71001655/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=71001655&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Zhang:2000:TSS,
author = "Dongju Zhang and Bingyou Zhuang and Dacheng Feng and
Chengbu Liu",
title = "Theoretical study of self-exchange electron-transfer
reactions for the {M(H$_2$O) (M = V, Cr, Mn, and Fe)}
systems",
journal = j-IJQC,
volume = "78",
number = "1",
pages = "32--41",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:03 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/71001656/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/71001656/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=71001656&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Rocha:2000:IRP,
author = "Willian R. Rocha and Wagner B. {De Almeida}",
title = "Insertion reaction of propene into {Rh\bond{}H} bond
in {HRh(CO)(PH$_3$)$_2$ (C$_3$ H$_6$)} compound: {A}
density functional study",
journal = j-IJQC,
volume = "78",
number = "1",
pages = "42--51",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:03 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/71001657/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/71001657/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=71001657&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Abu-Eittah:2000:ETS,
author = "Rafie H. Abu-Eittah and Yahya M. Ibrahim",
title = "Experimental and theoretical study of the electronic
absorption spectra of some 1,2-benzoquinone diazides:
{Closed}-open tautomerism",
journal = j-IJQC,
volume = "78",
number = "1",
pages = "52--62",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:03 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/71001658/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/71001658/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=71001658&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Sutcliffe:2000:BR,
author = "Brian T. Sutcliffe",
title = "Book review",
journal = j-IJQC,
volume = "78",
number = "1",
pages = "63--64",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:03 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/71001659/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/71001659/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=71001659&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Sullivan:2000:BRa,
author = "Neil S. Sullivan",
title = "Book review",
journal = j-IJQC,
volume = "78",
number = "1",
pages = "65--66",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:03 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/71001660/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/71001660/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=71001660&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Sullivan:2000:BRb,
author = "Neil S. Sullivan",
title = "Book review",
journal = j-IJQC,
volume = "78",
number = "1",
pages = "67--68",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:03 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/71001651/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/71001651/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=71001651&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2000:E,
author = "Anonymous",
title = "Erratum",
journal = j-IJQC,
volume = "78",
number = "1",
pages = "69--69",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:03 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/71001652/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/71001652/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=71001652&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Temme:2000:CCE,
author = "F. P. Temme",
title = "{Cayleyan} {\cal {S}}$_n$-encoded {SU(2)}$ \times
${\cal {S}}$_n$ $ \downarrow {\cal {G}}$ embeddings:
{Nuclear} spin permutation symmetries via polyhedral
lattice-point models, for modulo-$i$ {$ \chi ({\cal
{C}}_i({\cal {S}}_n \downarrow {\cal G}))$}
combinatorial invariance sets",
journal = j-IJQC,
volume = "78",
number = "2",
pages = "71--82",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:05 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/71005520/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/71005520/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=71005520&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Rico:2000:MFT,
author = "J. Fern{\'a}ndez Rico and J. J. Fern{\'a}ndez and I.
Ema and R. L{\'o}pez and G. Ram{\'\i}rez",
title = "Master formulas for two- and three-center one-electron
integrals involving {Cartesian GTO}, {STO}, and {BTO}",
journal = j-IJQC,
volume = "78",
number = "2",
pages = "83--93",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:05 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/71005515/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/71005515/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=71005515&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Li:2000:TSI,
author = "Jinshan Li and Heming Xiao and Haishan Dong",
title = "Theoretical study on intermolecular interaction of
epoxyethane dimer",
journal = j-IJQC,
volume = "78",
number = "2",
pages = "94--98",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:05 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/71005516/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/71005516/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=71005516&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Mora:2000:ESC,
author = "M. A. Mora and Laura Galicia and Humberto
V{\'a}zquez",
title = "Electronic structure and conformation of aniline and
meta-chloroaniline dimers",
journal = j-IJQC,
volume = "78",
number = "2",
pages = "99--111",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:05 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/71005517/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/71005517/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=71005517&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Ye:2000:ESL,
author = "Yuan-Jie Ye and Yan Jiang",
title = "Electronic structures and long-range electron transfer
through {DNA} molecules",
journal = j-IJQC,
volume = "78",
number = "2",
pages = "112--130",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:05 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/71005518/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/71005518/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=71005518&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Reis:2000:DCS,
author = "H. Reis and M. G. Papadopoulos and I. Boustani",
title = "{DFT} calculations of static dipole polarizabilities
and hyperpolarizabilities for the boron clusters
{B$_n$} ($ n = 3 {\rm - -}8, 10$)",
journal = j-IJQC,
volume = "78",
number = "2",
pages = "131--135",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:05 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/71005519/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/71005519/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=71005519&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Rico:2000:MIG,
author = "J. Fern{\'a}ndez Rico and J. J. Fern{\'a}ndez and R.
L{\'o}pez and G. Ram{\'\i}rez",
title = "Molecular integrals for {Gaussian} and
exponential-type functions: {Shift} operators",
journal = j-IJQC,
volume = "78",
number = "3",
pages = "137--145",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:06 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/71007682/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/71007682/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=71007682&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Guseinov:2000:CAM,
author = "I. I. Guseinov and B. A. Mamedov",
title = "On the calculation of arbitrary multielectron
molecular integrals over {Slater}-type orbitals using
recurrence relations for overlap integrals {I}.
{Single}-center expansion method",
journal = j-IJQC,
volume = "78",
number = "3",
pages = "146--152",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:06 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/71007683/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/71007683/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=71007683&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Li:2000:PCC,
author = "Shuhua Li and Jing Ma and Yuansheng Jiang",
title = "Pair-correlated configuration interaction method and
its approximate version for solving the electron
correlation problem in molecules",
journal = j-IJQC,
volume = "78",
number = "3",
pages = "153--167",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:06 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/71007684/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/71007684/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=71007684&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Nalewajski:2000:CSE,
author = "Roman F. Nalewajski",
title = "Charge sensitivities of the externally interacting
open reactants",
journal = j-IJQC,
volume = "78",
number = "3",
pages = "168--178",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:06 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/71007685/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/71007685/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=71007685&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Buck:2000:OMC,
author = "Henk Buck",
title = "Odd-membered {C}$_2 v$ $ \pi $-cyclic mono- and
dications with internal cross-linking. {A H{\"u}ckel}
approach for the description of antiaromaticity",
journal = j-IJQC,
volume = "78",
number = "3",
pages = "179--185",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:06 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/71007686/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/71007686/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=71007686&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Zhou:2000:SDF,
author = "Zhengyu Zhou and Aiping Fu and Dongmei Du",
title = "Studies on density functional theory for the
electron-transfer reaction mechanism between
{M-C$_6$H$_6$} and {M$^+$-C$_6$H$_6$} complexes in the
gas phase",
journal = j-IJQC,
volume = "78",
number = "3",
pages = "186--194",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:06 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/71007687/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/71007687/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=71007687&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Braunheim:2000:QNN,
author = "Benjamin B. Braunheim and Carey K. Bagdassarian and
Vern L. Schramm and Steven D. Schwartz",
title = "Quantum neural networks can predict binding free
energies for enzymatic inhibitors",
journal = j-IJQC,
volume = "78",
number = "3",
pages = "195--204",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:06 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/71007688/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/71007688/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=71007688&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Ohrn:2000:MCZ,
author = "Yngve {\"O}hrn and John R. Sabin",
title = "{Michael Charles Zerner}",
journal = j-IJQC,
volume = "78",
number = "4",
pages = "205--205",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:06 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72000082/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/72000082/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72000082&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Negadi:2000:PPT,
author = "Tidjani N{\'e}gadi",
title = "On the planar periodic table",
journal = j-IJQC,
volume = "78",
number = "4",
pages = "206--211",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:06 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/bibnet/authors/h/harris-frank-e.bib;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72000074/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/72000074/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72000074&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Obermayr:2000:MPL,
author = "Werner Obermayr",
title = "Method for performing {LCAO} band structure
calculations in crystalline solids: {Application} to
rubidium",
journal = j-IJQC,
volume = "78",
number = "4",
pages = "212--225",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:06 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72000075/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/72000075/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72000075&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Dykstra:2000:ESO,
author = "Clifford E. Dykstra and Ernest R. Davidson",
title = "Enhanced second-order treatment of electron pair
correlation",
journal = j-IJQC,
volume = "78",
number = "4",
pages = "226--236",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:06 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72000076/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/72000076/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72000076&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Wu:2000:EMM,
author = "Yue Wu and Hong Gang Zhao and Xiaoping Liu and Jiping
Li and Kaihai Yang and Hong Bin He",
title = "Evaluation of molecular moments by three methods",
journal = j-IJQC,
volume = "78",
number = "4",
pages = "237--244",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:06 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72000077/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/72000077/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72000077&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Li:2000:QCSa,
author = "Ming Li and Rugang Xie and Changwei Hu and Xin Wang
and Anmin Tian",
title = "Quantum chemical study on enantioselective reduction
of aromatic ketones catalyzed by chiral cyclic
sulfur-containing oxazaborolidines. {Part} 1.
{Structures} and properties of catalysts",
journal = j-IJQC,
volume = "78",
number = "4",
pages = "245--251",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:06 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72000078/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/72000078/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72000078&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Li:2000:QCSb,
author = "Ming Li and Rugang Xie and Shuanghe Tian and Anmin
Tian",
title = "Quantum chemical study on enantioselective reduction
of aromatic ketones catalyzed by chiral cyclic
sulfur-containing oxazaborolidines. {Part} 2.
{Structures} of catalyst-borane-ketone adducts",
journal = j-IJQC,
volume = "78",
number = "4",
pages = "252--260",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:06 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72000079/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/72000079/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72000079&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Li:2000:QCSc,
author = "Ming Li and Rugang Xie and Xairong Hu and Anmin Tian",
title = "Quantum chemical study on enantioselective reduction
of aromatic ketones catalyzed by chiral cyclic
sulfur-containing oxazaborolidines. {Part} 3.
{Structures} of catalyst-alkoxyborane adducts",
journal = j-IJQC,
volume = "78",
number = "4",
pages = "261--268",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:06 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72000080/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/72000080/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72000080&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Lu:2000:PES,
author = "Yuhui Lu and Daiqian Xie and Guosen Yan",
title = "A potential energy surface for the electronic ground
state of {CO$_2$}",
journal = j-IJQC,
volume = "78",
number = "4",
pages = "269--280",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:06 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72000081/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/72000081/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72000081&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Zhou:2000:ISI,
author = "Yu-Fang Zhou and Cheng-Bu Liu",
title = "Ab initio study of ice catalyzation of {HOCl} + {HCl}
reaction",
journal = j-IJQC,
volume = "78",
number = "4",
pages = "281--284",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:06 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72000072/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/72000072/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72000072&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Jiang:2000:TSO,
author = "Hua Liang Jiang and Xiao Qin Huang and Suo Bao Rong
and Xiao Min Luo and Jian Zhong Chen and Yun Tang and
Kai Xian Chen and You Cheng Zhu and Wen Qiao Jin and
Zhi Qiang Chi and Ru Yun Ji and Yang Cao",
title = "Theoretical studies on opioid receptors and ligands.
{I}. {Molecular} modeling and {QSAR} studies on the
interaction mechanism of fentanyl analogs binding to$
\mu $-opioid receptor",
journal = j-IJQC,
volume = "78",
number = "4",
pages = "285--293",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:06 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72000073/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/72000073/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72000073&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Yang:2000:DLA,
author = "Benhui Yang and Keli Han and Shiliang Ding",
title = "Dynamical {Lie} algebraic approach to energy transfer
of the scattering system {A} + {BC}",
journal = j-IJQC,
volume = "78",
number = "5",
pages = "295--302",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:07 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72001897/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/72001897/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72001897&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Kryachko:2000:EEL,
author = "Eugene S. Kryachko",
title = "Explicit expression for the leaky aquifer function",
journal = j-IJQC,
volume = "78",
number = "5",
pages = "303--305",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:07 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72001890/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/72001890/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72001890&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Kantorovich:2000:DAM,
author = "L. N. Kantorovich",
title = "Derivation of atomistic models for lattices consisting
of weakly overlapping structural elements",
journal = j-IJQC,
volume = "78",
number = "5",
pages = "306--330",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:07 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72001891/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/72001891/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72001891&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Liu:2000:TMW,
author = "Shu-Chung Liu and Li-Da Tong and Yeong-Nan Yeh",
title = "Trees with the minimum {Wiener} number",
journal = j-IJQC,
volume = "78",
number = "5",
pages = "331--340",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:07 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72001892/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/72001892/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72001892&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Qian:2000:TDD,
author = "Zhixin Qian and Viraht Sahni",
title = "Time-dependent differential virial theorems",
journal = j-IJQC,
volume = "78",
number = "5",
pages = "341--347",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:07 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72001893/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/72001893/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72001893&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Bishop:2000:VEV,
author = "David M. Bishop and Ahmed Bouferguene",
title = "Visualization of electronic and vibrational
polarizabilities and hyperpolarizabilities",
journal = j-IJQC,
volume = "78",
number = "5",
pages = "348--377",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:07 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72001894/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/72001894/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72001894&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Penotti:2000:ESL,
author = "Fabio E. Penotti",
title = "On the electronic structure of {Li$_2$ (X$^1$)} and
its changes with internuclear distance",
journal = j-IJQC,
volume = "78",
number = "5",
pages = "378--397",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:07 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72001895/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/72001895/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72001895&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Sonawane:2000:CFS,
author = "Kailas Dasharath Sonawane and Uddhavesh Bhaskar
Sonavane and Ravindra Tewari",
title = "Conformational flipping of the {N(6)} substituent in
diprotonated {N$_6$-(N-glycylcarbonyl)adenines}: {The}
role of {N(6)H} in purine-ring-protonated ureido
adenines",
journal = j-IJQC,
volume = "78",
number = "5",
pages = "398--405",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:07 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72001896/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/72001896/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72001896&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Katriel:2000:MPD,
author = "Jacob Katriel",
title = "Many-particle {Dirac} identities for arbitrary
elementary spins",
journal = j-IJQC,
volume = "78",
number = "6",
pages = "407--411",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:08 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72502335/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/72502335/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72502335&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Dyall:2000:REM,
author = "Kenneth G. Dyall",
title = "Relativistic electric and magnetic property operators
for two-component transformed {Hamiltonians}",
journal = j-IJQC,
volume = "78",
number = "6",
pages = "412--421",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:08 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72502336/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/72502336/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72502336&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Ren:2000:TIH,
author = "Aimin Ren and Jikang Feng and Xiuyun Sun and Wei Li
and Weiquan Tian and Chiachung Sun and XueHe Zheng and
Michael C. Zerner",
title = "Theoretical investigation of the heterofullerenes
{C$_{59}$ N} and {C$_{69}$ N} and their dimers",
journal = j-IJQC,
volume = "78",
number = "6",
pages = "422--436",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:08 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72502337/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/72502337/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72502337&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Salam:2000:RII,
author = "A. Salam",
title = "Retarded intermolecular interactions involving
diamagnetic molecules",
journal = j-IJQC,
volume = "78",
number = "6",
pages = "437--442",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:08 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72502338/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/72502338/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72502338&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Zhou:2000:TPS,
author = "Lixin Zhou and Chaoyong Mang and Yongfan Zhang and
Shengchang Xiang and Zunxing Huang",
title = "Theoretical predictions of the structure, gas-phase
acidity, and aromaticity of tetrathiosquaric acid",
journal = j-IJQC,
volume = "78",
number = "6",
pages = "443--449",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:08 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72502339/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/72502339/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72502339&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Ladik:2000:TCO,
author = "Janos J. Ladik",
title = "Theoretical considerations on oncogene activation by
chemical carcinogens and antioncogene inactivation by
ionizing radiations: possibilities of hindrance of the
initiation of cancer in the cell",
journal = j-IJQC,
volume = "78",
number = "6",
pages = "450--458",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:08 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72502340/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/72502340/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72502340&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Han:2000:HSD,
author = "Wen-Ge Han and Marcus Elstner and K. J. Jalkanen and
Thomas Frauenheim and S{\'a}ndor Suhai",
title = "Hybrid {SCC-DFTB}\slash molecular mechanical studies
of {H}-bonded systems and of $
{N}$-acetyl-({L-Ala})$_n$ $ {N}^\prime $-methylamide
helices in water solution",
journal = j-IJQC,
volume = "78",
number = "6",
pages = "459--479",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:08 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72502341/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/72502341/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72502341&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Avery:2000:CIE,
author = "John Avery and Rune Shim",
title = "Core ionization energies of atoms and ions calculated
using the generalized {Sturmian} method",
journal = j-IJQC,
volume = "79",
number = "1",
pages = "1--7",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:09 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72504317/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/72504317/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72504317&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Montero:2000:MMH,
author = "Luis A. Montero and Jos{\'e} Molina and J{\"u}rgen
Fabian",
title = "Multiple minima hypersurfaces of water clusters for
calculations of association energy",
journal = j-IJQC,
volume = "79",
number = "1",
pages = "8--16",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:09 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72504316/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/72504316/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72504316&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Wu:2000:ISL,
author = "Tao Wu and Xian-Yang Chen and Jian-Bo Peng and
Chang-Sheng Shen and Guan-Zhi Ju and Quan Ju",
title = "Isomers of {SiCl$_3$ Li}",
journal = j-IJQC,
volume = "79",
number = "1",
pages = "17--24",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:09 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72504404/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/72504404/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72504404&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Gong:2000:TSC,
author = "Xue Dong Gong and Ya Lin Lu and He Ming Xiao and Kong
Chang Chen and He Tian",
title = "Theoretical studies on the conformations and
properties of phenylazonaphthalenes",
journal = j-IJQC,
volume = "79",
number = "1",
pages = "25--33",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:09 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72504319/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/72504319/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72504319&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Quintanar:2000:DFE,
author = "Carlos Quintanar and Marco Garcia and Mayra Martinez
and Miguel Castro and J. L. Boldu and Eduardo Mu{\~n}oz
and Peter R. Taylor",
title = "Density functional embedding approach to the {Mn}
impurities in {NaBr} crystals",
journal = j-IJQC,
volume = "79",
number = "1",
pages = "34--46",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:09 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72504318/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/72504318/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72504318&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Wu:2000:ESP,
author = "B. R. Wu and S.-L. Lee",
title = "Effect of spin polarization for hydrogen adsorbed on
{Si(111)(1$ \times $1)} surface: {First}-principles
calculations",
journal = j-IJQC,
volume = "79",
number = "1",
pages = "47--55",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:09 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72504315/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/72504315/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72504315&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Olszewski:2000:EDCa,
author = "S. Olszewski and M. Baszczak and T. Kwiatkowski",
title = "Effect of dimensionality of a crystal lattice on the
properties of a localized impurity",
journal = j-IJQC,
volume = "79",
number = "2",
pages = "57--74",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:09 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72508334/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/72508334/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72508334&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{AriasdeSaavedra:2000:TBD,
author = "F. {Arias de Saavedra} and E. Buend{\'\i}a and F. J.
G{\'a}lvez and A. Sarsa",
title = "Two-body densities and effective potentials",
journal = j-IJQC,
volume = "79",
number = "2",
pages = "75--81",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:09 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72508331/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/72508331/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72508331&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Cances:2000:CWO,
author = "Eric Canc{\`e}s and Claude {Le Bris}",
title = "Can we outperform the {DIIS} approach for electronic
structure calculations?",
journal = j-IJQC,
volume = "79",
number = "2",
pages = "82--90",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:09 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72508329/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/72508329/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72508329&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Magnasco:2000:NTM,
author = "Valerio Magnasco and Arnaldo Rapallo",
title = "New translation method for {STOs} and its application
to calculation of two-center two-electron integrals",
journal = j-IJQC,
volume = "79",
number = "2",
pages = "91--100",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:09 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72508335/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/72508335/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72508335&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Ishikawa:2000:MOAa,
author = "Youichi Ishikawa and Kiyoshi Kishi",
title = "Molecular orbital approach to odor molecules: {Normal}
fatty acids and cyclamenaldehydes",
journal = j-IJQC,
volume = "79",
number = "2",
pages = "101--108",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:09 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72508333/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/72508333/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72508333&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Ishikawa:2000:MOAb,
author = "Youichi Ishikawa and Kiyoshi Kishi",
title = "Molecular orbital approach to possible discrimination
of musk odor intensity",
journal = j-IJQC,
volume = "79",
number = "2",
pages = "109--119",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:09 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72508332/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/72508332/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72508332&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Herz:2000:BGP,
author = "Thomas Herz and Peter Otto and Timothy Clark",
title = "On the band gap in peptide $ \alpha $-helices",
journal = j-IJQC,
volume = "79",
number = "2",
pages = "120--124",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:09 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72508330/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/72508330/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72508330&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Bohm:2000:QSA,
author = "Michael C. B{\"o}hm and Christoph Saal",
title = "Quantum statistical analysis of superconductivity,
fractional quantum {Hall} effect, and aromaticity",
journal = j-IJQC,
volume = "79",
number = "3",
pages = "125--162",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:10 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72508371/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/72508371/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72508371&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Carbo-Dorca:2000:STQ,
author = "Ramon Carb{\'o}-Dorca",
title = "Stochastic transformation of quantum similarity
matrices and their use in quantum {QSAR (QQSAR)}
models",
journal = j-IJQC,
volume = "79",
number = "3",
pages = "163--177",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:10 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72508370/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/72508370/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72508370&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Mondal:2000:PDC,
author = "Chandan Kumar Mondal and S. P. Bhattacharyya",
title = "Photodetachment dynamics of closed-shell anions:
{Effects} of perturbation by a strong neighboring
dipole",
journal = j-IJQC,
volume = "79",
number = "3",
pages = "178--189",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:10 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72508369/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/72508369/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72508369&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Takayanagi:2000:ICC,
author = "Toshiyuki Takayanagi and Yuzuru Kurosaki and Keiichi
Yokoyama",
title = "Ab initio calculations for the {N($^2$D)} $+$ {CH$_4$}
reaction: {Does} the {N($^2$D)} atom really insert into
{CH} bonds of alkane molecules?",
journal = j-IJQC,
volume = "79",
number = "3",
pages = "190--197",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:10 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72508373/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/72508373/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72508373&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Rivas-Silva:2000:TEQ,
author = "J. F. Rivas-Silva and S. Durand-Niconoff and T. M.
Schmidt and M. Berrondo",
title = "Theoretical explanation of the quenching of
luminescence in cerium-doped ytterbium
oxyorthosilicate",
journal = j-IJQC,
volume = "79",
number = "3",
pages = "198--203",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:10 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72508372/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/72508372/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72508372&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Qian:2000:PFK,
author = "Zhixin Qian and Viraht Sahni",
title = "Proof of finiteness of {Kohn--Sham} theory electron
interaction potential at the nucleus of atoms",
journal = j-IJQC,
volume = "79",
number = "4",
pages = "205--208",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:10 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72512062/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/72512062/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72512062&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Hu:2000:AEP,
author = "Anguang Hu and Markus Staufer and Uwe Birkenheuer and
Valentin Igoshine and Notker R{\"o}sch",
title = "Analytical evaluation of pseudopotential matrix
elements with {Gaussian}-type solid harmonics of
arbitrary angular momentum",
journal = j-IJQC,
volume = "79",
number = "4",
pages = "209--221",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:10 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72512059/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/72512059/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72512059&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Iyengar:2000:BEC,
author = "Srinivasan S. Iyengar and Gustavo E. Scuseria and
Andreas Savin",
title = "Bounding the extrapolated correlation energy using
{Pad{\'e}} approximants",
journal = j-IJQC,
volume = "79",
number = "4",
pages = "222--234",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:10 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72512058/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/72512058/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72512058&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Znojil:2000:NPM,
author = "Miloslav Znojil",
title = "New perturbation method with the matching of wave
functions",
journal = j-IJQC,
volume = "79",
number = "4",
pages = "235--242",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:10 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72512063/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/72512063/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72512063&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Strasburger:2000:WHT,
author = "K. Strasburger",
title = "Why {Hylleraas}-type functions failed to predict the
existence of {PsLi$^+$} and $^{2, 3}$ {PsHe$^+$ ?}",
journal = j-IJQC,
volume = "79",
number = "4",
pages = "243--252",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:10 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72512061/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/72512061/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72512061&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Zerner:2000:NOP,
author = "Michael C. Zerner and Walter M. F. Fabian and Renate
Dworczak and Dietmar W. Kieslinger and Gert Kroner and
Hans Junek and Max E. Lippitsch",
title = "Nonlinear optical properties of
dicyanomethylene-derived heteroaromatic dyes:
{Semiempirical} molecular orbital calculations and
experimental investigations",
journal = j-IJQC,
volume = "79",
number = "4",
pages = "253--266",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:10 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72512060/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/72512060/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72512060&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Sinha:2000:SFC,
author = "Anjana Sinha",
title = "{SWKB} formalism for confined quantum systems",
journal = j-IJQC,
volume = "79",
number = "5",
pages = "267--273",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:10 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72512626/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/72512626/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72512626&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Akpinar:2000:QWP,
author = "Sinan Akpinar and Fahrettin Gogtas and Niyazi Bulut
and Abdulkadir Yildiz",
title = "A quantum wave packet study of {He-H$_2$} inelastic
scattering",
journal = j-IJQC,
volume = "79",
number = "5",
pages = "274--279",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:10 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72512625/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/72512625/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72512625&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Bochicchio:2000:SEF,
author = "Roberto C. Bochicchio and Horacio Grinberg",
title = "Self-energy fields solutions to the generalized
reduced {Liouville} equation in the perturbative
approach",
journal = j-IJQC,
volume = "79",
number = "5",
pages = "280--290",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:10 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72512623/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/72512623/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72512623&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Tian:2000:TSS,
author = "WeiQuan Tian and AiMin Ren and JiKang Feng and JingFu
Guo and ChiaChung Sun",
title = "Theoretical study on the structures and electronic
spectra of {C$_{120}$O$_n$} ($ n = 1, 2$)",
journal = j-IJQC,
volume = "79",
number = "5",
pages = "291--307",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:10 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72512628/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/72512628/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72512628&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Datta:2000:HSB,
author = "Sambhu N. Datta and Anirban Misra and R. Vinodhkumar",
title = "High-spin behavior of molecular crystals and extended$
\pi $ systems",
journal = j-IJQC,
volume = "79",
number = "5",
pages = "308--324",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:10 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72512627/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/72512627/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72512627&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Enkvist:2000:DFS,
author = "Christer Enkvist and Yingkai Zhang and Weitao Yang",
title = "Density functional study of a weakly hydrogen-bonded
benzene-ammonia complex: {The} importance of the
exchange functional",
journal = j-IJQC,
volume = "79",
number = "5",
pages = "325--329",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:10 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72512624/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/72512624/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72512624&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Daul:2000:FCQ,
author = "S. Daul and I. Ciofini and C. Daul and Steven R.
White",
title = "Full-{CI} quantum chemistry using the density matrix
renormalization group",
journal = j-IJQC,
volume = "79",
number = "6",
pages = "331--342",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:11 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72515274/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/72515274/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72515274&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Liu:2000:NSO,
author = "Xue-Shen Liu and Xiao-Yan Liu and Zhong-Yuan Zhou and
Pei-Zhu Ding and Shou-Fu Pan",
title = "Numerical solution of one-dimensional time-independent
{Schr{\"o}dinger} equation by using symplectic
schemes",
journal = j-IJQC,
volume = "79",
number = "6",
pages = "343--349",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:11 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72515272/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/72515272/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72515272&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Chen:2000:ISA,
author = "Zhao-Xu Chen and Heming Xiao",
title = "Impact sensitivity and activation energy of pyrolysis
for tetrazole compounds",
journal = j-IJQC,
volume = "79",
number = "6",
pages = "350--357",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:11 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72515271/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/72515271/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72515271&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Stashans:2000:HPP,
author = "Arvids Stashans and Henry Pinto",
title = "Hole polarons in pure {BaTiO$_3$} studied by computer
modeling",
journal = j-IJQC,
volume = "79",
number = "6",
pages = "358--366",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:11 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72515276/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/72515276/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72515276&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Mohamed:2000:CRB,
author = "Adel A. Mohamed",
title = "Conformations and rotational barriers of 2,2$ \prime
$-bithiazole and 4,4$ \prime $-dimethyl-2,2$ \prime
$-bithiazole semiemperical, ab initio, and density
functional theory calculations",
journal = j-IJQC,
volume = "79",
number = "6",
pages = "367--377",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:11 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72515275/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/72515275/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72515275&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2000:BR,
author = "Anonymous",
title = "Books received",
journal = j-IJQC,
volume = "79",
number = "6",
pages = "378--378",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:11 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72515273/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/72515273/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72515273&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Ghosh:2000:QCS,
author = "Dulal C. Ghosh and Jibanananda Jana and Raka Biswas",
title = "Quantum chemical study of the umbrella inversion of
the ammonia molecule",
journal = j-IJQC,
volume = "80",
number = "1",
pages = "1--26",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:12 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72515501/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/72515501/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72515501&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Chen:2000:TSS,
author = "Cheng Chen",
title = "Theoretical study of synthetic reaction of tetrazole
and tetrazolate anion",
journal = j-IJQC,
volume = "80",
number = "1",
pages = "27--37",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:12 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72515499/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/72515499/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72515499&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Zhao:2000:IPS,
author = "Yongfang Zhao and Xiaogong Jing and Mingyu Zhang",
title = "Ab initio pseudopotential study of {M$_2$ As$^-$} and
{M$_2$ Br$^+$ (M = Cu, Ag, Au)}",
journal = j-IJQC,
volume = "80",
number = "1",
pages = "38--43",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:12 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72515497/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/72515497/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72515497&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Duan:2000:DMI,
author = "Guilin Duan and Vedene H. {Smith, Jr.} and Donald F.
Weaver",
title = "A data mining and ab initio study of the interaction
between the aromatic and backbone amide groups in
proteins",
journal = j-IJQC,
volume = "80",
number = "1",
pages = "44--60",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:12 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72515502/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/72515502/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72515502&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Olszewski:2000:EDCb,
author = "S. Olszewski and M. Baszczak and T. Kwiatkowski",
title = "Effect of dimensionality of a crystal lattice on the
properties of a localized impurity",
journal = j-IJQC,
volume = "80",
number = "1",
pages = "61--78",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:12 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/72515500/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/72515500/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=72515500&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Castro:2000:I,
author = "Miguel Castro and Janos Ladik",
title = "Introduction",
journal = j-IJQC,
volume = "80",
number = "2",
pages = "79--79",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:12 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73001282/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/73001282/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73001282&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Castro:2000:PDS,
author = "Miguel Castro",
title = "Panel discussion: on {``The status of the theory of
chemical reactions,'' Third CISTCP, Mexico City,
November 8--13, 1999}",
journal = j-IJQC,
volume = "80",
number = "2",
pages = "80--84",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:12 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73001276/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/73001276/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73001276&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2000:LPc,
author = "Anonymous",
title = "List of participants",
journal = j-IJQC,
volume = "80",
number = "2",
pages = "85--95",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:12 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73001272/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/73001272/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73001272&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Rosta:2000:ICB,
author = "E. Rosta and P. R. Surj{\'a}n",
title = "Interaction of chemical bonds. {V}. {Perturbative}
corrections to geminal-type wave functions",
journal = j-IJQC,
volume = "80",
number = "2",
pages = "96--104",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:12 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73001286/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/73001286/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73001286&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Mineva:2000:OEA,
author = "Tzonka Mineva and Nino Russo and Marirosa Toscano",
title = "Odd-even alternation of global hardnesses in the
{Na}$_n$ ($ n = 2 {\rm - -}9$) clusters",
journal = j-IJQC,
volume = "80",
number = "2",
pages = "105--109",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:12 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73001280/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/73001280/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73001280&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Lefebvre:2000:RTP,
author = "R. Lefebvre",
title = "Resonant tunneling in the presence of two electric
fields: {One} static and the other oscillating",
journal = j-IJQC,
volume = "80",
number = "2",
pages = "110--116",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:12 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73001277/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/73001277/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73001277&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Nagaoka:2000:ITC,
author = "Masataka Nagaoka and Takuya Okamoto and Yutaka
Maruyama",
title = "Internal temperature concept for fast-transient
dynamics of chemical species in solution",
journal = j-IJQC,
volume = "80",
number = "2",
pages = "117--124",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:12 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73001273/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/73001273/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73001273&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Zaragoza:2000:DSI,
author = "I. P. Zaragoza and J. M. Mart{\'\i}nez-Magad{\'a}n and
R. Santamaria and D. Dixon and M. Castro",
title = "{DFT} study of the interaction of the {HZSM-5} zeolite
with the benzene molecule",
journal = j-IJQC,
volume = "80",
number = "2",
pages = "125--132",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:12 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73001287/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/73001287/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73001287&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Yarzhemsky:2000:SGA,
author = "V. G. Yarzhemsky",
title = "Space-group approach to the nodal structure of
superconducting order parameter in ferromagnetic and
antiferromagnetic materials",
journal = j-IJQC,
volume = "80",
number = "2",
pages = "133--140",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:12 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73001281/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/73001281/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73001281&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Orgaz:2000:CBF,
author = "Emilio Orgaz and Mich{\`e}le Gupta",
title = "Chemical bonding features of the ternary alkali metal
platinum and palladium hydrides",
journal = j-IJQC,
volume = "80",
number = "2",
pages = "141--152",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:12 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73001283/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/73001283/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73001283&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Forner:2000:SCS,
author = "Wolfgang F{\"o}rner",
title = "Spectra of charged solitons and temperature dependence
of the mobility of neutral solitons in {\em
trans\/}-polyacetylene",
journal = j-IJQC,
volume = "80",
number = "2",
pages = "153--183",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:12 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73001289/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/73001289/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73001289&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Politzer:2000:DFS,
author = "Peter Politzer and Monica C. Concha and Jane S.
Murray",
title = "Density functional study of dimers of
dimethylnitramine",
journal = j-IJQC,
volume = "80",
number = "2",
pages = "184--192",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:12 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73001274/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/73001274/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73001274&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{March:2000:BSE,
author = "N. H. March",
title = "Bond stretching and electronic correlation in relation
to mechanical and tribological properties of solids",
journal = j-IJQC,
volume = "80",
number = "2",
pages = "193--200",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:12 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73001278/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/73001278/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73001278&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Hong:2000:SRD,
author = "Gongyi Hong and Michael Dolg and Lemin Li",
title = "Scalar-relativistic density functional and ab initio
pseudopotential study of zero-valent $d$ and $f$ metal
bis-$ \eta^6$-benzene sandwich complexes {M(C$_6$
H$_6$)$_2$ (M = Sc, Ti, Y, Zr, La, Lu, Hf, Th, U)}",
journal = j-IJQC,
volume = "80",
number = "2",
pages = "201--209",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:12 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73001285/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/73001285/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73001285&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Saalfrank:2000:QDL,
author = "Peter Saalfrank",
title = "Quantum dynamics of laser- and field-induced
desorption of molecules from metal surfaces",
journal = j-IJQC,
volume = "80",
number = "2",
pages = "210--219",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:12 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73001291/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/73001291/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73001291&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Tenorio:2000:SRC,
author = "Francisco J. Tenorio and Juvencio Robles",
title = "On the stability and reactivity of {C-Si}
heterofullerenes",
journal = j-IJQC,
volume = "80",
number = "2",
pages = "220--226",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:12 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73001275/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/73001275/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73001275&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Geerlings:2000:HPA,
author = "P. Geerlings and F. {De Proft}",
title = "{HSAB} principle: {Applications} of its global and
local forms in organic chemistry",
journal = j-IJQC,
volume = "80",
number = "2",
pages = "227--235",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:12 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73001279/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/73001279/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73001279&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Safouhi:2000:NMR,
author = "H. Safouhi and P. E. Hoggan",
title = "New method of rapid and accurate evaluation for
multicenter bielectronic integrals over {B} functions",
journal = j-IJQC,
volume = "80",
number = "2",
pages = "236--248",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:12 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73001284/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/73001284/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73001284&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Molina:2000:ESG,
author = "B. Molina and L. E. Sansores",
title = "Electronic structure of {Ge$_3$ N$_4$} possible
structures",
journal = j-IJQC,
volume = "80",
number = "2",
pages = "249--257",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:12 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73001290/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/73001290/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73001290&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Mireles:2000:TDA,
author = "N. Mireles and R. Salcedo and L. E. Sansores and A.
Mart{\'\i}nez",
title = "Theoretical description of aromaticity in superphane
cages",
journal = j-IJQC,
volume = "80",
number = "2",
pages = "258--263",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:12 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73001288/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/73001288/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73001288&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Robert:2000:QSQ,
author = "David Robert and Llu{\'\i}s Amat and Ramon
Carb{\'o}-Dorca",
title = "Quantum similarity {QSAR}: {Study} of inhibitors
binding to thrombin, trypsin, and factor {Xa},
including a comparison with {CoMFA} and {CoMSIA}
methods",
journal = j-IJQC,
volume = "80",
number = "3",
pages = "265--282",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:13 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73501016/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/73501016/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73501016&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Grant:2000:ART,
author = "Ian P. Grant and Harry M. Quiney",
title = "Application of relativistic theories and quantum
electrodynamics to chemical problems",
journal = j-IJQC,
volume = "80",
number = "3",
pages = "283--297",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:13 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73501012/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/73501012/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73501012&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Cruz:2000:TSP,
author = "A. Cruz and V. Bertin and M. Castro",
title = "A theoretical study for the {Pt$_3$}-ethylene molecule
interaction",
journal = j-IJQC,
volume = "80",
number = "3",
pages = "298--306",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:13 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73501008/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/73501008/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73501008&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Garcia-Sosa:2000:DFS,
author = "Alfonso T. Garc{\'\i}a-Sosa and Miguel Castro",
title = "Density functional study of {FeO$_2$}, {FeO}, and
{FeO}",
journal = j-IJQC,
volume = "80",
number = "3",
pages = "307--319",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:13 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73501022/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/73501022/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73501022&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Kaplan:2000:CZD,
author = "I. G. Kaplan and J. Soullard",
title = "Calculation of {Zn}-doped {Y} ceramics by the
electron-correlated embedded-cluster method",
journal = j-IJQC,
volume = "80",
number = "3",
pages = "320--326",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:13 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73501017/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/73501017/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73501017&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Zaider:2000:TSS,
author = "Marco Zaider and Albert Y. C. Fung and Jingdong Li and
J. Ladik",
title = "From track structure to stochastic chemistry and {DNA}
damage: {Microdosimetric} perspective",
journal = j-IJQC,
volume = "80",
number = "3",
pages = "327--340",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:13 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73501013/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/73501013/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73501013&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Collins:2000:QDM,
author = "T. C. Collins and D. F. Scofield",
title = "Quantum dynamical manifolds. 4. {High}-temperature
superconductors",
journal = j-IJQC,
volume = "80",
number = "3",
pages = "341--368",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:13 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73501009/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/73501009/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73501009&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Scofield:2000:QDM,
author = "D. F. Scofield",
title = "Quantum dynamical manifolds 5. {Hydrogen}
mass-spacetime",
journal = j-IJQC,
volume = "80",
number = "3",
pages = "369--393",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:13 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73501023/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/73501023/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73501023&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Micha:2000:DMT,
author = "David A. Micha",
title = "Density matrix theory and computational aspects of
quantum dynamics in active medium",
journal = j-IJQC,
volume = "80",
number = "3",
pages = "394--405",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:13 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73501018/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/73501018/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73501018&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Gomez-Balderas:2000:PEC,
author = "R. G{\'o}mez-Balderas and J. M.
Mart{\'\i}nez-Magad{\'a}n and R. Santamaria and C.
Amador",
title = "Promotional effect of {Co} or {Ni} impurity in the
catalytic activity of {MoS$_2$}: {An} electronic
structure study",
journal = j-IJQC,
volume = "80",
number = "3",
pages = "406--415",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:13 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73501019/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/73501019/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73501019&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Borstnik:2000:IST,
author = "B. Bor{\v{s}}tnik",
title = "From interactions to structures and thermodynamic
properties",
journal = j-IJQC,
volume = "80",
number = "3",
pages = "416--424",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:13 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73501024/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/73501024/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73501024&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Peeters:2000:USM,
author = "Anik Peeters and C. {Van Alsenoy} and M.-L. Zhang and
V. E. {Van Doren}",
title = "On the use of supermolecule model for calculation of
{Young}'s modulus of crystalline polymers",
journal = j-IJQC,
volume = "80",
number = "3",
pages = "425--431",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:13 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73501010/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/73501010/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73501010&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Schulz:2000:ACC,
author = "L. P. Schulz",
title = "Algebraic criteria on chemical compound saturation and
unsaturation",
journal = j-IJQC,
volume = "80",
number = "3",
pages = "432--438",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:13 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73501014/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/73501014/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73501014&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Denis:2000:DFI,
author = "Pablo A. Denis and Oscar N. Ventura",
title = "Density functional investigation of atmospheric sulfur
chemistry. {I}. {Enthalpy} of formation of {HSO} and
related molecules",
journal = j-IJQC,
volume = "80",
number = "3",
pages = "439--453",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:13 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73501020/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/73501020/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73501020&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Xu:2000:GPE,
author = "Z. R. Xu and A. J. C. Varandas",
title = "Geometric phase effect in isotopomers of {X$_3$}
systems: {Use} of a split basis technique for the cone
states of {HD$_2$}",
journal = j-IJQC,
volume = "80",
number = "3",
pages = "454--460",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:13 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73501025/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/73501025/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73501025&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Bunge:2000:VIN,
author = "Carlos F. Bunge and Eugenio Ley-Koo and Rocio
J{\'a}uregui",
title = "Variational incorporation of negative-energy orbitals
in relativistic electronic structure calculations",
journal = j-IJQC,
volume = "80",
number = "3",
pages = "461--470",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:13 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73501011/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/73501011/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73501011&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Luis:2000:CSZ,
author = "Josep M. Luis and Beno{\^\i}t Champagne and Bernard
Kirtman",
title = "Calculation of static zero-point vibrational averaging
corrections and other vibrational curvature
contributions to polarizabilities and
hyperpolarizabilities using field-induced coordinates",
journal = j-IJQC,
volume = "80",
number = "3",
pages = "471--479",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:13 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73501015/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/73501015/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73501015&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Jishi:2000:ESC,
author = "R. A. Jishi and C. T. White and J. W. Mintmire",
title = "Endohedral selenium chains in carbon, boron nitride,
and {BC$_2$ N} nanotubes",
journal = j-IJQC,
volume = "80",
number = "3",
pages = "480--485",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:13 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73501021/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/73501021/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73501021&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Zulicke:2000:IDC,
author = "L. Z{\"u}licke and R. Neumann and Ch. Zuhrt and J.
Schretter",
title = "Intramolecular dynamics of cationic {van der Waals}
complexes: {Case} study of {ArHCl$^+$}",
journal = j-IJQC,
volume = "80",
number = "3",
pages = "486--498",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:13 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73501026/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/73501026/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73501026&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{DeLaMora:2000:TSM,
author = "Pablo {De La Mora} and Gustavo Taviz{\'o}n",
title = "A theoretical study of the magnetic properties of the
infinite-layer superconductor",
journal = j-IJQC,
volume = "80",
number = "3",
pages = "499--506",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:13 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73501027/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/73501027/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73501027&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Ohrn:2000:Ia,
author = "N. Y. {\"O}hrn and J. R. Sabin",
title = "Introduction",
journal = j-IJQC,
volume = "80",
number = "4--5",
pages = "507--507",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:14 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505381/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/73505381/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505381&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2000:LPd,
author = "Anonymous",
title = "List of participants",
journal = j-IJQC,
volume = "80",
number = "4--5",
pages = "508--533",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:14 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505375/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/73505375/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505375&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Petersilka:2000:EET,
author = "M. Petersilka and E. K. U. Gross and Kieron Burke",
title = "Excitation energies from time-dependent density
functional theory using exact and approximate
potentials",
journal = j-IJQC,
volume = "80",
number = "4--5",
pages = "534--554",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:14 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505399/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/73505399/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505399&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Qian:2000:APK,
author = "Zhixin Qian and Viraht Sahni",
title = "Analytical properties of the {Kohn--Sham} theory
exchange and correlation energy and potential via
quantal density functional theory",
journal = j-IJQC,
volume = "80",
number = "4--5",
pages = "555--566",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:14 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505410/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/73505410/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505410&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Kruger:2000:PIC,
author = "Sven Kr{\"u}ger and Thomas J. Seem{\"u}ller and
Alexander W{\"o}rndle and Notker R{\"o}sch",
title = "Properties of isomers of the cluster {Ni$_8$} from
density functional studies",
journal = j-IJQC,
volume = "80",
number = "4--5",
pages = "567--574",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:14 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505382/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/73505382/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505382&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Ladadwa:2000:CBE,
author = "Imad Ladadwa and Sabre Kais",
title = "Critical behavior of electron impact ionization of
atoms",
journal = j-IJQC,
volume = "80",
number = "4--5",
pages = "575--581",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:14 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505423/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/73505423/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505423&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Fournier:2000:MHD,
author = "Ren{\'e} Fournier and Nan Jiang",
title = "Model {Hamiltonians} derived from {Kohn--Sham}
theory",
journal = j-IJQC,
volume = "80",
number = "4--5",
pages = "582--590",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:14 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505366/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/73505366/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505366&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Wang:2000:DCE,
author = "Jian Wang and Alexei A. Stuchebrukhov",
title = "{DFT} calculation of electron tunneling currents:
{Real}-space (grid) molecular orbitals vs.
{Gaussian}-type molecular orbitals",
journal = j-IJQC,
volume = "80",
number = "4--5",
pages = "591--597",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:14 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505393/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/73505393/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505393&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Andreoni:2000:DFT,
author = "Wanda Andreoni and Alessandro Curioni and Henrik
Gr{\"o}nbeck",
title = "Density functional theory approach to thiols and
disulfides on gold: {Au(111)} surface and clusters",
journal = j-IJQC,
volume = "80",
number = "4--5",
pages = "598--608",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:14 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505383/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/73505383/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505383&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Perez-Marin:2000:DFS,
author = "L. Perez-Mar{\'\i}n and M. Castro and E.
Otazo-S{\'a}nchez and G. A. Cisneros",
title = "Density functional study of molecular recognition and
reactivity of thiourea derivatives used in sensors for
heavy metal polluting cations",
journal = j-IJQC,
volume = "80",
number = "4--5",
pages = "609--622",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:14 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505384/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/73505384/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505384&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Seijo:2000:IMP,
author = "Luis Seijo and Zoila Barandiar{\'a}n and Donald S.
McClure",
title = "Ab initio model potential embedded cluster calculation
of the absorption spectrum of
{Cs$_2$GeF$_6$:Mn$^{4+}$}. {Large} discrepancies
between theory and experiment",
journal = j-IJQC,
volume = "80",
number = "4--5",
pages = "623--635",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:14 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505411/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/73505411/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505411&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Gorelsky:2000:MSR,
author = "Sergey I. Gorelsky and A. B. P. Lever",
title = "Metastable states of ruthenium {(II)} nitrosyl
complexes and comparison with {[Fe(CN)$_5$
NO]$^{2-}$}",
journal = j-IJQC,
volume = "80",
number = "4--5",
pages = "636--645",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:14 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505419/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/73505419/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505419&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Oda:2000:TSM,
author = "Akifumi Oda and Hidemi Nagao and Yasutaka Kitagawa and
Yasuteru Shigeta and Kizashi Yamaguchi",
title = "Theoretical studies on magnetic behavior in clusters
by the genetic algorithms",
journal = j-IJQC,
volume = "80",
number = "4--5",
pages = "646--656",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:14 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505376/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/73505376/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505376&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{delaPortilla:2000:TSI,
author = "C. de la Portilla and A. Cruz and H. Luna-Garc{\'\i}a
and E. Poulain and V. Bertin and S. Castillo",
title = "Theoretical study of interaction of small clusters of
{IrPt} with {H$_2$}",
journal = j-IJQC,
volume = "80",
number = "4--5",
pages = "657--663",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:14 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505385/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/73505385/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505385&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Yamanaka:2000:GSD,
author = "S. Yamanaka and D. Yamaki and Y. Shigeta and H. Nagao
and Y. Yoshioka and N. Suzuki and K. Yamaguchi",
title = "Generalized spin density functional theory for
noncollinear molecular magnetism",
journal = j-IJQC,
volume = "80",
number = "4--5",
pages = "664--671",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:14 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505394/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/73505394/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505394&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Kwasniewski:2000:OPT,
author = "S. P. Kwasniewski and M. S. Deleuze and J. P.
Fran{\c{c}}ois",
title = "Optical properties of {\em trans\/}-stilbene using
semiempirical and time-dependent density functional
theory: {A} comparative study",
journal = j-IJQC,
volume = "80",
number = "4--5",
pages = "672--680",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:14 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505367/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/73505367/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505367&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Takano:2000:DFP,
author = "Y. Takano and T. Onishi and Y. Kitagawa and T. Soda
and Y. Yoshioka and K. Yamaguchi",
title = "Density functional and post-{Hartree--Fock} studies on
effective exchange interaction of $d$-$ \pi $-$d$
conjugated systems involving $m$-phenylene-type
bridge",
journal = j-IJQC,
volume = "80",
number = "4--5",
pages = "681--691",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:14 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505428/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/73505428/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505428&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{March:2000:PTI,
author = "N. H. March",
title = "Phase transitions in insulating molecular fluids and
in assemblies of charged particles",
journal = j-IJQC,
volume = "80",
number = "4--5",
pages = "692--700",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:14 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505387/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/73505387/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505387&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Yamaki:2000:MTD,
author = "D. Yamaki and Y. Shigeta and S. Yamanaka and H. Nagao
and K. Yamaguchi",
title = "{MP2}, {Tamm--Dancoff}, and {RPA} methods based on the
generalized {HF} solution",
journal = j-IJQC,
volume = "80",
number = "4--5",
pages = "701--707",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:14 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505412/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/73505412/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505412&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Zhang:2000:ISG,
author = "Q.-M. Zhang and Huimin Cai and Zhenyu Zhang",
title = "Ab initio studies of {Ge} addimers on the {Si(100)}
surface",
journal = j-IJQC,
volume = "80",
number = "4--5",
pages = "708--712",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:14 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505395/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/73505395/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505395&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Larsson:2000:LCS,
author = "Sven Larsson and Agris Klimk{\=a}ns",
title = "Localization, conductivity, and superconductivity",
journal = j-IJQC,
volume = "80",
number = "4--5",
pages = "713--720",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:14 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505388/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/73505388/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505388&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Nagao:2000:TSS,
author = "Hidemi Nagao and Masamichi Nishino and Yasuteru
Shigeta and Yasunori Yoshioka and Kizashi Yamaguchi",
title = "Theoretical studies on superconducting and other
phases: {Triplet} superconductivity, ferromagnetism,
and ferromagnetic metal",
journal = j-IJQC,
volume = "80",
number = "4--5",
pages = "721--732",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:14 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505377/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/73505377/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505377&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Keffer:2000:EPA,
author = "D. J. Keffer and J. W. Mintmire",
title = "Efficient parallel algorithms for molecular dynamics
simulations using variable charge transfer
electrostatic potentials",
journal = j-IJQC,
volume = "80",
number = "4--5",
pages = "733--742",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:14 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505420/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/73505420/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505420&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Li:2000:TVR,
author = "Xiangzhu Li and Josef Paldus",
title = "Truncated version of the reduced multireference
coupled-cluster method with perturbation selection of
higher than pair clusters",
journal = j-IJQC,
volume = "80",
number = "4--5",
pages = "743--756",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:14 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505413/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/73505413/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505413&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Kowalski:2000:CSS,
author = "K. Kowalski and P. Piecuch",
title = "Complete set of solutions of the generalized {Bloch}
equation",
journal = j-IJQC,
volume = "80",
number = "4--5",
pages = "757--781",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:14 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505389/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/73505389/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505389&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Meissner:2000:DIS,
author = "Holger Meissner and Josef Paldus",
title = "Direct iterative solution of the generalized {Bloch}
equation. {V}. {Application} to {N$_2$}",
journal = j-IJQC,
volume = "80",
number = "4--5",
pages = "782--798",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:14 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505401/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/73505401/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505401&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Brandell:2000:COA,
author = "D. Brandell and M. Klintenberg and A. Aabloo and J. O.
Thomas",
title = "Calculation of the optical absorption spectrum of
{ErCl$_3$} in poly(ethylene oxide) {(PEO)}",
journal = j-IJQC,
volume = "80",
number = "4--5",
pages = "799--806",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:14 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505368/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/73505368/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505368&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Rohlfing:2000:ESM,
author = "Michael Rohlfing",
title = "Excited states of molecules from {Green}'s function
perturbation techniques",
journal = j-IJQC,
volume = "80",
number = "4--5",
pages = "807--815",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:14 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505409/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/73505409/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505409&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Mayer:2000:QMT,
author = "Alexandre Mayer and Mark J. Hagmann and Jean-Pol
Vigneron",
title = "Quantum mechanical theory of electronic
photon-stimulated field emission by transfer matrices
and {Green}'s functions",
journal = j-IJQC,
volume = "80",
number = "4--5",
pages = "816--823",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:14 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505390/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/73505390/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505390&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Boettger:2000:AEL,
author = "J. C. Boettger and A. K. Ray",
title = "All-electron {LCGTO} calculations for uranium
dioxide",
journal = j-IJQC,
volume = "80",
number = "4--5",
pages = "824--830",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:14 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505369/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/73505369/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505369&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Dolgounitcheva:2000:EPC,
author = "O. Dolgounitcheva and V. G. Zakrzewski and J. V.
Ortiz",
title = "Electron propagator calculations on uracil and adenine
ionization energies",
journal = j-IJQC,
volume = "80",
number = "4--5",
pages = "831--835",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:14 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505424/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/73505424/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505424&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Zakrzewski:2000:EEP,
author = "V. G. Zakrzewski and O. Dolgounitcheva and J. V.
Ortiz",
title = "Efficient electron propagator algorithms for shakeup
final states: {Anthracene} and acridine",
journal = j-IJQC,
volume = "80",
number = "4--5",
pages = "836--841",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:14 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505404/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/73505404/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505404&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Jones:2000:EAP,
author = "H. W. Jones and J. L. Jain",
title = "Eigenvalues to arbitrary precision for one-dimensional
{Schr{\"o}dinger} equations by the shooting method
using integer arithmetic",
journal = j-IJQC,
volume = "80",
number = "4--5",
pages = "842--847",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:14 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505414/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/73505414/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505414&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Arteca:2000:RMG,
author = "Gustavo A. Arteca and O. Tapia",
title = "Relative measure of geometrical entanglement to study
folding-unfolding transitions. {Application} to
analysis of molecular dynamics trajectories of proteins
{\em in vacuo}",
journal = j-IJQC,
volume = "80",
number = "4--5",
pages = "848--855",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:14 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505400/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/73505400/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505400&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Fripiat:2000:CAP,
author = "Joseph G. Fripiat and Isabelle Flamant and Frank E.
Harris and Joseph Delhalle",
title = "Computational aspects of polymer band structure
calculations by the {Fourier} space restricted
{Hartree--Fock} method",
journal = j-IJQC,
volume = "80",
number = "4--5",
pages = "856--862",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:14 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505378/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/73505378/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505378&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Jacquemin:2000:OGS,
author = "Denis Jacquemin and Beno{\^\i}t Champagne",
title = "Optimizing the geometry of stereoregular polymers.
{III}. {Polyyne} and the basis set quasi-linear
dependence",
journal = j-IJQC,
volume = "80",
number = "4--5",
pages = "863--870",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:14 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505386/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/73505386/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505386&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Quinet:2000:HEU,
author = "Olivier Quinet and Beno{\^\i}t Champagne",
title = "Hybridization effect upon the vibrational second
hyperpolarizability: {An} ab initio study of acetylene,
ethylene, and ethane",
journal = j-IJQC,
volume = "80",
number = "4--5",
pages = "871--881",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:14 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505415/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/73505415/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505415&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Shigeta:2000:TSD,
author = "Y. Shigeta and H. Nagao and J. Toyoda and Y. Morita
and K. Nakasuji and Y. Yoshioka and K. Yamaguchi",
title = "Theoretical study on dependency of conductivity on
structure of the proton- and electron-coupled system",
journal = j-IJQC,
volume = "80",
number = "4--5",
pages = "882--891",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:14 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505370/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/73505370/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505370&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Lauenstein:2000:MDS,
author = "Albert Lauenstein and Kersti Hermansson and Jan
Lindgren and Michael Probst and Philippe A. Bopp",
title = "Molecular dynamics simulation of an aqueous
{aluminium(III)} chloride solution with three-body
interactions",
journal = j-IJQC,
volume = "80",
number = "4--5",
pages = "892--906",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:14 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505425/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/73505425/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505425&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Yoshimoto:2000:NMC,
author = "T. Yoshimoto and A. Yoshinaga and A. Yamada and Y.
Ohta and K. Nishikawa",
title = "Nonadiabatic {Monte Carlo} simulation of {H} and
{H$_3$}",
journal = j-IJQC,
volume = "80",
number = "4--5",
pages = "907--915",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:14 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505402/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/73505402/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505402&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Burcl:2000:BQB,
author = "R. Burcl and P. Piecuch and V. {\v{S}}pirko and O.
Bludsk{\'y}",
title = "Bound and quasi-bound states of the {Li FH} {van der
Waals} molecule",
journal = j-IJQC,
volume = "80",
number = "4--5",
pages = "916--933",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:14 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505371/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/73505371/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505371&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Ritchie:2000:NST,
author = "Burke Ritchie and Charles A. Weatherford",
title = "Numerical solution of the time-dependent
{Schr{\"o}dinger} equation for continuum states",
journal = j-IJQC,
volume = "80",
number = "4--5",
pages = "934--941",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:14 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505416/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/73505416/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505416&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Koppel:2000:FWD,
author = "H. K{\"o}ppel and M. D{\"o}scher and S. Mahapatra",
title = "Femtosecond wavepacket dynamics on strongly coupled
potential energy surfaces",
journal = j-IJQC,
volume = "80",
number = "4--5",
pages = "942--949",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:14 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505405/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/73505405/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505405&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Malinovskaya:2000:RCT,
author = "S. A. Malinovskaya and L. S. Cederbaum",
title = "The role of coherence and time in the mechanism of
dynamical symmetry breaking and localization",
journal = j-IJQC,
volume = "80",
number = "4--5",
pages = "950--957",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:14 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505379/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/73505379/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505379&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Sadeghpour:2000:CIA,
author = "H. R. Sadeghpour",
title = "Channel interaction in alkali-halide
photodissociation: {Interferometric} lineshapes and
dynamic switching",
journal = j-IJQC,
volume = "80",
number = "4--5",
pages = "958--965",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:14 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505421/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/73505421/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505421&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Hagelberg:2000:PTS,
author = "F. Hagelberg",
title = "Pseudoprecession of triatomic systems by electron
nuclear dynamics theory",
journal = j-IJQC,
volume = "80",
number = "4--5",
pages = "966--988",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:14 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505396/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/73505396/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505396&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Paikeday:2000:PPA,
author = "Joseph M. Paikeday",
title = "Polarization potential for e-atom scattering by {DCS}
minimization at intermediate energies",
journal = j-IJQC,
volume = "80",
number = "4--5",
pages = "989--998",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:14 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505406/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/73505406/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505406&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{FernandesdeOliveira:2000:MDS,
author = "C{\'e}sar Augusto {Fernandes de Oliveira} and
Cristiano Ruch Werneck Guimar{\~a}es and Ricardo Bicca
de Alencastro",
title = "Molecular dynamics study on liquid 1-octanol",
journal = j-IJQC,
volume = "80",
number = "4--5",
pages = "999--1006",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:14 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505426/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/73505426/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505426&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Valeyev:2000:ALR,
author = "V. G. Valeyev and M. J. Hagmann",
title = "{AC} linear response of a resonant tunneling system",
journal = j-IJQC,
volume = "80",
number = "4--5",
pages = "1007--1010",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:14 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505372/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/73505372/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505372&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Saha:2000:SCC,
author = "Bidhan C. Saha and Anil Kumar",
title = "State-changing collisions of low-{Rydberg Na} atoms
with ground state {He} atoms: {A} low-energy study
involving spherical and nonspherical initial target
states",
journal = j-IJQC,
volume = "80",
number = "4--5",
pages = "1011--1023",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:14 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505391/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/73505391/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505391&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Skurski:2000:HCO,
author = "Piotr Skurski and Maciej Gutowski and Jack Simons",
title = "How to choose a one-electron basis set to reliably
describe a dipole-bound anion",
journal = j-IJQC,
volume = "80",
number = "4--5",
pages = "1024--1038",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:14 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505397/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/73505397/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505397&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Das:2000:TME,
author = "G. P. Das and A. T. Yeates and D. S. Dudis",
title = "Theoretical model for excited-state absorption",
journal = j-IJQC,
volume = "80",
number = "4--5",
pages = "1039--1042",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:14 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505373/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/73505373/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505373&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Hayashi:2000:ADM,
author = "M. Hayashi and T.-S. Yang and C. H. Chang and K. K.
Liang and R.-L. Chang and S. H. Lin",
title = "Application of the density matrix method to
spectroscopy and dynamics of photosynthetic reaction
centers",
journal = j-IJQC,
volume = "80",
number = "4--5",
pages = "1043--1054",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:14 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505403/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/73505403/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505403&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Martin:2000:SEE,
author = "Gra{\c{c}}a M. B. Martin and Maria Domingues Vargas
and Carlos Jorge da Cunha and Joaquim Delphino {Da
Motta Neto}",
title = "Solvent effects on the electronic absorption spectrum
and evaluation of nonlinear optical {(NLO)} properties
of {[Co$_2 \mu $-$
\eta^2${-(C$_6$H$_5$)CC(C$_6$H$_4$NO$_2$)}(CO)$_6$]}",
journal = j-IJQC,
volume = "80",
number = "4--5",
pages = "1055--1061",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:14 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505407/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/73505407/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505407&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Urahata:2000:MCQ,
author = "Sergio Urahata and Sylvio Canuto",
title = "{Monte Carlo}-quantum mechanics study of the
{UV}-visible spectrum of benzophenone in water",
journal = j-IJQC,
volume = "80",
number = "4--5",
pages = "1062--1067",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:14 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505398/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/73505398/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505398&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Ohta:2000:AAP,
author = "Y. Ohta and T. Yoshimoto and T. Bando and H. Kizu and
H. Nagao and K. Nishikawa",
title = "Analysis of adiabatic population transfer in
multilevel systems by {H{\"u}ckel} model",
journal = j-IJQC,
volume = "80",
number = "4--5",
pages = "1068--1075",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:14 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505422/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/73505422/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505422&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{DosSantos:2000:QMI,
author = "H{\'e}lio F. {Dos Santos} and Luiz F. C. {De Oliveira}
and S{\'o}crates O. Dantas and Paulo S. Santos and
Wagner B. {De Almeida}",
title = "Quantum mechanical investigation of the tautomerism in
the azo dye {Sudan III}",
journal = j-IJQC,
volume = "80",
number = "4--5",
pages = "1076--1086",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:14 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505380/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/73505380/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505380&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Dobrowolski:2000:CCH,
author = "Jan Cz. Dobrowolski and Aleksander P. Mazurek",
title = "{C}$_{60}$ {Cyclized} hook-and-ladder carbynes",
journal = j-IJQC,
volume = "80",
number = "4--5",
pages = "1087--1098",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:14 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505392/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/73505392/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505392&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Sakai:2000:TAC,
author = "Shogo Sakai",
title = "Theoretical analysis of the {Cope} rearrangement of
1,5-hexadiene",
journal = j-IJQC,
volume = "80",
number = "4--5",
pages = "1099--1106",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:14 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505417/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/73505417/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505417&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Gross:2000:SEP,
author = "Kevin C. Gross and Paul G. Seybold",
title = "Substituent effects on the physical properties and
{pK}$_a$ of aniline",
journal = j-IJQC,
volume = "80",
number = "4--5",
pages = "1107--1115",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:14 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505418/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/73505418/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505418&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Shishkin:2000:SNN,
author = "Oleg V. Shishkin and Leonid Gorb and Pavel Hobza and
Jerzy Leszczynski",
title = "Structural nonrigidity of nucleic acid bases.
{Post-Hartree--Fock} ab initio study",
journal = j-IJQC,
volume = "80",
number = "4--5",
pages = "1116--1124",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:14 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505408/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/73505408/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505408&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Mohanty:2000:PRL,
author = "D. Mohanty and R. Elber and D. Thirumalai",
title = "Probing the role of local propensity in peptide turn
formation",
journal = j-IJQC,
volume = "80",
number = "4--5",
pages = "1125--1128",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:14 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505427/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/73505427/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505427&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Recamier:2000:GEC,
author = "J. R{\'e}camier and O. Casta{\~n}os and R.
J{\'a}uregui and A. Frank",
title = "Generation and evolution of collective atomic states",
journal = j-IJQC,
volume = "80",
number = "4--5",
pages = "1129--1135",
month = "????",
year = "2000",
CODEN = "IJQCB2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Tue Nov 7 07:28:14 MST 2000",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/73505374/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/73505374/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=73505374&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Ohrn:2000:Ib,
author = "N. Y. {\"O}hrn and J. R. Sabin",
title = "Introduction",
journal = j-IJQC,
volume = "80",
number = "6",
pages = "1137--1137",
month = "????",
year = "2000",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/1097-461X(2000)80:6<1137::AID-QUA1>3.0.CO;2-C",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 11:48:27 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/75501738/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/75501738/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=75501738&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2000:LPe,
author = "Anonymous",
title = "List of participants",
journal = j-IJQC,
volume = "80",
number = "6",
pages = "1138--1163",
month = "????",
year = "2000",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/1097-461X(2000)80:6<1138::AID-QUA2>3.0.CO;2-6",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 11:48:27 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/75502060/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/75502060/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=75502060&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{King:2000:MSI,
author = "James W. King and Stephen P. Molnar",
title = "Molecular structural index control in
property-directed clustering and correlation",
journal = j-IJQC,
volume = "80",
number = "6",
pages = "1164--1171",
month = "????",
year = "2000",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/1097-461X(2000)80:6<1164::AID-QUA3>3.0.CO;2-C",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 11:48:27 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/75502058/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/75502058/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=75502058&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Rovira:2000:FPM,
author = "Carme Rovira and Michele Parrinello",
title = "First-principles molecular dynamics simulations of
models for the myoglobin active center",
journal = j-IJQC,
volume = "80",
number = "6",
pages = "1172--1180",
month = "????",
year = "2000",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/1097-461X(2000)80:6<1172::AID-QUA4>3.0.CO;2-E",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 11:48:27 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/75502059/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/75502059/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=75502059&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Chun:2000:TMS,
author = "Paul W. Chun",
title = "Thermodynamic molecular switch in biological systems",
journal = j-IJQC,
volume = "80",
number = "6",
pages = "1181--1198",
month = "????",
year = "2000",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/1097-461X(2000)80:6<1181::AID-QUA5>3.0.CO;2-D",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 11:48:27 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/75501735/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/75501735/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=75501735&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Randic:2000:CPP,
author = "Milan Randi{\'c} and Denise Mills and Subhash C.
Basak",
title = "On characterization of physical properties of amino
acids",
journal = j-IJQC,
volume = "80",
number = "6",
pages = "1199--1209",
month = "????",
year = "2000",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/1097-461X(2000)80:6<1199::AID-QUA6>3.0.CO;2-M",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 11:48:27 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/75501733/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/75501733/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=75501733&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Pecur:2000:CES,
author = "S. Pe{\v{c}}ur and L. Klasinc and K. Stettmaier and W.
Bors and S. P. McGlynn",
title = "Calculations and electron spin resonance spectra of
syringic and sinapinic acid",
journal = j-IJQC,
volume = "80",
number = "6",
pages = "1210--1215",
month = "????",
year = "2000",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/1097-461X(2000)80:6<1210::AID-QUA7>3.0.CO;2-E",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 11:48:27 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/75501737/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/75501737/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=75501737&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Murray:2000:CMS,
author = "Jane S. Murray and Zenaida Peralta-Inga and Peter
Politzer",
title = "Computed molecular surface electrostatic potentials of
the nonionic and zwitterionic forms of glycine,
histidine, and tetracycline",
journal = j-IJQC,
volume = "80",
number = "6",
pages = "1216--1223",
month = "????",
year = "2000",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/1097-461X(2000)80:6<1216::AID-QUA8>3.0.CO;2-U",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 11:48:27 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/75501736/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/75501736/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=75501736&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Reimers:2000:NSP,
author = "Jeffrey R. Reimers and Michael C. Hutter and Jason M.
Hughes and Noel S. Hush",
title = "Nature of the special-pair radical cation in bacterial
photosynthesis",
journal = j-IJQC,
volume = "80",
number = "6",
pages = "1224--1243",
month = "????",
year = "2000",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/1097-461X(2000)80:6<1224::AID-QUA9>3.0.CO;2-W",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 11:48:27 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/75501734/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/75501734/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=75501734&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Christov:2001:NCM,
author = "S. G. Christov",
title = "Nonlinear coupling model for reactions in dense
media",
journal = j-IJQC,
volume = "81",
number = "1",
pages = "1--3",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/1097-461X(2001)81:1<1::AID-QUA2>3.0.CO;2-6",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 11:48:28 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/75502156/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/75502156/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=75502156&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Senthilkumar:2001:SCH,
author = "K. Senthilkumar and M. Ramaswamy and P. Kolandaivel",
title = "Studies of chemical hardness and {Fukui} function
using the exact solution of the density functional
theory",
journal = j-IJQC,
volume = "81",
number = "1",
pages = "4--10",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/1097-461X(2001)81:1<4::AID-QUA3>3.0.CO;2-V",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 11:48:28 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/75502155/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/75502155/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=75502155&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Cassam-Chenai:2001:AFM,
author = "P. Cassam-Chena{\"\i}",
title = "Analytical formulas for the magnetic field produced by
a spin or a paramagnetic current density in the case of
{Gaussian} basis functions",
journal = j-IJQC,
volume = "81",
number = "1",
pages = "11--15",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/1097-461X(2001)81:1<11::AID-QUA4>3.0.CO;2-S",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 11:48:28 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/75502169/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/75502169/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=75502169&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Rico:2001:FCI,
author = "J. Fern{\'a}ndez Rico and J. J. Fern{\'a}ndez and I.
Ema and R. L{\'o}pez and G. Ram{\'\i}rez",
title = "Four-center integrals for {Gaussian} and exponential
functions",
journal = j-IJQC,
volume = "81",
number = "1",
pages = "16--28",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/1097-461X(2001)81:1<16::AID-QUA5>3.0.CO;2-A",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 11:48:28 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/75502161/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/75502161/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=75502161&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Palacios:2001:RDG,
author = "Jos{\'e} Luis Palacios",
title = "Resistance distance in graphs and random walks",
journal = j-IJQC,
volume = "81",
number = "1",
pages = "29--33",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/1097-461X(2001)81:1<29::AID-QUA6>3.0.CO;2-Y",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 11:48:28 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/75502159/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/75502159/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=75502159&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Shapley:2001:PPD,
author = "Warwick A. Shapley and Delano P. Chong",
title = "{PW86}-{PW91} density functional calculation of
vertical ionization potentials: {Some} implications for
present-day functionals",
journal = j-IJQC,
volume = "81",
number = "1",
pages = "34--52",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/1097-461X(2001)81:1<34::AID-QUA7>3.0.CO;2-8",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 11:48:28 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/75502157/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/75502157/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=75502157&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Lee:2001:BTM,
author = "H. Y. Lee and S. P. Wang and T. C. Chang",
title = "Bond types of molecular orbitals and the photoelectron
spectrum",
journal = j-IJQC,
volume = "81",
number = "1",
pages = "53--65",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/1097-461X(2001)81:1<53::AID-QUA8>3.0.CO;2-6",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 11:48:28 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/75502170/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/75502170/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=75502170&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Buck:2001:EAS,
author = "Henk Buck",
title = "Elementary addition-substitution reactions.
{H{\"u}ckel} approach for the description of aromatic
and antiaromatic arylmethyl cations",
journal = j-IJQC,
volume = "81",
number = "1",
pages = "66--75",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/1097-461X(2001)81:1<66::AID-QUA9>3.0.CO;2-U",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 11:48:28 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/75502162/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/75502162/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=75502162&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Quintao:2001:VBS,
author = "A. D. Quint{\~a}o and R. O. Vianna",
title = "Valence bond study of the fragmentation of {C$_{2v}$
Li$_4^-$} cluster",
journal = j-IJQC,
volume = "81",
number = "1",
pages = "76--89",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/1097-461X(2001)81:1<76::AID-QUA10>3.0.CO;2-0",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 11:48:28 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/75502168/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/75502168/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=75502168&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Upadhyay:2001:ISW,
author = "D. M. Upadhyay and M. K. Shukla and P. C. Mishra",
title = "An ab initio study of water clusters in gas phase and
bulk aqueous media: {(H$_2$O)$_n$}, $ n = 1 {\rm -
-}12$",
journal = j-IJQC,
volume = "81",
number = "1",
pages = "90--104",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/1097-461X(2001)81:1<90::AID-QUA11>3.0.CO;2-Y",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 11:48:28 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/75502171/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/75502171/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=75502171&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Mitnik:2001:LND,
author = "Daniel Glossman Mitnik and Alfredo M{\'a}rquez
Lucero",
title = "Local and nonlocal density functional calculations of
the molecular structure of isomeric thiadiazole
monoxides",
journal = j-IJQC,
volume = "81",
number = "1",
pages = "105--115",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/1097-461X(2001)81:1<105::AID-QUA12>3.0.CO;2-7",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 11:48:28 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/75502158/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/75502158/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=75502158&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Ohrn:2001:POL,
author = "Yngve {\"O}hrn and John R. Sabin and Erkki
Br{\"a}ndas",
title = "{Per-Olov L{\"o}wdin} 1916--2000",
journal = j-IJQC,
volume = "81",
number = "1",
pages = "i--ii",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/1097-461X(2001)81:1<1::AID-QUA1>3.0.CO;2-9",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 11:48:28 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/75502160/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/75502160/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=75502160&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Guseinov:2001:CAM,
author = "I. I. Guseinov and B. A. Mamedov",
title = "On the calculation of arbitrary multielectron
molecular integrals over {Slater}-type orbitals using
recurrence relations for overlap integrals. {II}.
{Two}-center expansion method",
journal = j-IJQC,
volume = "81",
number = "2",
pages = "117--125",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/1097-461X(2001)81:2<117::AID-QUA1>3.0.CO;2-L",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 11:48:29 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/76500933/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/76500933/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=76500933&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Guseinov:2001:EEC,
author = "I. I. Guseinov",
title = "Evaluation of expansion coefficients for translation
of {Slater}-type orbitals using complete orthonormal
sets of exponential-type functions",
journal = j-IJQC,
volume = "81",
number = "2",
pages = "126--129",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/1097-461X(2001)81:2<126::AID-QUA2>3.0.CO;2-K",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 11:48:29 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/76500931/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/76500931/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=76500931&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Khait:2001:PUG,
author = "Yuriy G. Khait and Mark R. Hoffmann",
title = "Possible use of genealogical spin-adapted functions in
the table-{CI} method",
journal = j-IJQC,
volume = "81",
number = "2",
pages = "130--134",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/1097-461X(2001)81:2<130::AID-QUA3>3.0.CO;2-Y",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 11:48:29 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/76500929/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/76500929/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=76500929&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Palacios:2001:CFF,
author = "Jos{\'e} Luis Palacios",
title = "Closed-form formulas for {Kirchhoff} index",
journal = j-IJQC,
volume = "81",
number = "2",
pages = "135--140",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/1097-461X(2001)81:2<135::AID-QUA4>3.0.CO;2-G",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 11:48:29 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/76500936/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/76500936/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=76500936&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Planelles:2001:LOB,
author = "Josep Planelles",
title = "Ladder operators and boundary conditions",
journal = j-IJQC,
volume = "81",
number = "2",
pages = "141--147",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/1097-461X(2001)81:2<141::AID-QUA5>3.0.CO;2-O",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 11:48:29 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/76500934/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/76500934/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=76500934&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Rico:2001:NPM,
author = "J. Fern{\'a}ndez Rico and R. L{\'o}pez and A. Aguado
and I. Ema and G. Ram{\'\i}rez",
title = "New program for molecular calculations with
{Slater}-type orbitals",
journal = j-IJQC,
volume = "81",
number = "2",
pages = "148--153",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/1097-461X(2001)81:2<148::AID-QUA6>3.0.CO;2-0",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 11:48:29 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/76500932/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/76500932/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=76500932&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Meng:2001:LAA,
author = "Qingtian Meng and Yujun Zheng and Shiliang Ding",
title = "{Lie} algebraic approach to {Fermi} resonance levels
of {CS$_2$} and {CO$_2$}",
journal = j-IJQC,
volume = "81",
number = "2",
pages = "154--161",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/1097-461X(2001)81:2<154::AID-QUA7>3.0.CO;2-8",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 11:48:29 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/76500930/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/76500930/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=76500930&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Cao:2001:DFT,
author = "Zexing Cao and Miquel Sol{\`a} and Hui Xian and Miquel
Duran and Qianer Zhang",
title = "Density functional theory study of the structures and
stabilities of {CuO} and {CuO$_3$}",
journal = j-IJQC,
volume = "81",
number = "2",
pages = "162--168",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/1097-461X(2001)81:2<162::AID-QUA8>3.0.CO;2-A",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 11:48:29 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/76500937/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/76500937/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=76500937&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Siegbahn:2001:TSM,
author = "Per E. M. Siegbahn and Maria Wirstam and Marc Zimmer",
title = "Theoretical study of the mechanism of peptide ring
formation in green fluorescent protein",
journal = j-IJQC,
volume = "81",
number = "2",
pages = "169--186",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/1097-461X(2001)81:2<169::AID-QUA9>3.0.CO;2-N",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 11:48:29 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/76500935/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/76500935/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=76500935&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{DaMottaNeto:2001:NPS,
author = "Joaquim Delphino {Da Motta Neto} and Michael C.
Zerner",
title = "New parametrization scheme for the resonance integrals
({H$_\mu $}) within the {INDO/1} approximation. {Main}
group elements",
journal = j-IJQC,
volume = "81",
number = "3",
pages = "187--201",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/1097-461X(2001)81:3<187::AID-QUA1>3.0.CO;2-B",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 11:48:31 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/76504665/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/76504665/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=76504665&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Goscinski:2001:CDE,
author = "Osvaldo Goscinski",
title = "Calculation of dispersion energy shifts in molecular
electronic spectra using sum rules",
journal = j-IJQC,
volume = "81",
number = "3",
pages = "202--205",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/1097-461X(2001)81:3<202::AID-QUA2>3.0.CO;2-S",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 11:48:31 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/76504670/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/76504670/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=76504670&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Na:2001:QTR,
author = "Kyungsun Na and Robert E. Wyatt",
title = "Quantum trajectories for resonant scattering",
journal = j-IJQC,
volume = "81",
number = "3",
pages = "206--213",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/1097-461X(2001)81:3<206::AID-QUA3>3.0.CO;2-D",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 11:48:31 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/76504662/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/76504662/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=76504662&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Yang:2001:DLA,
author = "Benhui Yang and Hongming Yin and Keli Han and Shiliang
Ding",
title = "Dynamical {Lie} algebraic treatment for the {A+BC}
scattering",
journal = j-IJQC,
volume = "81",
number = "3",
pages = "214--221",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/1097-461X(2001)81:3<214::AID-QUA4>3.0.CO;2-F",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 11:48:31 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/76504661/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/76504661/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=76504661&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Bu:2001:TIC,
author = "Yuxiang Bu and Dezhan Chan and Xinyu Song",
title = "Theoretical investigation of the cyclic {GaO$_2$} and
{GaS$_2$} molecules at {DFT} and correlated wave
function levels",
journal = j-IJQC,
volume = "81",
number = "3",
pages = "222--231",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/1097-461X(2001)81:3<222::AID-QUA5>3.0.CO;2-H",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 11:48:31 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/76504666/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/76504666/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=76504666&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Zheng:2001:TSR,
author = "Neng Wu Zheng and Yujie Sun and Dongxia Ma and Ruyi
Yang and Tao Zhou and Tao Wang",
title = "Theoretical study on regularity of changes in quantum
defects in {Rydberg} state series of many-valence
electron atoms within {WBEPM} theory",
journal = j-IJQC,
volume = "81",
number = "3",
pages = "232--237",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/1097-461X(2001)81:3<232::AID-QUA6>3.0.CO;2-D",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 11:48:31 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/76504671/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/76504671/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=76504671&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Machado:2001:ICX,
author = "Francisco B. C. Machado and Tapan K. Ghanty and Subhas
Chakravorty and Ernest R. Davidson",
title = "Ab initio calculations on {XF$_n^q$ (X = I, Xe, Cs,
and Ba; $ n = 1, 2, 4, {\rm and} 6$; $ q = - 1, 0, + 1,
{\rm and} + 2$)} molecules",
journal = j-IJQC,
volume = "81",
number = "3",
pages = "238--245",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/1097-461X(2001)81:3<238::AID-QUA7>3.0.CO;2-T",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 11:48:31 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/76504672/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/76504672/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=76504672&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Lundin:2001:NMS,
author = "Urban Lundin and Olle Eriksson",
title = "Novel method of self-interaction corrections in
density functional calculations",
journal = j-IJQC,
volume = "81",
number = "4",
pages = "247--252",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/1097-461X(2001)81:4<247::AID-QUA1>3.0.CO;2-9",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 11:48:32 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/76505741/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/76505741/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=76505741&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Cheranovskii:2001:ESH,
author = "V. O. Cheranovskii and E. V. Ezerskaya and M. V.
Krikunov",
title = "Excitation spectrum of {Hubbard} model with infinite
electron repulsion on strip-type triangular lattices",
journal = j-IJQC,
volume = "81",
number = "4",
pages = "253--259",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/1097-461X(2001)81:4<253::AID-QUA2>3.0.CO;2-H",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 11:48:32 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/76505740/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/76505740/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=76505740&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Gupta:2001:ROI,
author = "Ashish K. Gupta and Daniel Neuhauser",
title = "{Rabi}-oscillations-induced multiharmonic emission in
a {Maxwell--Schr{\"o}dinger} study of a dense sample of
molecules",
journal = j-IJQC,
volume = "81",
number = "4",
pages = "260--267",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/1097-461X(2001)81:4<260::AID-QUA3>3.0.CO;2-M",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 09:02:31 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/76505737/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/76505737/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=76505737&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Fernandez:2001:FAM,
author = "Francisco M. Fern{\'a}ndez",
title = "Fast and accurate method for summation of divergent
series",
journal = j-IJQC,
volume = "81",
number = "4",
pages = "268--279",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/1097-461X(2001)81:4<268::AID-QUA4>3.0.CO;2-W",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 11:48:32 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/76505743/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/76505743/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=76505743&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Wang:2001:TSS,
author = "Su-Fan Wang and Ji-Kang Feng and Chia-Chung Sun and
Peng Liu and Zhen Gao and Fan-Ao Kong",
title = "Theoretical study of silicon-sulfur clusters
{(SiS$_2$)}$_n^-$ ($ n = 1 {\rm - -}6$)",
journal = j-IJQC,
volume = "81",
number = "4",
pages = "280--290",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/1097-461X(2001)81:4<280::AID-QUA5>3.0.CO;2-E",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 11:48:32 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/76505742/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/76505742/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=76505742&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Li:2001:QCS,
author = "Ming Li and Wenxu Zheng and Feng Yang and Anmin Tian",
title = "Quantum chemical study on enantioselective reduction
of keto oxime ether with borane catalyzed by
oxazaborolidine. {Part} 1. {Structures} of
catalyst-borane-keto oxime ether adducts",
journal = j-IJQC,
volume = "81",
number = "4",
pages = "291--304",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/1097-461X(2001)81:4<291::AID-QUA6>3.0.CO;2-7",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 11:48:32 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/76505739/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/76505739/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=76505739&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2001:A,
author = "Anonymous",
title = "Announcement",
journal = j-IJQC,
volume = "81",
number = "4",
pages = "305--305",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/1097-461X(2001)81:4<305::AID-QUA7>3.0.CO;2-Z",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 11:48:32 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/76505738/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/76505738/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=76505738&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Gadella:2001:GDE,
author = "M. Gadella and R. Laura",
title = "{Gamow} dyads and expectation values",
journal = j-IJQC,
volume = "81",
number = "5",
pages = "307--320",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/1097-461X(2001)81:5<307::AID-QUA1000>3.0.CO;2-5",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 11:48:33 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/76511022/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/76511022/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=76511022&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Gineityte:2001:IEB,
author = "V. Gineityt{\.e}",
title = "Interpretation of energy bands of regular
quasi-one-dimensional systems in terms of local
structure",
journal = j-IJQC,
volume = "81",
number = "5",
pages = "321--331",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/1097-461X(2001)81:5<321::AID-QUA1001>3.0.CO;2-2",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 11:48:33 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/76507291/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/76507291/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=76507291&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Harris:2001:KFL,
author = "Frank E. Harris",
title = "On {Kryachko}'s formula for the leaky aquifer
function",
journal = j-IJQC,
volume = "81",
number = "5",
pages = "332--334",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/1097-461X(2001)81:5<332::AID-QUA1002>3.0.CO;2-W",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 11:48:33 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/bibnet/authors/h/harris-frank-e.bib;
https://www.math.utah.edu/pub/tex/bib/elefunt.bib;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/76507286/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/76507286/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=76507286&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Ryde:2001:SSR,
author = "Ulf Ryde and Mats H. M. Olsson",
title = "Structure, strain, and reorganization energy of blue
copper models in the protein",
journal = j-IJQC,
volume = "81",
number = "5",
pages = "335--347",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/1097-461X(2001)81:5<335::AID-QUA1003>3.0.CO;2-Q",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 11:48:33 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/76507288/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/76507288/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=76507288&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Kunitsyn:2001:ACV,
author = "V. G. Kunitsyn and L. E. Panin and L. M. Polyakov",
title = "Anomalous change of viscosity and conductivity in
blood plasma lipoproteins in the physiological
temperature range",
journal = j-IJQC,
volume = "81",
number = "5",
pages = "348--369",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/1097-461X(2001)81:5<348::AID-QUA1004>3.0.CO;2-H",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 11:48:33 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/76507290/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/76507290/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=76507290&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2001:BRa,
author = "Anonymous",
title = "Book review",
journal = j-IJQC,
volume = "81",
number = "5",
pages = "370--370",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/1097-461X(2001)81:5<370::AID-QUA1005>3.0.CO;2-D",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 11:48:33 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/76507292/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/76507292/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=76507292&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2001:BRb,
author = "Anonymous",
title = "Books received",
journal = j-IJQC,
volume = "81",
number = "5",
pages = "371--371",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/1097-461X(2001)81:5<371::AID-QUA1006>3.0.CO;2-9",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 11:48:33 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/76507287/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/76507287/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=76507287&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Dunlap:2001:DQC,
author = "Brett I. Dunlap",
title = "Direct quantum chemical integral evaluation",
journal = j-IJQC,
volume = "81",
number = "6",
pages = "373--383",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/1097-461X(2001)81:6<373::AID-QUA1007>3.0.CO;2-3",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 11:48:34 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/76509320/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/76509320/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=76509320&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Nesbet:2001:LPI,
author = "R. K. Nesbet",
title = "Local potentials in independent-electron models",
journal = j-IJQC,
volume = "81",
number = "6",
pages = "384--388",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/1097-461X(2001)81:6<384::AID-QUA1008>3.0.CO;2-X",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 11:48:34 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/76509321/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/76509321/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=76509321&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Guiasu:2001:TWF,
author = "Silviu Guiasu",
title = "Trial wave functions for multielectron atoms",
journal = j-IJQC,
volume = "81",
number = "6",
pages = "389--408",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/1097-461X(2001)81:6<389::AID-QUA1009>3.0.CO;2-P",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 11:48:34 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/76509322/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/76509322/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=76509322&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Titov:2001:GMC,
author = "A. V. Titov and N. S. Mosyagin and A. B. Alekseyev and
R. J. Buenker",
title = "{GRECP\slash MRD-CI} calculations of spin-orbit
splitting in ground state of {Tl} and of spectroscopic
properties of {TlH}",
journal = j-IJQC,
volume = "81",
number = "6",
pages = "409--421",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/1097-461X(2001)81:6<409::AID-QUA1010>3.0.CO;2-0",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 11:48:34 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/76509319/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/76509319/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=76509319&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Pereiro:2001:MPD,
author = "M. Pereiro and D. Baldomir and M. Iglesias and C.
Rosales and M. Castro",
title = "Model potential density functional study of small
cobalt clusters, {Co$_n$}, $ n \leq 3$",
journal = j-IJQC,
volume = "81",
number = "6",
pages = "422--430",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/1097-461X(2001)81:6<422::AID-QUA1011>3.0.CO;2-Z",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 11:48:34 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/76509304/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/76509304/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=76509304&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Doll:2001:AHF,
author = "K. Doll and V. R. Saunders and N. M. Harrison",
title = "Analytical {Hartree--Fock} gradients for periodic
systems",
journal = j-IJQC,
volume = "82",
number = "1",
pages = "1--13",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/1097-461X(2001)82:1<1::AID-QUA1017>3.0.CO;2-W",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 11:48:36 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/76510762/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/76510762/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=76510762&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Lai:2001:SVS,
author = "Chin-Hung Lai and Ming-Der Su and San-Yan Chu",
title = "Structures, vibrational spectra, and relative energies
of {HXSiS (X = H, F, and Cl)} isomers",
journal = j-IJQC,
volume = "82",
number = "1",
pages = "14--25",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/1097-461X(2001)82:1<14::AID-QUA1022>3.0.CO;2-9",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 11:48:36 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/76510763/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/76510763/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=76510763&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Berthier:2001:SIR,
author = "G. Berthier and M. Defranceschi and R. Montagnani and
O. Salvetti",
title = "Simulation of ab initio results for palladium and
rhodium clusters by tight-binding calculations",
journal = j-IJQC,
volume = "82",
number = "1",
pages = "26--33",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/1097-461X(2001)82:1<26::AID-QUA1018>3.0.CO;2-O",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 11:48:36 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/76510761/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/76510761/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=76510761&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Ren:2001:TSC,
author = "Yi Ren and Xin Wang and Ning-Bew Wong and An-Min Tian
and Fu-jiang Ding and Liangfu Zhang",
title = "Theoretical study of the {N$_{10}$} clusters without
double bonds",
journal = j-IJQC,
volume = "82",
number = "1",
pages = "34--43",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/1097-461X(2001)82:1<34::AID-QUA1013>3.0.CO;2-1",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 11:48:36 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/76510764/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/76510764/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=76510764&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Marino:2001:TET,
author = "T. Marino and N. Russo and E. Sicilia and M. Toscano",
title = "Tautomeric equilibria of 2- and 4-thiouracil in gas
phase and in solvent: {A} density functional study",
journal = j-IJQC,
volume = "82",
number = "1",
pages = "44--52",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/1097-461X(2001)82:1<44::AID-QUA1020>3.0.CO;2-6",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 11:48:36 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/76510760/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/76510760/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=76510760&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Hamza:2001:ORLa,
author = "A. Hamza and I. Mayer",
title = "Overlap repulsion with {L{\"o}wdin}'s pairing
theorem",
journal = j-IJQC,
volume = "82",
number = "2",
pages = "53--59",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/1097-461X(2001)82:2<53::AID-QUA1029>3.0.CO;2-B",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 11:48:37 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/77502751/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/77502751/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=77502751&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Ye:2001:TSD,
author = "Song Ye",
title = "Theoretical study of the dehydrogenate reaction of
{H$_2$S} by {Sc$^+$} {($^1$D)}",
journal = j-IJQC,
volume = "82",
number = "2",
pages = "60--64",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/1097-461X(2001)82:2<60::AID-QUA1015>3.0.CO;2-O",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 11:48:37 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/77502748/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/77502748/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=77502748&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Yongjun:2001:ESF,
author = "Liu Yongjun and Liu Ying and Zhao Xian and Liu
Chengbu",
title = "Electronic spectra and first-order hyperpolarizability
of 4-(dicyanomethylene)-2,6-bis-(2$ \prime
$-thiophene-vinyl)-pyran derivatives",
journal = j-IJQC,
volume = "82",
number = "2",
pages = "65--72",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/1097-461X(2001)82:2<65::AID-QUA1021>3.0.CO;2-U",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 11:48:37 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/77502749/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/77502749/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=77502749&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Molder:2001:QCC,
author = "U. M{\"o}lder and P. Burk and I. A. Koppel",
title = "Quantum chemical calculations of geometries and
gas-phase deprotonation energies of linear polyyne
chains",
journal = j-IJQC,
volume = "82",
number = "2",
pages = "73--85",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/1097-461X(2001)82:2<73::AID-QUA1025>3.0.CO;2-H",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 11:48:37 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/77502750/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/77502750/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=77502750&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Trylska:2001:PAV,
author = "Joanna Trylska and Pawe{\l} Grochowski and Maciej
Geller",
title = "Parameterization of the approximate valence bond
{(AVB)} method to describe potential energy surface in
the reaction catalyzed by {HIV-1} protease",
journal = j-IJQC,
volume = "82",
number = "2",
pages = "86--103",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/1097-461X(2001)82:2<86::AID-QUA1024>3.0.CO;2-E",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 11:48:37 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/77502747/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/77502747/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=77502747&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Hamza:2001:ORLb,
author = "A. Hamza and I. Mayer",
title = "Overlap repulsion with {L{\"o}wdin}'s pairing theorem
{II}. {The} leading term",
journal = j-IJQC,
volume = "82",
number = "3",
pages = "105--112",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/1097-461X(2001)82:3<105::AID-QUA1016>3.0.CO;2-S",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 11:48:38 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/77004286/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/77004286/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=77004286&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Mukhopadhyay:2001:WSQ,
author = "S. Mukhopadhyay and K. Bhattacharyya and R. K.
Pathak",
title = "{Wilson--Sommerfeld} quantization rule revisited",
journal = j-IJQC,
volume = "82",
number = "3",
pages = "113--125",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/1097-461X(2001)82:3<113::AID-QUA1019>3.0.CO;2-I",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 11:48:38 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/77004284/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/77004284/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=77004284&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Centoducatte:2001:GBS,
author = "R. Centoducatte and F. E. Jorge and E. V. R. de
Castro",
title = "{Gaussian} basis sets for first-, third-, and
fourth-row positive and negative ions",
journal = j-IJQC,
volume = "82",
number = "3",
pages = "126--130",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/1097-461X(2001)82:3<126::AID-QUA1023>3.0.CO;2-T",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 11:48:38 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/77004287/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/77004287/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=77004287&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Tel:2001:CHO,
author = "L. M. Tel and E. P{\'e}rez-Romero and C. Valdemoro and
F. J. Casquero",
title = "Cancellation of high-order electron correlation
effects corresponding to eigenstates",
journal = j-IJQC,
volume = "82",
number = "3",
pages = "131--137",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/1097-461X(2001)82:3<131::AID-QUA1027>3.0.CO;2-J",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 11:48:38 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/77004289/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/77004289/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=77004289&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Nagy:2001:LTN,
author = "{\'A}. Nagy and N. H. March",
title = "{Legendre} transform of the noninteracting kinetic
energy: {Especially} from {March-Murray} perturbation
theory based on plane waves",
journal = j-IJQC,
volume = "82",
number = "3",
pages = "138--142",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/1097-461X(2001)82:3<138::AID-QUA1028>3.0.CO;2-9",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 11:48:38 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/77004283/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/77004283/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=77004283&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Soscun:2001:ABA,
author = "Humberto Sosc{\'u}n and Olga Castellano and Javier
Hern{\'a}ndez and Alan Hinchliffe",
title = "Acidity of the {Br{\"o}nsted} acid sites of zeolites",
journal = j-IJQC,
volume = "82",
number = "3",
pages = "143--150",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/1097-461X(2001)82:3<143::AID-QUA1014>3.0.CO;2-O",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 11:48:38 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/77004285/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/77004285/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=77004285&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Cafiero:2001:AGS,
author = "Mauricio Cafiero and Ludwik Adamowicz",
title = "Analytical gradients for {Singer}'s multicenter
$n$-electron explicitly correlated {Gaussians}",
journal = j-IJQC,
volume = "82",
number = "4",
pages = "151--159",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1034",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 11:48:39 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/78503195/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/78503195/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=78503195&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Hussein:2001:CEP,
author = "Wedad Hussein and Christopher G. Walker and Zenaida
Peralta-Inga and Jane S. Murray",
title = "Computed electrostatic potentials and average local
ionization energies on the molecular surfaces of some
tetracyclines",
journal = j-IJQC,
volume = "82",
number = "4",
pages = "160--169",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1031",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 11:48:39 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/78503193/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/78503193/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=78503193&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Mendizabal:2001:PCB,
author = "Fernando Mendizabal and Claudio Olea-Azar and Rodolfo
Briones",
title = "Phthalocyanoiron complex with bridged ligands.
{Electronic} structure of monomers and polymers",
journal = j-IJQC,
volume = "82",
number = "4",
pages = "170--181",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1037",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 11:48:39 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/78503191/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/78503191/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=78503191&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Larin:2001:QCC,
author = "A. V. Larin and D. P. Vercauteren",
title = "Quadrupole coupling constants {C$_{QQ}$} for $^2${H},
$^{27}${Al}, and $^{17}${O} atoms calculated at the
periodic {Hartree--Fock} level for understanding the
geometry of {H}-form aluminosilicates",
journal = j-IJQC,
volume = "82",
number = "4",
pages = "182--192",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1038",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 11:48:39 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/78503196/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/78503196/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=78503196&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Kryachko:2001:PDB,
author = "Eugene S. Kryachko and Sergey N. Volkov",
title = "Preopening of the {DNA} base pairs",
journal = j-IJQC,
volume = "82",
number = "4",
pages = "193--204",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1040",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 11:48:39 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/78503194/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/78503194/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=78503194&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Larsson:2001:BR,
author = "Sven Larsson",
title = "Book review",
journal = j-IJQC,
volume = "82",
number = "4",
pages = "205--206",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1032",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 11:48:39 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/78503192/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/78503192/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=78503192&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Karlsson:2001:BR,
author = "Erik B. Karlsson",
title = "Book review",
journal = j-IJQC,
volume = "82",
number = "4",
pages = "207--208",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1033",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 11:48:39 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/78503190/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/78503190/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=78503190&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Avery:2001:MSP,
author = "John Avery and Rune Shim",
title = "Molecular {Sturmians}. {Part} 1",
journal = j-IJQC,
volume = "83",
number = "1",
pages = "1--10",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1036",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Jul 25 09:32:24 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/79502656/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/79502656/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=79502656&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Mondal:2001:QHL,
author = "Chandan Kumar Mondal and S. P. Bhattacharyya",
title = "Quantum hysteresis loops in coupled two-dimensional
microscopic systems: {Loop} area and energy
dissipation",
journal = j-IJQC,
volume = "83",
number = "1",
pages = "11--21",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1046",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Jul 25 09:32:24 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/79502658/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/79502658/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=79502658&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Okuno:2001:EKE,
author = "Yoshishige Okuno",
title = "Expressing kinetic-energy for vibration-rotation
motions in general rotating systems of axes and
introducing quasirectilinear vibrational coordinates to
simplify {Hamiltonian} forms",
journal = j-IJQC,
volume = "83",
number = "1",
pages = "22--29",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1052",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Jul 25 09:32:24 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/79502659/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/79502659/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=79502659&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Shen:2001:QCS,
author = "Ling-Ling Shen and Xiao-Dong Zhang and Qi-Yuan Zhang",
title = "Quantum chemistry study of proteins in bacterial
photosynthetic reaction center",
journal = j-IJQC,
volume = "83",
number = "1",
pages = "30--40",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1039",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Jul 25 09:32:24 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/79502657/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/79502657/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=79502657&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Chen:2001:DCC,
author = "Zhong-Zhou Chen and Bo Tan and Yan-Mei Li and Yu-Fen
Zhao",
title = "Differentiation of {$ \alpha $-COOH} from {$ \beta
$-COOH} in aspartic acids by {N}-phosphorylation",
journal = j-IJQC,
volume = "83",
number = "1",
pages = "41--51",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1041",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Jul 25 09:32:24 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/79502660/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/79502660/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=79502660&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Meng:2001:LGM,
author = "Qingtian Meng and Xizhang Yi and Daren Guan and
Shiliang Ding",
title = "A {Lie} group method for molecular rovibrational
spectra via the broken symmetry of {$ U^{(r)}(2)
\otimes U^{(v)}(4) $}",
journal = j-IJQC,
volume = "83",
number = "2",
pages = "53--59",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1057",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Jul 25 09:32:25 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/80002392/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/80002392/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=80002392&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Chen:2001:EMP,
author = "Guangju Chen and Ruozhuang Liu and I.
Silaghi-Dumitrescu and G. Espinosa-Perez and A.
Zentella-Dehesa and F. Lara-Ochoa",
title = "Electronic and magnetic properties of
(tetrakis(2-pyridylmethyl)-ethylenediamine)iron({II})
perchlorate. {A} comparison of different computational
methods",
journal = j-IJQC,
volume = "83",
number = "2",
pages = "60--69",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1058",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Jul 25 09:32:25 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/80002390/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/80002390/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=80002390&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Larin:2001:CCA,
author = "A. V. Larin and D. P. Vercauteren",
title = "Cumulative coordinates for approximations of
high-order atomic multipole moments in aluminosilicate
and aluminophosphate sieves",
journal = j-IJQC,
volume = "83",
number = "2",
pages = "70--85",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1051",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Jul 25 09:32:25 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/80002389/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/80002389/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=80002389&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Bokes:2001:ECE,
author = "P. Bokes and I. {\v{S}}tich and L. Mitas",
title = "Electron correlation effects in ionic hydrogen
clusters",
journal = j-IJQC,
volume = "83",
number = "2",
pages = "86--95",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1061",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Jul 25 09:32:25 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/80002391/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/80002391/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=80002391&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Politzer:2001:I,
author = "Peter Politzer and William L. Jorgensen and Jane S.
Murray",
title = "Introduction",
journal = j-IJQC,
volume = "83",
number = "3-4",
pages = "97--97",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1200",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Jul 25 09:32:25 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/80002582/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/80002582/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=80002582&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2001:LPa,
author = "Anonymous",
title = "List of participants",
journal = j-IJQC,
volume = "83",
number = "3-4",
pages = "98--103",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1201",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Jul 25 09:32:25 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/80002585/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/80002585/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=80002585&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Neese:2001:CIC,
author = "Frank Neese",
title = "Configuration interaction calculation of electronic
$g$ tensors in transition metal complexes",
journal = j-IJQC,
volume = "83",
number = "3-4",
pages = "104--114",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1202",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Jul 25 09:32:25 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/80002590/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/80002590/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=80002590&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Gonzalez:2001:CMS,
author = "Oscar Galvez Gonzalez and Jane S. Murray and Zenaida
Peralta-Inga and Peter Politzer",
title = "Computed molecular surface electrostatic potentials of
two groups of reverse transcriptase inhibitors:
{Relationships} to anti-{HIV-1} activities",
journal = j-IJQC,
volume = "83",
number = "3-4",
pages = "115--121",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1203",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Jul 25 09:32:25 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/80002594/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/80002594/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=80002594&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Wade:2001:PIP,
author = "R. C. Wade and R. R. Gabdoulline and F. {De Rienzo}",
title = "Protein interaction property similarity analysis",
journal = j-IJQC,
volume = "83",
number = "3-4",
pages = "122--127",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1204",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Jul 25 09:32:25 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/80002581/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/80002581/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=80002581&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Alagona:2001:IMC,
author = "Giuliano Alagona and Caterina Ghio and Susanna Monti",
title = "Ab initio modeling of competitive drug-drug
interactions: 5-fluorouracil dimers in the gas phase
and in solution",
journal = j-IJQC,
volume = "83",
number = "3-4",
pages = "128--142",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1205",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Jul 25 09:32:25 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/80002586/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/80002586/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=80002586&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Bartolotti:2001:QMS,
author = "L. J. Bartolotti and L. G. Pedersen and T. J. Meyer",
title = "Quantum mechanical study of the oxidation pathway of
the oxygen-evolving catalyst, [(bpy)$_2$
{(H$_2$O)Ru$^{III}$-O-Ru$^{III}$
(H$_2$O)(bpy)$_2$}]$^{+4}$",
journal = j-IJQC,
volume = "83",
number = "3-4",
pages = "143--149",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1206",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Jul 25 09:32:25 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/80002591/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/80002591/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=80002591&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Deerfield:2001:MPZ,
author = "David W. {Deerfield II} and Charles W. {Carter, Jr.}
and Lee G. Pedersen",
title = "Models for protein-zinc ion binding sites. {II}. {The}
catalytic sites",
journal = j-IJQC,
volume = "83",
number = "3-4",
pages = "150--165",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1207",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Jul 25 09:32:25 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/80002601/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/80002601/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=80002601&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Tieleman:2001:MDS,
author = "D. P. Tieleman and M. S. P. Sansom",
title = "Molecular dynamics simulations of antimicrobial
peptides: {From} membrane binding to trans-membrane
channels",
journal = j-IJQC,
volume = "83",
number = "3-4",
pages = "166--179",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1208",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Jul 25 09:32:25 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/80002583/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/80002583/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=80002583&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Grembecka:2001:EMI,
author = "J. Grembecka and P. K{\k{e}}dzierski and W. A.
Sokalski and J. Leszczy{\'n}ski",
title = "Electrostatic models of inhibitory activity",
journal = j-IJQC,
volume = "83",
number = "3-4",
pages = "180--192",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1209",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Jul 25 09:32:25 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/80002587/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/80002587/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=80002587&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Hassan:2001:GSC,
author = "Sergio A. Hassan and Ernest L. Mehler",
title = "A general screened {Coulomb} potential based implicit
solvent model: {Calculation} of secondary structure of
small peptides",
journal = j-IJQC,
volume = "83",
number = "3-4",
pages = "193--202",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1210",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Jul 25 09:32:25 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/80002595/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/80002595/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=80002595&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Podolyan:2001:IPH,
author = "Yevgeniy Podolyan and Yury V. Rubin and Jerzy
Leszczy{\'n}ski",
title = "An ab initio post-{Hartree--Fock} study of vibrational
infrared spectra of 5-azacytosine and cytosine",
journal = j-IJQC,
volume = "83",
number = "3-4",
pages = "203--212",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1211",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Jul 25 09:32:25 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/80002592/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/80002592/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=80002592&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Hill:2001:SPC,
author = "Glake Hill and Robert W. Gora and Szczepan Roszak and
Jerzy Leszczy{\'n}ski",
title = "The structures and properties of {\em cis\/}- and {\em
trans\/}-{MeCl}$_2$ ({NH}$_3$)$_2$, {Me} $=$ {Pd} and
{Pt} complexes, in ground and excited states",
journal = j-IJQC,
volume = "83",
number = "3-4",
pages = "213--219",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1212",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Jul 25 09:32:25 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/80002588/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/80002588/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=80002588&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Wang:2001:BSF,
author = "Yan-Ni Wang and Leif A. Eriksson",
title = "{B3LYP} studies of the formation of neutral tyrosyl
radical {Y$_z^\cdot $} and regeneration of neutral
tyrosine {Y$_z$} in {PSII}",
journal = j-IJQC,
volume = "83",
number = "3-4",
pages = "220--229",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1213",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Jul 25 09:32:25 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/80002584/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/80002584/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=80002584&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Bredenberg:2001:MZS,
author = "Johan Bredenberg and Lennart Nilsson",
title = "Modeling zinc sulfhydryl bonds in zinc fingers",
journal = j-IJQC,
volume = "83",
number = "3-4",
pages = "230--244",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1214",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Jul 25 09:32:25 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/80002596/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/80002596/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=80002596&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Murray:2001:CCN,
author = "Jane S. Murray and Zenaida Peralta-Inga and Peter
Politzer and Kaushalya Ekanayake and Pierre LeBreton",
title = "Computational characterization of nucleotide bases:
{Molecular} surface electrostatic potentials and local
ionization energies, and local polarization energies",
journal = j-IJQC,
volume = "83",
number = "3-4",
pages = "245--254",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1215",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Jul 25 09:32:25 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/80002593/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/80002593/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=80002593&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Boudreaux:2001:MOS,
author = "Edward A. Boudreaux",
title = "Molecular orbital studies relating to potential
anticancer activity of {\em cis\/}-platinum ammines",
journal = j-IJQC,
volume = "83",
number = "3-4",
pages = "255--258",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1216",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Jul 25 09:32:25 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/80002589/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/80002589/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=80002589&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Fan:2001:ASP,
author = "Peng-Dong Fan",
title = "Algebraic solutions for point groups: {The} octahedral
group for the group chain {$ O \supset T \supset C_3
$}",
journal = j-IJQC,
volume = "83",
number = "5",
pages = "259--270",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1079",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Jul 25 09:32:26 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/81002391/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/81002391/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=81002391&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Cruz:2001:CMI,
author = "S. A. Cruz and J. Soullard",
title = "Calculation of molecular integrals for systems
confined by hard spherical walls: {Use} of the
single-center expansion of floating spherical
{Gaussians}",
journal = j-IJQC,
volume = "83",
number = "5",
pages = "271--278",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1053",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Jul 25 09:32:26 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/81002392/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/81002392/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=81002392&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Xu:2001:NDV,
author = "Z. R. Xu and A. J. C. Varandas",
title = "Nuclear dynamics in the vicinity of a crossing seam:
{Vibrational} spectrum of {HD$_2$} revisited",
journal = j-IJQC,
volume = "83",
number = "5",
pages = "279--285",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1055",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Jul 25 09:32:26 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/81002389/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/81002389/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=81002389&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Li:2001:SEA,
author = "An Yong Li and Mu Zhen Liao",
title = "Symmetrization of eigenfunctions of angular momentum
in point groups",
journal = j-IJQC,
volume = "83",
number = "5",
pages = "286--302",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1059",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Jul 25 09:32:26 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/81002390/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/81002390/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=81002390&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Liu:2001:NST,
author = "Xue-Shen Liu and Li-Wei Su and Xiao-Yan Liu and
Pei-Zhu Ding",
title = "Numerical solution of a two-dimensional
time-independent {Schr{\"o}dinger} equation by using
symplectic schemes",
journal = j-IJQC,
volume = "83",
number = "5",
pages = "303--309",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1063",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Jul 25 09:32:26 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/81002393/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/81002393/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=81002393&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Zhuo:2001:RPE,
author = "Shuping Zhuo and Jichong Wei and Changsheng Shen and
Guanzhi Ju",
title = "Rules on pair electron correlation in {MOH} ({M} $=$
{H}, {Li}, {Na})",
journal = j-IJQC,
volume = "83",
number = "6",
pages = "311--317",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1064",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Jul 25 09:32:26 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/81502111/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/81502111/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=81502111&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Liao:2001:DFS,
author = "Hsin-Yi Liao and Ming-Der Su and Wen-Sheng Chung and
San-Yan Chu",
title = "Density functional study of the relative reactivity in
the concerted 1,3-dipolar cycloaddition of nitrile
ylide to disubstituted ethylenes",
journal = j-IJQC,
volume = "83",
number = "6",
pages = "318--323",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1062",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Jul 25 09:32:26 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/81501977/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/81501977/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=81501977&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Kohout:2001:ONA,
author = "M. Kohout",
title = "Occupation numbers for atomic shells in direct space
bounded by the maxima of the one-electron potential",
journal = j-IJQC,
volume = "83",
number = "6",
pages = "324--331",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1071",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Jul 25 09:32:26 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/81501978/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/81501978/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=81501978&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Chen:2001:TSI,
author = "P. C. Chen and S. C. Chen",
title = "Theoretical study of the internal rotational barriers
in nitrobenzene, 2-nitrotoluene, 2-nitrophenol, and
2-nitroaniline",
journal = j-IJQC,
volume = "83",
number = "6",
pages = "332--337",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1069",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Jul 25 09:32:26 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/81502112/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/81502112/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=81502112&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Arno:2001:UTD,
author = "Manuel Arn{\'o} and Luis R. Domingo",
title = "Using theozymes for designing transition-state analogs
for the intramolecular aldol reaction of$ \delta
$-diketones",
journal = j-IJQC,
volume = "83",
number = "6",
pages = "338--347",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1070",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Jul 25 09:32:26 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/81501979/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/81501979/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=81501979&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Linderberg:2001:BR,
author = "Jan Linderberg",
title = "Book review",
journal = j-IJQC,
volume = "83",
number = "6",
pages = "348--348",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1012",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Jul 25 09:32:26 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/81501980/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/81501980/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=81501980&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2001:P,
author = "Anonymous",
title = "Preface",
journal = j-IJQC,
volume = "84",
number = "1",
pages = "1--1",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1300",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Jul 25 09:32:26 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/84002435/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/84002435/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=84002435&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Janezic:2001:SMD,
author = "Du{\v{s}}anka Jane{\v{z}}i{\v{c}} and Matej
Praprotnik",
title = "Symplectic molecular dynamics integration using normal
mode analysis",
journal = j-IJQC,
volume = "84",
number = "1",
pages = "2--12",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1301",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Jul 25 09:32:26 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/84002436/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/84002436/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=84002436&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Stambuk:2001:NCA,
author = "Nikola {\v{S}}tambuk and Pa{\v{s}}ko Konjevoda",
title = "New computational algorithm for the prediction of
protein folding types",
journal = j-IJQC,
volume = "84",
number = "1",
pages = "13--22",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1302",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Jul 25 09:32:26 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/84002437/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/84002437/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=84002437&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Trobec:2001:IEM,
author = "R. Trobec and M. {\v{S}}terk and M. Praprotnik and D.
Jane{\v{z}}i{\v{c}}",
title = "Implementation and evaluation of {MPI}-based parallel
{MD} program",
journal = j-IJQC,
volume = "84",
number = "1",
pages = "23--31",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1303",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Jul 25 09:32:26 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/84002438/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/84002438/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=84002438&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Balint:2001:NAC,
author = "Imre B{\'a}lint and Gergely Dezs and Iv{\'a}n
Gy{\'e}m{\'a}nt",
title = "A novel approach for calculating correlation energy
based on the two-electron density matrix formalism",
journal = j-IJQC,
volume = "84",
number = "1",
pages = "32--38",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1304",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Jul 25 09:32:26 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/84002439/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/84002439/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=84002439&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Tokmachev:2001:PES,
author = "A. M. Tokmachev and A. L. Tchougr{\'e}eff",
title = "Potential energy surfaces in hybrid quantum
mechanical\slash molecular mechanical methods",
journal = j-IJQC,
volume = "84",
number = "1",
pages = "39--47",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1305",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Jul 25 09:32:26 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/84002440/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/84002440/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=84002440&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Boyukata:2001:DDN,
author = "M. B{\"o}y{\"u}kata and Z. B. G{\"u}ven{\c{c}} and B.
Jackson and J. Jellinek",
title = "Dynamics of the {D$_2$} + {Ni(100)} collision system:
{Analysis} of the reactive and inelastic channels",
journal = j-IJQC,
volume = "84",
number = "1",
pages = "48--57",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1306",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Jul 25 09:32:26 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/84002441/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/84002441/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=84002441&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Tielens:2001:HCP,
author = "Frederik Tielens and Paul Geerlings",
title = "{Henry} constants predicted using multipole expansion
for the interaction energies",
journal = j-IJQC,
volume = "84",
number = "1",
pages = "58--69",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1307",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Jul 25 09:32:26 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/84502270/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/84502270/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=84502270&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Velasco:2001:RET,
author = "A. M. Velasco and E. Bustos and I. Mart{\'\i}n and C.
Lav{\'\i}n",
title = "{Rydberg} electron transitions of the atmospherically
important molecule {N$_2$O}",
journal = j-IJQC,
volume = "84",
number = "1",
pages = "70--77",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1308",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Jul 25 09:32:26 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/84002442/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/84002442/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=84002442&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Valdes:2001:HLI,
author = "H. Vald{\'e}s and V. M. Ray{\'o}n and J. A. Sordo",
title = "High-level ab initio predictions of {CO$_2$ N$_2$ O}
structure",
journal = j-IJQC,
volume = "84",
number = "1",
pages = "78--85",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1309",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Jul 25 09:32:26 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/84002443/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/84002443/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=84002443&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Goller:2001:MSR,
author = "Andreas G{\"o}ller and E. Klemm and D. A. M. Egbe",
title = "Model systems for rod-like polyheteroarylethynylenes",
journal = j-IJQC,
volume = "84",
number = "1",
pages = "86--98",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1310",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Jul 25 09:32:26 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/84002444/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/84002444/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=84002444&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Tokmachev:2001:EHA,
author = "A. M. Tokmachev and A. L. Tchougr{\'e}eff and I. A.
Misurkin",
title = "Effective {Hamiltonian} approach to catalytic activity
of transition metal complexes",
journal = j-IJQC,
volume = "84",
number = "1",
pages = "99--109",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1311",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Jul 25 09:32:26 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/84002445/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/84002445/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=84002445&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Demuth:2001:AWM,
author = "Th. Demuth and L. Benco and J. Hafner and H.
Toulhoat",
title = "Adsorption of water in mordenite --- {An} ab initio
study",
journal = j-IJQC,
volume = "84",
number = "1",
pages = "110--116",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1312",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Jul 25 09:32:26 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/84002446/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/84002446/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=84002446&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Koziol:2001:NNM,
author = "J. Kozio{\l}",
title = "Neural network modeling of physical properties of
chemical compounds",
journal = j-IJQC,
volume = "84",
number = "1",
pages = "117--126",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1313",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Jul 25 09:32:26 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/84002447/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/84002447/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=84002447&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Largo:2001:TSC,
author = "Antonio Largo and Alvaro Cimas and Pilar Redondo and
Carmen Barrientos",
title = "Theoretical study of {C$_n$Cl}, {C$_n$Cl$^+$},
{C$_n$Cl$^-$} $ (n = 1 {\rm - -}7)$ clusters",
journal = j-IJQC,
volume = "84",
number = "1",
pages = "127--135",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1314",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Jul 25 09:32:26 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/84002448/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/84002448/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=84002448&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Laszlo:2001:TSF,
author = "Istv{\'a}n L{\'a}szl{\'o} and Andr{\'e} Rassat",
title = "Toroidal and spherical fullerene-like molecules with
only pentagonal and heptagonal faces",
journal = j-IJQC,
volume = "84",
number = "1",
pages = "136--139",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1315",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Jul 25 09:32:26 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/84002449/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/84002449/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=84002449&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Liebman:2001:DBP,
author = "Joel F. Liebman and Ivan {\v{C}}ernu{\v{s}}{\'a}k and
Andrea Mikov{\'a}",
title = "Dicoordinate boron and phosphorus. {HBCN$^-$} and
{HPCN$^-$} case study",
journal = j-IJQC,
volume = "84",
number = "1",
pages = "140--148",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1316",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Jul 25 09:32:26 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/84002450/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/84002450/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=84002450&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Parusel:2001:IAC,
author = "Andreas B. J. Parusel and Gottfried K{\"o}hler",
title = "Influence of the alkyl chain length on the
excited-state properties of 4-dialkyl-benzonitriles.
{A} theoretical {DFT\slash MRCI} study",
journal = j-IJQC,
volume = "84",
number = "2",
pages = "149--156",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1317",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Jul 25 09:32:27 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/84502327/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/84502327/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=84502327&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Pelikan:2001:ESP,
author = "P. Pelik{\'a}n and M. Ko{\v{s}}uth and S.
Biskupi{\v{c}} and J. Noga and M. Straka and A. Zajac
and P. Ba{\v{n}}ack{\'y}",
title = "Electron structure of polysilanes. {Are} these
polymers one-dimensional systems?",
journal = j-IJQC,
volume = "84",
number = "2",
pages = "157--168",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1318",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Jul 25 09:32:27 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/84502332/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/84502332/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=84502332&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Rodrigues:2001:MDP,
author = "Pedro C. R. Rodrigues and Fernando M. S. Silva
Fernandes",
title = "Molecular dynamics of phase transitions in clusters of
alkali halides",
journal = j-IJQC,
volume = "84",
number = "2",
pages = "169--180",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1319",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Jul 25 09:32:27 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/84502338/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/84502338/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=84502338&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Serrano-Andres:2001:TSS,
author = "Luis Serrano-Andr{\'e}s and Manuela Merch{\'a}n and
Antonio Carlos Borin and Jonna St{\aa}lring",
title = "Theoretical studies on the spectroscopy of the
7-azaindole monomer and dimer",
journal = j-IJQC,
volume = "84",
number = "2",
pages = "181--191",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1320",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Jul 25 09:32:27 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/84502339/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/84502339/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=84502339&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Takahashi:2001:IFO,
author = "Masae Takahashi and Tam{\'a}s Veszpr{\'e}mi and Mitsuo
Kira",
title = "Importance of frontier orbital interactions in
addition reaction of water to disilene",
journal = j-IJQC,
volume = "84",
number = "2",
pages = "192--197",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1321",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Jul 25 09:32:27 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/84502333/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/84502333/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=84502333&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Takahashi:2001:SEI,
author = "Masae Takahashi and Kenkichi Sakamoto and Mitsuo
Kira",
title = "Substituent effects on inversion motion of
4-silatriafulvene derivatives: {An} ab initio {MO}
study",
journal = j-IJQC,
volume = "84",
number = "2",
pages = "198--207",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1322",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Jul 25 09:32:27 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/84502328/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/84502328/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=84502328&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Boyukata:2001:SRN,
author = "M. B{\"o}y{\"u}kata and Z. B. G{\"u}ven{\c{c}} and S.
{\"O}z{\c{c}}elik and P. Durmus and J. Jellinek",
title = "Structure and reactivity of {Ni$_n$} $ (n = 7 {\rm -
-}14, 19)$ clusters",
journal = j-IJQC,
volume = "84",
number = "2",
pages = "208--215",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1323",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Jul 25 09:32:27 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/84502323/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/84502323/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=84502323&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Lazar:2001:EHM,
author = "Armand L{\'a}z{\'a}r and P{\'e}ter R. Surj{\'a}n and
Magnus Paulsson and Sven Stafstr{\"o}m",
title = "An effective hopping model for weakly interacting $
\pi $ systems: {Electronic} structure of stacked
polyaromatic hydrocarbons",
journal = j-IJQC,
volume = "84",
number = "2",
pages = "216--225",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1324",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Jul 25 09:32:27 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/84502340/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/84502340/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=84502340&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Ford:2001:ICS,
author = "Thomas A. Ford and Leslie Glasser",
title = "Ab initio calculations of the structural, energetic,
and vibrational properties of some hydrogen bonded and
{van der Waals} dimers. {Part} 4. {The} acetonitrile
dimer",
journal = j-IJQC,
volume = "84",
number = "2",
pages = "226--240",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1325",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Jul 25 09:32:27 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/84502334/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/84502334/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=84502334&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Arenas:2001:NIT,
author = "J. F. Arenas and J. I. Marcos and J. C. Otero and I.
L. Toc{\'o}n and J. Soto",
title = "Nitrenes as intermediates in the thermal decomposition
of aliphatic azides",
journal = j-IJQC,
volume = "84",
number = "2",
pages = "241--248",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1326",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Jul 25 09:32:27 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/84502329/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/84502329/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=84502329&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Bohr:2001:QMP,
author = "Jakob Bohr",
title = "Quantum mode phonon forces between chain molecules",
journal = j-IJQC,
volume = "84",
number = "2",
pages = "249--252",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1327",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Jul 25 09:32:27 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/84502324/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/84502324/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=84502324&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Gondos:2001:CCE,
author = "Gy. G{\"o}nd{\"o}s and I. P{\'a}link{\'o}",
title = "Combined computational and experimental investigations
on the diastereoselective hydrogenation of steroids by
chiral oxazaborolidine",
journal = j-IJQC,
volume = "84",
number = "2",
pages = "253--258",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1328",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Jul 25 09:32:27 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/84502341/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/84502341/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=84502341&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Janvier:2001:SSS,
author = "P. Janvier and J.-Y. {Le Questel} and B. Illien and S.
Suresh and E. Blart and J.-P. Quintard and F. Odobel",
title = "Semiempirical and spectroscopic study of a novel
porphyrin dyad",
journal = j-IJQC,
volume = "84",
number = "2",
pages = "259--263",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1329",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Jul 25 09:32:27 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/84502335/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/84502335/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=84502335&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Marino:2001:GPA,
author = "T. Marino and N. Russo and E. Tocci and M. Toscano",
title = "Gas-phase acidity of proline from density functional
computations",
journal = j-IJQC,
volume = "84",
number = "2",
pages = "264--268",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1330",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Jul 25 09:32:27 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/84502325/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/84502325/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=84502325&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Palinko:2001:SMP,
author = "I. P{\'a}link{\'o} and T. K{\"o}rtv{\'e}lyesi",
title = "Structural motifs in $ \alpha $-pyridyl- and $ \alpha
$-furylcinnamic acid assemblies --- {A} molecular
modeling study",
journal = j-IJQC,
volume = "84",
number = "2",
pages = "269--275",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1331",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Jul 25 09:32:27 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/84502330/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/84502330/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=84502330&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Varnai:2001:DFS,
author = "P{\'e}ter V{\'a}rnai and W. Graham Richards",
title = "A density functional study of the interconversion of
carbonyls and alcohols in solution: {Comparison} of
reaction mechanisms involving {NADPH}, histidine, and
tyrosine",
journal = j-IJQC,
volume = "84",
number = "2",
pages = "276--281",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1332",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Jul 25 09:32:27 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/84502336/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/84502336/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=84502336&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Nowak:2001:CSR,
author = "Gra{\.z}yna Nowak",
title = "Common-sense reasoning cast over {D-U} model in
simulation of chemical reactions",
journal = j-IJQC,
volume = "84",
number = "2",
pages = "282--289",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1333",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Jul 25 09:32:27 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/84502342/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/84502342/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=84502342&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Schay:2001:PML,
author = "Gusztav Schay and Rita Galantai and Monique Laberge
and Judit Fidy",
title = "Protein matrix local fluctuations and substrate
binding in {HRPC}: {A} proposed dynamic electrostatic
sampling method",
journal = j-IJQC,
volume = "84",
number = "2",
pages = "290--301",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1334",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Jul 25 09:32:27 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/84502326/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/84502326/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=84502326&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Grembecka:2001:QCA,
author = "J. Grembecka and W. A. Sokalski and P. Kafarski",
title = "Quantum chemical analysis of the interactions of
transition state analogs with leucine aminopeptidase",
journal = j-IJQC,
volume = "84",
number = "2",
pages = "302--310",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1335",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Jul 25 09:32:27 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/84502331/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/84502331/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=84502331&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2001:LPb,
author = "Anonymous",
title = "List of participants",
journal = j-IJQC,
volume = "84",
number = "2",
pages = "311--329",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1336",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Jul 25 09:32:27 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/84502337/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/84502337/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=84502337&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Carbo-Dorca:2001:TCA,
author = "R. Carb{\'o}-Dorca and J. Karwowski",
title = "Theoretical and computational aspects of extended wave
functions",
journal = j-IJQC,
volume = "84",
number = "3",
pages = "331--337",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1088",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Jul 25 09:32:28 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/83002309/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/83002309/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=83002309&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Yamaguchi:2001:TDD,
author = "Yoichi Yamaguchi and Yasunori Yokomichi and Shiyoshi
Yokoyama and Shinro Mashiko",
title = "Time-dependent density functional calculations of the
{Q}-like bands of phenylene-linked free-base and zinc
porphyrin dimers",
journal = j-IJQC,
volume = "84",
number = "3",
pages = "338--347",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1067",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Jul 25 09:32:28 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/84502346/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/84502346/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=84502346&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Ohta:2001:CQE,
author = "Y. Ohta and J. Maki and T. Yoshimoto and Y. Shigeta
and H. Nagao and K. Nishikawa",
title = "Calculation of quasiparticle energy of molecular
systems by the {GW} method",
journal = j-IJQC,
volume = "84",
number = "3",
pages = "348--353",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1076",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Jul 25 09:32:28 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/83002308/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/83002308/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=83002308&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Yoshimoto:2001:NBO,
author = "T. Yoshimoto and Y. Ohta and J. Maki and Y. Shigeta
and H. Nagao and K. Nishikawa",
title = "Non-{Born--Oppenheimer} density functional theory for
excited states by using {Green}'s function techniques",
journal = j-IJQC,
volume = "84",
number = "3",
pages = "354--362",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1078",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Jul 25 09:32:28 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/83002311/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/83002311/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=83002311&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Yin:2001:PPT,
author = "Hong-Ming Yin and Rui-Qin Zhang and Ben-Hui Yang and
Ke-Li Han and Guo-Zhong He",
title = "The properties and possible transformation path for
{C$_{12}$B$_{24}$N$_{24}$}",
journal = j-IJQC,
volume = "84",
number = "3",
pages = "363--368",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1074",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Jul 25 09:32:28 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/84502350/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/84502350/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=84502350&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Yamanaka:2001:GSO,
author = "S. Yamanaka and Y. Shigeta and Y. Ohta and D. Yamaki
and H. Nagao and K. Yamaguchi",
title = "Generalized spin orbital {GW} theory for
spin-frustrated and spin-degenerate systems",
journal = j-IJQC,
volume = "84",
number = "3",
pages = "369--374",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1077",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Jul 25 09:32:28 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/83002306/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/83002306/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=83002306&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Fartaria:2001:PBC,
author = "Rui P. S. Fartaria and Fernando M. S. Silva Fernandes
and Filomena F. M. Freitas and Pedro C. R. Rodrigues",
title = "Phase behavior of {C$_{60}$} by computer simulation
using ab-initio interaction potential",
journal = j-IJQC,
volume = "84",
number = "3",
pages = "375--387",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1081",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Jul 25 09:32:28 MDT 2001",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
note = "See erratum \cite{Fartaria:2002:EPB}.",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/83502023/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/83502023/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=83502023&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Arimoto:2001:SAC,
author = "Shigeru Arimoto and Mark Spivakovsky and Hiromu Ohno
and Peter Zizler and Keith F. Taylor and Tokio Yamabe
and Paul G. Mezey",
title = "Structural analysis of certain linear operators
representing chemical network systems via the existence
and uniqueness theorems of spectral resolution. {VI}",
journal = j-IJQC,
volume = "84",
number = "4",
pages = "389--400",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1075",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:34 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/84502938/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/84502938/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=84502938&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Nagao:2001:TSQ,
author = "Hidemi Nagao and Masayoshi Nakano and Kiyoshi
Nishikawa and Kizashi Yamaguchi",
title = "Theoretical study on quantum dynamics of {Bose} system
interacting with photon field",
journal = j-IJQC,
volume = "84",
number = "4",
pages = "401--408",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1090",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:34 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85004219/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/85004219/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85004219&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Stefanov:2001:MPC,
author = "V. E. Stefanov and A. A. Tulub",
title = "Migration of protons in a chain of tyrosine residues",
journal = j-IJQC,
volume = "84",
number = "4",
pages = "409--415",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1072",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:34 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/83002307/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/83002307/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=83002307&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{French:2001:QMD,
author = "Alfred D. French and Glenn P. Johnson and Anne-Marie
Kelterer and Michael K. Dowd and Christopher J.
Cramer",
title = "{QM\slash MM} distortion energies in di- and
oligosaccharides complexed with proteins",
journal = j-IJQC,
volume = "84",
number = "4",
pages = "416--425",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1111",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Apr 12 07:13:27 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
note = "See erratum \cite{French:2002:EQM}.",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85004547/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/85004547/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85004547&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{El-Taher:2001:ISR,
author = "S. El-Taher",
title = "Ab initio study of reactions of hydroxyl radicals with
chloro- and fluoro-substituted methanes",
journal = j-IJQC,
volume = "84",
number = "4",
pages = "426--440",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1082",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:34 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85005090/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/85005090/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85005090&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Rivail:2001:F,
author = "Jean-Louis Rivail",
title = "Foreword",
journal = j-IJQC,
volume = "84",
number = "5",
pages = "441--441",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1400",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:35 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85008759/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/85008759/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85008759&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2001:LPc,
author = "Anonymous",
title = "List of participants",
journal = j-IJQC,
volume = "84",
number = "5",
pages = "442--466",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1401",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:35 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85008760/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/85008760/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85008760&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Billing:2001:RSW,
author = "G. D. Billing",
title = "Reactive scattering within a time-dependent discrete
variable representation",
journal = j-IJQC,
volume = "84",
number = "5",
pages = "467--478",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1402",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:35 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/82003577/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/82003577/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=82003577&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Gross:2001:PSMa,
author = "A. Gross and K. V. Mikkelsen and W. R. Stockwell",
title = "A phase-space method for arbitrary bimolecular
gas-phase reactions: {Theoretical} description",
journal = j-IJQC,
volume = "84",
number = "5",
pages = "479--492",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1403",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:35 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/83502021/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/83502021/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=83502021&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Gross:2001:PSMb,
author = "A. Gross and K. V. Mikkelsen and W. R. Stockwell",
title = "A phase-space method for arbitrary bimolecular
gas-phase reactions: {Application} to the {CH$_3$
CHO+HO} and {CH$_3$ OOH+HO} reactions",
journal = j-IJQC,
volume = "84",
number = "5",
pages = "493--512",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1404",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:35 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/83502022/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/83502022/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=83502022&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Jensen:2001:ACP,
author = "Lasse Jensen and Per-Olof {\AA}strand and Kurt V.
Mikkelsen",
title = "An atomic capacitance-polarizability model for the
calculation of molecular dipole moments and
polarizabilities",
journal = j-IJQC,
volume = "84",
number = "5",
pages = "513--522",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1405",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:35 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/82003578/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/82003578/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=82003578&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Nagy:2001:MAD,
author = "Szilvia Nagy and J{\'a}nos Pipek",
title = "Multiresolution analysis of density operators,
electron density, and energy functionals",
journal = j-IJQC,
volume = "84",
number = "5",
pages = "523--529",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1406",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:35 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/82003579/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/82003579/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=82003579&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Nakano:2001:QPI,
author = "M. Nakano and K. Yamaguchi",
title = "Quantum-phase and information-entropy dynamics of
dimers interacting with a single-mode coherent field:
{The} difference between one- and two-exciton models",
journal = j-IJQC,
volume = "84",
number = "5",
pages = "530--545",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1407",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:35 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/84501973/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/84501973/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=84501973&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Yamaki:2001:GSO,
author = "D. Yamaki and Y. Shigeta and S. Yamanaka and H. Nagao
and K. Yamaguchi",
title = "Generalized spin orbital calculations of
spin-frustrated molecules",
journal = j-IJQC,
volume = "84",
number = "5",
pages = "546--551",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1408",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:35 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/84502939/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/84502939/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=84502939&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Lefebvre:2001:PRH,
author = "R. Lefebvre and B. Stern",
title = "Partial rates in the high-frequency regime of
intense-field photoionization of hydrogen",
journal = j-IJQC,
volume = "84",
number = "5",
pages = "552--558",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1409",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:35 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/84502594/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/84502594/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=84502594&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Chalmet:2001:QMC,
author = "S. Chalmet and D. Rinaldi and M. F. Ruiz-L{\'o}pez",
title = "A {QM/MM/continuum} model for computations in
solution: {Comparison} with {QM\slash MM} molecular
dynamics simulations",
journal = j-IJQC,
volume = "84",
number = "5",
pages = "559--564",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1410",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:35 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/84502593/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/84502593/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=84502593&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Curik:2001:CCS,
author = "R. Curik and F. A. Gianturco and N. Sanna",
title = "The close-coupling-single center-expansion {(CC-SCE)}
model for electron scattering from polyatomic targets",
journal = j-IJQC,
volume = "84",
number = "5",
pages = "565--579",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1411",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:35 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85004216/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/85004216/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85004216&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Safouhi:2001:RPA,
author = "Hassan Safouhi and Philip Hoggan",
title = "Recent progress in the accurate and rapid evaluation
of all {Coulomb} integrals over {Slater}-type
orbitals",
journal = j-IJQC,
volume = "84",
number = "5",
pages = "580--591",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1412",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:35 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85006929/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/85006929/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85006929&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Kitagawa:2001:IHD,
author = "Y. Kitagawa and T. Soda and Y. Shigeta and S. Yamanaka
and Y. Yoshioka and K. Yamaguchi",
title = "Improvement of the hybrid density functional method
from the viewpoint of effective exchange integrals",
journal = j-IJQC,
volume = "84",
number = "5",
pages = "592--600",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1413",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:35 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/82003605/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/82003605/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=82003605&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Shigeta:2001:ESC,
author = "Y. Shigeta and H. Nagao and K. Yamaguchi",
title = "Electronic structure calculation by {Monte Carlo}
diagonalization method",
journal = j-IJQC,
volume = "84",
number = "5",
pages = "601--606",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1414",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:35 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/82003609/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/82003609/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=82003609&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Andre:2001:LCM,
author = "Jean-Marie Andr{\'e} and Beno{\^\i}t Champagne and
Eric A. Perp{\`e}te and Maxime Guillaume",
title = "Linear, cyclic, and {M{\"o}bius} strip polyacenes:
{The} influence of the topology on the size-dependent
{HOMO-LUMO} energy gap",
journal = j-IJQC,
volume = "84",
number = "6",
pages = "607--616",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1415",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:35 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/82502288/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/82502288/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=82502288&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Bende:2001:BFD,
author = "A. Bende and {\'A}. Vib{\'o}k and G. J. Hal{\'a}sz and
S. Suhai",
title = "{BSSE}-free description of the formamide dimers",
journal = j-IJQC,
volume = "84",
number = "6",
pages = "617--622",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1416",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:35 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/82003606/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/82003606/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=82003606&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Bouhlel:2001:TIS,
author = "O. Bouhlel and M. Zina and S. Boughdiri and B.
Tangour",
title = "Theoretical ab initio study of {NO} and {CO}
depollution reaction catalyzed by copper",
journal = j-IJQC,
volume = "84",
number = "6",
pages = "623--629",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1417",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:35 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85008259/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/85008259/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85008259&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Galasso:2001:SMS,
author = "V. Galasso and F. Benedetti and D. Jones and A.
Modelli",
title = "A study of the molecular structure and spectroscopic
properties of polycyclic polyaza-compounds with
diamond-lattice conformations",
journal = j-IJQC,
volume = "84",
number = "6",
pages = "630--641",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1418",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:35 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/82502286/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/82502286/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=82502286&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Mishra:2001:CDF,
author = "Rama K. Mishra and Ying-Ting Lin and Shyi-Long Lee",
title = "{C}$_{28}$ {(D$_2$)}: {Fullerene} growth mechanism",
journal = j-IJQC,
volume = "84",
number = "6",
pages = "642--648",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1419",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:35 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85008258/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/85008258/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85008258&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Nakano:2001:TON,
author = "M. Nakano and H. Fujita and M. Takahata and S.
Kiribayashi and K. Yamaguchi",
title = "Third-order nonlinear optical properties of dendritic
molecular aggregates: {Effects} of fractal
architecture",
journal = j-IJQC,
volume = "84",
number = "6",
pages = "649--659",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1420",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:35 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85008257/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/85008257/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85008257&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Redondo:2001:TSA,
author = "Pilar Redondo and Antonio Largo and Flor Garc{\'\i}a
and Carmen Barrientos",
title = "Theoretical study of {AlC$_3^+$}",
journal = j-IJQC,
volume = "84",
number = "6",
pages = "660--669",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1421",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:35 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85008256/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/85008256/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85008256&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Yamanaka:2001:NSD,
author = "S. Yamanaka and D. Yamaki and Y. Shigeta and H. Nagao
and K. Yamaguchi",
title = "Noncollinear spin density functional theory for
spin-frustrated and spin-degenerate systems",
journal = j-IJQC,
volume = "84",
number = "6",
pages = "670--676",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1422",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:35 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/84502394/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/84502394/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=84502394&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Zhanpeisov:2001:SCR,
author = "Nurbosyn U. Zhanpeisov and Shinya Higashimoto and
Masakazu Anpo",
title = "Selective catalytic reduction of nitric oxide with
ammonia: {A} theoretical ab initio study",
journal = j-IJQC,
volume = "84",
number = "6",
pages = "677--685",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1423",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:35 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/84002452/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/84002452/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=84002452&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Nagao:2001:TSD,
author = "Hidemi Nagao and Yasuhito Ohta and Takashi Yoshimoto
and Hiroaki Saito and Jun Maki and Hiroyuki Kawabe and
Koji Ohta and Kiyoshi Nishikawa",
title = "Theoretical study on dependence of hyperpolarizability
of one-dimensional ring system on the delocalization
transition",
journal = j-IJQC,
volume = "84",
number = "6",
pages = "686--693",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1424",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:35 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/84502392/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/84502392/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=84502392&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Lavin:2001:SPN,
author = "C. Lav{\'\i}n and A. M. Velasco and I. Mart{\'\i}n",
title = "Spectral properties of neutral selenium and tellurium.
{A} relativistic treatment",
journal = j-IJQC,
volume = "84",
number = "6",
pages = "694--704",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1425",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:35 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/82502287/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/82502287/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=82502287&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Almeida:2001:TSM,
author = "A. L. Almeida and J. B. L. Martins and E. Longo and N.
C. Furtado and C. A. Taft and J. R. Sambrano and W. A.
{Lester, Jr.}",
title = "Theoretical study of {MgO(001)} surfaces: {Pure},
doped with {Fe}, {Ca}, and {Al}, and with and without
adsorbed water",
journal = j-IJQC,
volume = "84",
number = "6",
pages = "705--713",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1426",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:35 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/82003607/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/82003607/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=82003607&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Bonacic-Koutecky:2001:TEU,
author = "V. Bona{\v{c}}i{\'c}-Kouteck{\'y} and Michael Hartmann
and Ji{\v{r}}{\'\i} Pittner and Huub van Dam",
title = "Theoretical exploration of ultrafast spectroscopy of
small clusters",
journal = j-IJQC,
volume = "84",
number = "6",
pages = "714--739",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1427",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:35 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/84502391/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/84502391/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=84502391&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Alagona:2001:RMB,
author = "Giuliano Alagona and Caterina Ghio",
title = "Reaction mechanisms between methylamine and a few
{Schiff} bases: {Ab} initio potential energy surfaces
of a catalytic step in semicarbazide sensitive amino
oxidases {(SSAO)}",
journal = j-IJQC,
volume = "84",
number = "6",
pages = "740--749",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1428",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:35 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/82003608/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/82003608/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=82003608&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Sivanesan:2001:SED,
author = "D. Sivanesan and V. Subramanian and B. U. Nair",
title = "Solvent effect on {DNA} base stacked dimers: {An}
isodensity polarizable continuum model approach",
journal = j-IJQC,
volume = "84",
number = "6",
pages = "750--758",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1429",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:35 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/84502389/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/84502389/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=84502389&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Panin:2001:ASR,
author = "A. I. Panin",
title = "Approximate solution of the representability problem",
journal = j-IJQC,
volume = "85",
number = "1",
pages = "1--17",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1094",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:35 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85004198/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/85004198/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85004198&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Pyykko:2001:NNS,
author = "Pekka Pyykk{\"o}",
title = "A note on nodal structures, partial screening, and
periodic trends among alkali metals and alkaline
earths",
journal = j-IJQC,
volume = "85",
number = "1",
pages = "18--21",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1096",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:35 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85009056/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/85009056/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85009056&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Michelini:2001:DFS,
author = "M. C. Michelini and R. Pis Diez and A. H. Jubert",
title = "Density functional study of small {Ni$_n$} clusters,
with $ n = 2 - 6, 8$, using the generalized gradient
approximation",
journal = j-IJQC,
volume = "85",
number = "1",
pages = "22--33",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1080",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:35 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/83002310/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/83002310/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=83002310&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Isobe:2001:ETC,
author = "H. Isobe and T. Soda and Y. Kitagawa and Y. Takano and
T. Kawakami and Y. Yoshioka and K. Yamaguchi",
title = "{EHF} theory of chemical reactions {V}. {Nature} of
manganese-oxygen bonds by hybrid density functional
theory {(DFT)} and coupled-cluster {(CC)} methods",
journal = j-IJQC,
volume = "85",
number = "1",
pages = "34--43",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1099",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:35 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85004196/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/85004196/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85004196&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Sambrano:2001:TAT,
author = "J. R. Sambrano and J. B. L. Martins and J. Andres and
Elson Longo",
title = "Theoretical analysis on {TiO$_2$ (110)}\slash {V}
surface",
journal = j-IJQC,
volume = "85",
number = "1",
pages = "44--51",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1098",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:35 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85004197/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/85004197/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85004197&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Havenith:2001:MAS,
author = "Remco W. A. Havenith and Joop H. van Lenthe and
Leonardus W. Jenneskens",
title = "{M{\"o}bius} aromaticity in small [$n$] {\em
trans\/}-annulenes?",
journal = j-IJQC,
volume = "85",
number = "1",
pages = "52--60",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1089",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:35 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/84502595/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/84502595/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=84502595&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2001:E,
author = "Anonymous",
title = "Erratum",
journal = j-IJQC,
volume = "85",
number = "1",
pages = "61--61",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.2000",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:35 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85510914/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/85510914/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85510914&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Bochicchio:2001:EIT,
author = "Roberto C. Bochicchio and Diego R. Alcoba",
title = "On equilibrium intensive thermodynamic properties of
composed $p$-particles in many-body systems",
journal = j-IJQC,
volume = "85",
number = "2",
pages = "63--71",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1091",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:35 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
note = "See erratum \cite{Bochicchio:2002:EEI}.",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85510642/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/85510642/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85510642&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Hagelberg:2001:PDH,
author = "F. Hagelberg",
title = "Pseudorotational dynamics of {H$_3^+$} and
{Li$_3^+$}",
journal = j-IJQC,
volume = "85",
number = "2",
pages = "72--84",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1056",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:35 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85011547/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/85011547/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85011547&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Fejes:2001:ISU,
author = "Istv{\'a}n Fejes and Ferenc Billes",
title = "Investigation of the structural units of germanium
sulfide and selenide by quantum chemical methods",
journal = j-IJQC,
volume = "85",
number = "2",
pages = "85--91",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1097",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:35 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85004526/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/85004526/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85004526&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Feng:2001:TSC,
author = "Shengyu Feng and Dacheng Feng",
title = "Theoretical studies of cyclopropylsilylenes: {The}
structures and stability of cyclopropylsilylene {C$_3$
H$_5$ SiH}",
journal = j-IJQC,
volume = "85",
number = "2",
pages = "92--99",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1068",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:35 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85011808/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/85011808/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85011808&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Barea:2001:ULB,
author = "Guada Barea and Feliu Maseras and Agust{\'\i}
Lled{\'o}s",
title = "Unexpectedly large basis set effects on the binding of
{O$_2$} to heme complexes",
journal = j-IJQC,
volume = "85",
number = "2",
pages = "100--108",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1095",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:35 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85008794/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/85008794/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85008794&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Tokmachev:2001:IPW,
author = "A. M. Tokmachev and A. L. Tchougr{\'e}eff and I. A.
Misurkin",
title = "Ionization potentials within semiempirical
antisymmetrized product of strictly localized geminals
approach",
journal = j-IJQC,
volume = "85",
number = "3",
pages = "109--117",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1060",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:36 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85011802/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/85011802/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85011802&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Bendazzoli:2001:COE,
author = "Gian Luigi Bendazzoli and Stefano Evangelisti and
Thierry Leininger",
title = "Convergence of the orbital expansion in a correlated
system: {A} test study on positronium",
journal = j-IJQC,
volume = "85",
number = "3",
pages = "118--126",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1108",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:36 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85510866/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/85510866/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85510866&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Chen:2001:TSR,
author = "Xian-Yang Chen and Cheng-Xue Zhao and Yin Ping and
Guan-Zhi Ju",
title = "Theoretical study of reactions between {MH (M $=$ B,
Al)} and the {H$_2$S} molecule",
journal = j-IJQC,
volume = "85",
number = "3",
pages = "127--135",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1180",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:36 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85511290/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/85511290/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85511290&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Hara:2001:CTR,
author = "Toshiki Hara and Susumu Narita and Sukeyuki Kumei and
Tai-ichi Shibuya",
title = "Complete {TDA} and {RPA Calculations} on the
{Electronic Transitions} of {Fullerene-C$_{60}$} in the
{CNDO/S} and {INDO/S Approximations}",
journal = j-IJQC,
volume = "85",
number = "3",
pages = "136--161",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.6000",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:36 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/88011599/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/88011599/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=88011599&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Lacaze-Dufour:2001:DFS,
author = "Corinne Lacaze-Dufour and Tzonka Mineva and Nino
Russo",
title = "Density functional study of the structural,
electronic, and magnetic properties of neutral and
charged rhodium clusters up to tetramer",
journal = j-IJQC,
volume = "85",
number = "3",
pages = "162--170",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1083",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:36 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85510947/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/85510947/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85510947&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Ohrn:2001:Ia,
author = "N. Y. {\"O}hrn and J. R. Sabin",
title = "Introduction",
journal = j-IJQC,
volume = "85",
number = "4--5",
pages = "171--171",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10021",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:07:49 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Oct 2001",
}
@Article{Anonymous:2001:LPd,
author = "Anonymous",
title = "List of participants",
journal = j-IJQC,
volume = "85",
number = "4--5",
pages = "172--195",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1551",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:07:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Oct 2001",
}
@Article{Coleman:2001:RDM,
author = "A. John Coleman",
title = "Reduced density matrices --- {Then} and now",
journal = j-IJQC,
volume = "85",
number = "4--5",
pages = "196--203",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1537",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:07:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Aug 2001",
}
@Article{Yamaki:2001:ADT,
author = "D. Yamaki and H. Nagao and K. Yamaguchi",
title = "Analysis of difference two-electron density matrix
between two states of magnetic molecules",
journal = j-IJQC,
volume = "85",
number = "4--5",
pages = "204--213",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10014",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:07:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Sep 2001",
}
@Article{Valdemoro:2001:IBH,
author = "C. Valdemoro and D. R. Alcoba and L. M. Tel and E.
P{\'e}rez-Romero",
title = "Imposing bounds on the high-order reduced density
matrices elements",
journal = j-IJQC,
volume = "85",
number = "4--5",
pages = "214--224",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1517",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:07:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Aug 2001",
}
@Article{Tommasini:2001:EDM,
author = "M. Tommasini and V. Chernyak and S. Mukamel",
title = "Electronic density-matrix algorithm for nonadiabatic
couplings in molecular dynamics simulations",
journal = j-IJQC,
volume = "85",
number = "4--5",
pages = "225--238",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1528",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:07:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "9 Aug 2001",
}
@Article{Morales-Guzman:2001:HFQ,
author = "J. D. Morales-Guzm{\'a}n and J. Morales and J. J.
Pe{\~n}a",
title = "{Hamiltonian} factorization on the quantum phase
space",
journal = j-IJQC,
volume = "85",
number = "4--5",
pages = "239--243",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1521",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:07:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Jul 2001",
}
@Article{Pena:2001:SQP,
author = "J. J. Pe{\~n}a and G. Ovando and D. Morales-Guzm{\'a}n
and J. Morales",
title = "Solvable quartic potentials and their isospectral
partners",
journal = j-IJQC,
volume = "85",
number = "4--5",
pages = "244--250",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10042",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:07:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Oct 2001",
}
@Article{Winkler:2001:OPG,
author = "Peter Winkler and Song-Tao Dai",
title = "The one-particle {Green} function --- revisited",
journal = j-IJQC,
volume = "85",
number = "4--5",
pages = "251--257",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1529",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:07:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Oct 2001",
}
@Article{Thakkar:2001:FLC,
author = "Ajit J. Thakkar and Bhawani S. Sharma",
title = "A fresh look at the computation of spherically
averaged electron momentum densities for wave functions
built from {Gaussian}-type functions",
journal = j-IJQC,
volume = "85",
number = "4--5",
pages = "258--262",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1520",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:07:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Jul 2001",
}
@Article{Brook:2001:SHF,
author = "R. Glenn Brook and Paul E. Oppenheimer and Charles A.
Weatherford and Ioana Banicescu and Jianping Zhu",
title = "Solving the hydrodynamic formulation of quantum
mechanics: {A} parallel {MLS} method",
journal = j-IJQC,
volume = "85",
number = "4--5",
pages = "263--271",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1509",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:07:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Oct 2001",
}
@Article{Ohsaku:2001:QSM,
author = "Tadafumi Ohsaku and Kizashi Yamaguchi",
title = "{QED}-{SCF}, {MCSCF}, and coupled-cluster methods in
quantum chemistry",
journal = j-IJQC,
volume = "85",
number = "4--5",
pages = "272--280",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10017",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:07:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Oct 2001",
}
@Article{Gdanitz:2001:NVM,
author = "Robert J. Gdanitz",
title = "A new version of the multireference averaged
coupled-pair functional {(MR-ACPF-2)}",
journal = j-IJQC,
volume = "85",
number = "4--5",
pages = "281--300",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10019",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:07:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Oct 2001",
}
@Article{Fuks:2001:VIC,
author = "David Fuks and Simon Dorfman",
title = "Vacancy interactions in cluster expansion formalism",
journal = j-IJQC,
volume = "85",
number = "4--5",
pages = "301--306",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1532",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:07:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 Sep 2001",
}
@Article{Shi:2001:QCL,
author = "Qicun Shi and Sabre Kais",
title = "Quantum criticality at the large-dimensional limit:
{Three}-body {Coulomb} systems",
journal = j-IJQC,
volume = "85",
number = "4--5",
pages = "307--314",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1542",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:07:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Sep 2001",
}
@Article{Baer:2001:QIN,
author = "Michael Baer and Alexander M. Mebel",
title = "Quantization of the ab initio nonadiabatic coupling
matrix: {The C$_2$H} molecule as a case study",
journal = j-IJQC,
volume = "85",
number = "4--5",
pages = "315--326",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1534",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:07:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Aug 2001",
}
@Article{Klein:2001:MMR,
author = "D. J. Klein and N. H. March",
title = "Molecular magnetism via resonating valence bonds for
conjugated radicals and selected transition metal
complexes",
journal = j-IJQC,
volume = "85",
number = "4--5",
pages = "327--344",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1544",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:07:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Oct 2001",
}
@Article{Martin:2001:PPN,
author = "I. Mart{\'\i}n and A. M. Velasco and C. Lav{\'\i}n and
E. Olalla and E. Bustos",
title = "Photoabsorption processes in nitrous oxide and
formaldehyde",
journal = j-IJQC,
volume = "85",
number = "4--5",
pages = "345--353",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1510",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:07:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Aug 2001",
}
@Article{Fuks:2001:SMD,
author = "David Fuks and Simon Dorfman and Kleber C. Mundim and
Donald E. Ellis",
title = "Stochastic molecular dynamics in simulations of
metalloid impurities in metals",
journal = j-IJQC,
volume = "85",
number = "4--5",
pages = "354--367",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1533",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:07:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Aug 2001",
}
@Article{Aquilanti:2001:TEN,
author = "V. Aquilanti and S. Cavalli and D. {De Fazio} and A.
Volpi",
title = "Theory of electronically nonadiabatic reactions:
{Rotational}, {Coriolis}, spin--orbit couplings and the
hyperquantization algorithm",
journal = j-IJQC,
volume = "85",
number = "4--5",
pages = "368--381",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1527",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:07:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Aug 2001",
}
@Article{Saha:2001:RIO,
author = "Bidhan C. Saha and Anil Kumar",
title = "Role of initial orbital alignment in {H$^+$ + K($ 4
p$)} collisions at low energies",
journal = j-IJQC,
volume = "85",
number = "4--5",
pages = "382--391",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1536",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:07:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Oct 2001",
}
@Article{Larsson:2001:PSW,
author = "B. Larsson and T. Levitina and E. J. Br{\"a}ndas",
title = "On prolate spheroidal wave functions for signal
processing",
journal = j-IJQC,
volume = "85",
number = "4--5",
pages = "392--397",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1515",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:07:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Aug 2001",
}
@Article{Potz:2001:QCC,
author = "Walter P{\"o}tz",
title = "Quantum coherent control of {Coulomb} enhancement by
two-color pulseshaping",
journal = j-IJQC,
volume = "85",
number = "4--5",
pages = "398--404",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1514",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:07:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Jul 2001",
}
@Article{Nesbet:2001:CIE,
author = "R. K. Nesbet",
title = "Can an independent-electron model be exact for an
{N}-electron system?",
journal = j-IJQC,
volume = "85",
number = "4--5",
pages = "405--410",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1541",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:07:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Oct 2001",
}
@Article{Shigeta:2001:EPC,
author = "Y. Shigeta and A. M. Ferreira and V. G. Zakrzewski and
J. V. Ortiz",
title = "Electron propagator calculations with {Kohn--Sham}
reference states",
journal = j-IJQC,
volume = "85",
number = "4--5",
pages = "411--420",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1543",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:07:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Aug 2001",
}
@Article{Yamanaka:2001:GSD,
author = "S. Yamanaka and D. Yamaki and S. Kiribayashi and K.
Yamaguchi",
title = "Generalized spin density functional theory for
noncollinear molecular magnetism {II} --- {Influence}
of gradient correction and self-interaction
correction",
journal = j-IJQC,
volume = "85",
number = "4--5",
pages = "421--431",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1507",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:07:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 Sep 2001",
}
@Article{Katriel:2001:SDD,
author = "Jacob Katriel and Federico Zahariev and Kieron Burke",
title = "Symmetry and degeneracy in density functional theory",
journal = j-IJQC,
volume = "85",
number = "4--5",
pages = "432--435",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1526",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:07:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Aug 2001",
}
@Article{Slamet:2001:QDF,
author = "Marlina Slamet and Viraht Sahni",
title = "Quantal density functional theory of excited states:
{Application} to an exactly solvable model",
journal = j-IJQC,
volume = "85",
number = "4--5",
pages = "436--448",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1519",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:07:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Aug 2001",
}
@Article{deBoeij:2001:REO,
author = "P. L. de Boeij and F. Kootstra and J. G. Snijders",
title = "Relativistic effects in the optical response of {HgSe}
by time-dependent density functionals theory",
journal = j-IJQC,
volume = "85",
number = "4--5",
pages = "449--454",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1516",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:07:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Sep 2001",
}
@Article{Porter:2001:AEL,
author = "L. E. Porter",
title = "Anomalous energy losses for light projectiles
traversing a polyvinylformyl resin",
journal = j-IJQC,
volume = "85",
number = "4--5",
pages = "455--462",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1530",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:07:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Aug 2001",
}
@Article{Quinet:2001:SFG,
author = "Olivier Quinet and Beno{\^\i}t Champagne",
title = "Sum-frequency generation first hyperpolarizability
from time-dependent {Hartree--Fock} method",
journal = j-IJQC,
volume = "85",
number = "4--5",
pages = "463--468",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1504",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:07:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Sep 2001",
}
@Article{Stavrev:2001:TSE,
author = "K. K. Stavrev and S. Urahata and T. Herz and J. Han
and D. Coucouvanis",
title = "Theoretical study on the electronic structure and
properties of synthetic {MoFe$_3$S$_3$} compounds",
journal = j-IJQC,
volume = "85",
number = "4--5",
pages = "469--474",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1538",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:07:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Aug 2001",
}
@Article{Giuffreda:2001:TSV,
author = "M. G. Giuffreda and M. S. Deleuze and J.-P.
Fran{\c{c}}ois and A. B. Trofimov",
title = "Theoretical study of the vertical electron excitation
of linear carbon clusters {C$_3$}, {C$_5$}, and
{C$_7$}",
journal = j-IJQC,
volume = "85",
number = "4--5",
pages = "475--491",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1512",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:07:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Sep 2001",
}
@Article{Johnson:2001:MPS,
author = "William T. G. Johnson and Michael B. Sullivan and
Christopher J. Cramer",
title = "meta and para substitution effects on the electronic
state energies and ring-expansion reactivities of
phenylnitrenes",
journal = j-IJQC,
volume = "85",
number = "4--5",
pages = "492--508",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1518",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:07:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Oct 2001",
}
@Article{Boudreaux:2001:SMC,
author = "Edward A. Boudreaux and Eric Baxter",
title = "{SCMEH--MO} calculations on {Cr$_2$} and {Mo$_2$}
molecules",
journal = j-IJQC,
volume = "85",
number = "4--5",
pages = "509--513",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1539",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:07:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Oct 2001",
}
@Article{Atticks:2001:TCO,
author = "Karissa Atticks and Robert K. Bohn and H. Harvey
Michels",
title = "Three conformers observed and characterized in
1-hexyne",
journal = j-IJQC,
volume = "85",
number = "4--5",
pages = "514--519",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1531",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:07:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 Jul 2001",
}
@Article{Shillady:2001:ECS,
author = "Donald D. Shillady and John Craig and Sarah Rutan",
title = "Explicitly correlated {SCF} study of small hydrides",
journal = j-IJQC,
volume = "85",
number = "4--5",
pages = "520--528",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1511",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:07:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Oct 2001",
}
@Article{deAlencastro:2001:SIS,
author = "Ricardo {Bicca de Alencastro} and Joaquim Delphino {Da
Motta Neto}",
title = "Semiempirical {INDO/S} study on the solvatochromism of
merocyanine dyes",
journal = j-IJQC,
volume = "85",
number = "4--5",
pages = "529--538",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10013",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:07:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 Sep 2001",
}
@Article{Jacquemin:2001:LRE,
author = "Denis Jacquemin and Beno{\^\i}t Champagne",
title = "Long-range effects in optimizing the geometry of
stereoregular {polymers} --- {IV}: {Explicit}
determination of the helical angle",
journal = j-IJQC,
volume = "85",
number = "4--5",
pages = "539--545",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1503",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:07:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 Jul 2001",
}
@Article{Cruz:2001:RPD,
author = "J. Cruz and L. M. R. Mart{\'\i}nez-Aguilera and R.
Salcedo and M. Castro",
title = "Reactivity properties of derivatives of 2-imidazoline:
an ab initio {DFT} study",
journal = j-IJQC,
volume = "85",
number = "4--5",
pages = "546--556",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10018",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:07:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Sep 2001",
}
@Article{Kwasniewski:2001:TEU,
author = "S. P. Kwasniewski and J. P. Fran{\c{c}}ois and M. S.
Deleuze",
title = "Temperature effects on the {UV--Vis} electronic
spectrum of {\em trans\/}-stilbene",
journal = j-IJQC,
volume = "85",
number = "4--5",
pages = "557--568",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10016",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:07:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 Sep 2001",
}
@Article{Gross:2001:SEP,
author = "Kevin C. Gross and Paul G. Seybold",
title = "Substituent effects on the physical properties and
{pK$_a$} of phenol",
journal = j-IJQC,
volume = "85",
number = "4--5",
pages = "569--579",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1525",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:07:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Aug 2001",
}
@Article{Mainardi:2001:SSB,
author = "Daniela S. Mainardi and Perla B. Balbuena",
title = "Surface segregation in bimetallic nanoclusters:
{Geometric} and thermodynamic effects",
journal = j-IJQC,
volume = "85",
number = "4--5",
pages = "580--591",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1524",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:07:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Aug 2001",
}
@Article{Bader:2001:PAC,
author = "Richard F. W. Bader and Ch{\'e}rif F. Matta",
title = "Properties of atoms in crystals: {Dielectric}
polarization",
journal = j-IJQC,
volume = "85",
number = "4--5",
pages = "592--607",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1540",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:07:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Aug 2001",
}
@Article{Nagao:2001:TSF,
author = "Hidemi Nagao and Yasutaka Kitagawa and Takashi
Kawakami and Takashi Yoshimoto and Hiroaki Saito and
Kizashi Yamaguchi",
title = "Theoretical studies on field-induced superconductivity
in molecular crystals",
journal = j-IJQC,
volume = "85",
number = "4--5",
pages = "608--618",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1505",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:07:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Jul 2001",
}
@Article{Kawakami:2001:PMM,
author = "Takashi Kawakami and Yasutaka Kitagawa and Fumitake
Matsuoka and Yoshifumi Yamashita and Hiroshi Isobe and
Hidemi Nagao and Kizashi Yamaguchi",
title = "Possibilities of molecular magnetic metals and high
{T$_c$} superconductors in field effect transistor
configurations",
journal = j-IJQC,
volume = "85",
number = "4--5",
pages = "619--635",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1506",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 16:07:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Oct 2001",
}
@Article{Ohrn:2001:Ib,
author = "N. Y. {\"O}hrn and J. R. Sabin",
title = "Introduction",
journal = j-IJQC,
volume = "85",
number = "6",
pages = "637--637",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10064",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:36 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85515913/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/85515913/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85515913&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2001:LPe,
author = "Anonymous",
title = "List of participants",
journal = j-IJQC,
volume = "85",
number = "6",
pages = "638--661",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10065",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:36 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85515912/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/85515912/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85515912&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Molnar:2001:TAI,
author = "Stephen P. Molnar and James W. King",
title = "Theory and applications of the integrated molecular
transform and the normalized molecular moment structure
descriptors: {QSAR} and {QSPR} paradigms",
journal = j-IJQC,
volume = "85",
number = "6",
pages = "662--675",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1702",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:36 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85010144/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/85010144/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85010144&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Politzer:2001:MSE,
author = "Peter Politzer and Jane S. Murray and Zenaida
Peralta-Inga",
title = "Molecular surface electrostatic potentials in relation
to noncovalent interactions in biological systems",
journal = j-IJQC,
volume = "85",
number = "6",
pages = "676--684",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1706",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:36 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85006601/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/85006601/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85006601&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Chateauneuf:2001:CSE,
author = "Ginger M. Chateauneuf and Richard E. Brown and Bette
Jo Brown",
title = "Computational studies of electron-transfer processes
in old yellow enzyme",
journal = j-IJQC,
volume = "85",
number = "6",
pages = "685--692",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1118",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:36 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85513172/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/85513172/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85513172&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Alexandrov:2001:CPS,
author = "Vadim Alexandrov and Mark Gerstein",
title = "Calculating populations of subcellular compartments
using density matrix formalism",
journal = j-IJQC,
volume = "85",
number = "6",
pages = "693--696",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1704",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:36 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85008594/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/85008594/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85008594&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Chun:2001:TMS,
author = "Paul W. Chun",
title = "Thermodynamic molecular switch in sequence-specific
hydrophobic interactions",
journal = j-IJQC,
volume = "85",
number = "6",
pages = "697--712",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10015",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:36 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85513207/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/85513207/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85513207&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Guimaraes:2001:ERF,
author = "Cristiano Ruch Werneck Guimar{\~a}es and Ricardo Bicca
de Alencastro",
title = "Evaluating the relative free energy of hydration of
new thrombin inhibitor candidates using the finite
difference thermodynamic integration {(FDTI)} method",
journal = j-IJQC,
volume = "85",
number = "6",
pages = "713--726",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1701",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:36 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85008800/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/85008800/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85008800&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Liptak:2001:EDT,
author = "Matthew D. Liptak and George C. Shields",
title = "Experimentation with different thermodynamic cycles
used for {$ p K_a $} calculations on carboxylic acids
using complete basis set and {Gaussian}-$n$ models
combined with {CPCM} continuum solvation methods",
journal = j-IJQC,
volume = "85",
number = "6",
pages = "727--741",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1703",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:36 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85512108/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/85512108/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85512108&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2002:PPI,
author = "Anonymous",
title = "Preface: Proceedings of the international conference
on {``Electronic Structure: Predictions and
Applications''}",
journal = j-IJQC,
volume = "86",
number = "1",
pages = "1--1",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10072",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:36 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/86511424/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/86511424/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=86511424&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2002:LPa,
author = "Anonymous",
title = "List of participants",
journal = j-IJQC,
volume = "86",
number = "1",
pages = "2--9",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10071",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:36 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/86510680/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/86510680/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=86510680&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Lopez:2002:TSH,
author = "Xabier Lopez and Darrin M. York and Annick Dejaegere
and Martin Karplus",
title = "Theoretical studies on the hydrolysis of phosphate
diesters in the gas phase, solution, and {RNase A}",
journal = j-IJQC,
volume = "86",
number = "1",
pages = "10--26",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1601",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:36 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85008605/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/85008605/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85008605&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Puente:2002:WLD,
author = "Antonio Puente and Lloren{\c{c}} Serra",
title = "{Wigner} localization and dynamics in two-electron
semiconductor rings",
journal = j-IJQC,
volume = "86",
number = "1",
pages = "27--34",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1607",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:36 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85008604/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/85008604/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85008604&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Apell:2002:SDM,
author = "S. Peter Apell and John R. Sabin and S. B. Trickey and
J. Oddershede",
title = "Shape-dependent molecular polarizabilities",
journal = j-IJQC,
volume = "86",
number = "1",
pages = "35--39",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1616",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:36 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85011945/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/85011945/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85011945&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Valderrama:2002:REE,
author = "E. Valderrama and J. M. Ugalde",
title = "Role of electron-electron coalescence density in
density functional theory",
journal = j-IJQC,
volume = "86",
number = "1",
pages = "40--45",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1618",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:36 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85514353/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/85514353/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85514353&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Errea:2002:SMO,
author = "L. F. Errea and A. Mac{\'\i}as and L. M{\'e}ndez and
A. Riera and B. Pons and I. Sevila",
title = "Study of molecular orbitals in momentum space",
journal = j-IJQC,
volume = "86",
number = "1",
pages = "46--58",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1622",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:36 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85514352/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/85514352/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85514352&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Martin:2002:TSR,
author = "I. Mart{\'\i}n and A. M. Velasco and C. Lav{\'\i}n",
title = "Theoretical study of the {Rydberg} spectra of
chemically relevant isovalent radicals",
journal = j-IJQC,
volume = "86",
number = "1",
pages = "59--66",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1604",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:36 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/86511423/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/86511423/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=86511423&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Gonzalez-Moa:2002:ASP,
author = "Mar{\'\i}a J. Gonz{\'a}lez-Moa and Carmen Ter{\'a}n
and Ricardo A. Mosquera",
title = "{AIM} study of pyrimidyl carbocyclic analogues of
nucleosides based on cyclopentene rings",
journal = j-IJQC,
volume = "86",
number = "1",
pages = "67--78",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1606",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:36 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85011559/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/85011559/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85011559&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Hernandez:2002:ICQ,
author = "Mar{\'\i}a Luz Hern{\'a}ndez and Jos{\'e} Mar{\'\i}a
Alvari{\~n}o and Antonio Lagan{\`a} and Marzio Rosi and
Antonio Sgamellotti",
title = "Ab initio calculation and quasi-classical dynamics
study of the two lowest potential energy surfaces of
the {O($^1 D$) + HBr} system",
journal = j-IJQC,
volume = "86",
number = "1",
pages = "79--89",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1608",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:36 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/86510682/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/86510682/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=86510682&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Schonherr:2002:SQC,
author = "T. Sch{\"o}nherr and R. Linder and U. Rosellen and V.
Schmid",
title = "Spectroscopic and quantum chemical study on electronic
and geometric properties of free and embedded dithizone
molecules",
journal = j-IJQC,
volume = "86",
number = "1",
pages = "90--99",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1609",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:36 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85008596/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/85008596/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85008596&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Carvajal:2002:LED,
author = "Angels Carvajal and Xiang-Yang Liu and Pere Alemany
and Juan J. Novoa and Santiago Alvarez",
title = "Ligand effects and dimer formation in dicoordinated
{copper(I)} complexes",
journal = j-IJQC,
volume = "86",
number = "1",
pages = "100--105",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1610",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:36 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85008815/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/85008815/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85008815&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Ruiz:2002:MVC,
author = "L. F. Ruiz and P. A. Hervieux and J. Hanssen and M. F.
Politis and F. Mart{\'\i}n",
title = "Molecular view of charge exchange in ion-{C$_{60}$}
collisions",
journal = j-IJQC,
volume = "86",
number = "1",
pages = "106--113",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1611",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:36 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85008595/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/85008595/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85008595&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Barrientos:2002:IPM,
author = "Carmen Barrientos and Pilar Redondo and Antonio
Largo",
title = "Ionization and protonation of {MgC$_3$}: {A}
theoretical study",
journal = j-IJQC,
volume = "86",
number = "1",
pages = "114--121",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1612",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:36 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85515907/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/85515907/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85515907&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Alkorta:2002:TSS,
author = "Ibon Alkorta and Isabel Rozas and Jose Elguero",
title = "Theoretical study of the {Si-H} group as potential
hydrogen bond donor",
journal = j-IJQC,
volume = "86",
number = "1",
pages = "122--129",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1613",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:36 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85011544/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/85011544/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85011544&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Ijjaali:2002:HLI,
author = "Fatima Ijjaali and Manuel Alcam{\'\i} and Otilia
M{\'o} and Manuel Y{\'a}{\~n}ez",
title = "High-level ab initio study of the {N$^+$ ($^3$P) +
SH$_2$} reactions in the gas phase: {Role} of
spin-forbidden pathways",
journal = j-IJQC,
volume = "86",
number = "1",
pages = "130--137",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1614",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:36 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85011806/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/85011806/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85011806&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Boutreau:2002:PIH,
author = "Laurence Boutreau and Jeanine Tortajada and Alberto
Luna and Manuel Alcam{\'\i} and Otilia M{\'o} and
Manuel Y{\'a}{\~n}ez",
title = "Perturbation of the intramolecular hydrogen bonds of
glucose by {Cu$^+$} association",
journal = j-IJQC,
volume = "86",
number = "1",
pages = "138--144",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1615",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:36 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85011805/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/85011805/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85011805&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Fernandez:2002:SNR,
author = "J. Fern{\'a}ndez and F. Mart{\'\i}n",
title = "In search of new resonance structures in dissociative
photoionization of {H$_2$}",
journal = j-IJQC,
volume = "86",
number = "2",
pages = "145--150",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1617",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:36 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/86510681/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/86510681/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=86510681&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Rincon:2002:ATE,
author = "Luis Rinc{\'o}n and Rafael Almeida",
title = "An analysis of the topology of the electron charge
density and the reactant-product electronic structure
variation along the intrinsic reaction coordinate",
journal = j-IJQC,
volume = "86",
number = "2",
pages = "151--166",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1619",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:36 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85510858/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/85510858/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85510858&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Losada:2002:FMA,
author = "J. C. Losada and R. M. Benito and F. J. Arranz and F.
Borondo",
title = "Frequency map analysis and scars in molecular
vibrations",
journal = j-IJQC,
volume = "86",
number = "2",
pages = "167--174",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1620",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:36 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85011804/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/85011804/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85011804&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Seidel:2002:QMC,
author = "L. Seidel and C. Gonz{\'a}lez-Giralda and R. M. Benito
and F. Borondo",
title = "Quantum manifestations of classical trajectories in
molecular systems",
journal = j-IJQC,
volume = "86",
number = "2",
pages = "175--181",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1621",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:36 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85011803/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/85011803/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85011803&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Errea:2002:MTC,
author = "L. F. Errea and A. Mac{\'\i}as and L. M{\'e}ndez and
I. Rabad{\'a}n and A. Riera and P. Sanz",
title = "Molecular treatment of charge transfer cross sections
in {N$^{5+}$} collisions with {H$_2$}",
journal = j-IJQC,
volume = "86",
number = "2",
pages = "182--189",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1623",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:36 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85510857/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/85510857/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85510857&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Lopez:2002:ATA,
author = "Jos Luis L{\'o}pez and Marcos Mandado and Ana M.
Gra{\~n}a and Ricardo A. Mosquera",
title = "Approximate transferability in alkanenitriles",
journal = j-IJQC,
volume = "86",
number = "2",
pages = "190--198",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1624",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:36 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/86510679/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/86510679/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=86510679&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Hofinger:2002:MBS,
author = "Siegfried H{\"o}finger and Martin Wendland",
title = "Method\slash basis set dependence of the traceless
quadrupole moment calculation for {N$_2$}, {CO$_2$},
{SO$_2$}, {HCl}, {CO}, {NH$_3$}, {PH$_3$}, {HF}, and
{H$_2$O}",
journal = j-IJQC,
volume = "86",
number = "2",
pages = "199--217",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1625",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:36 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85514354/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/85514354/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85514354&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Needs:2002:QMC,
author = "R. J. Needs and P. R. C. Kent and A. R. Porter and M.
D. Towler and G. Rajagopal",
title = "Quantum {Monte Carlo} calculations for ground and
excited states",
journal = j-IJQC,
volume = "86",
number = "2",
pages = "218--225",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1602",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:36 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85006581/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/85006581/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85006581&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Duque:2002:CSC,
author = "F. Duque and A. Ma{\~n}anes and L. M. Molina and M. J.
L{\'o}pez and J. A. Alonso",
title = "Computer simulation of cluster assembling",
journal = j-IJQC,
volume = "86",
number = "2",
pages = "226--238",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1603",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:36 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/86510683/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/86510683/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=86510683&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Valiente:2002:OSC,
author = "R. Valiente and F. Rodr{\'\i}guez and J. A. Aramburu
and M. Moreno and M. T. Barriuso and C. Sousa and C. de
Graaf",
title = "Optical spectroscopy of
{(C$_2$H$_5$NH$_3$)$_2$CdCl$_4$:Cu$^{2+}$} under
pressure: {Study} of {Cu$^{2+}$} local structure from
theoretical calculations",
journal = j-IJQC,
volume = "86",
number = "2",
pages = "239--244",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1605",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:36 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85006580/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/85006580/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85006580&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Burrows:2002:TSO,
author = "B. L. Burrows and M. Cohen and T. Feldmann",
title = "A theory of shift operators with applications to
nonharmonic systems",
journal = j-IJQC,
volume = "86",
number = "3",
pages = "245--255",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1103",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:36 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85513171/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/85513171/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85513171&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Chen:2002:NTI,
author = "Feiwu Chen and E. R. Davidson and Suehiro Iwata",
title = "New time-independent perturbation theory for the
multireference problem",
journal = j-IJQC,
volume = "86",
number = "3",
pages = "256--264",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1105",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:36 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85514349/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/85514349/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85514349&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Dong:2002:LOMa,
author = "Shi-Hai Dong and R. Lemus",
title = "Ladder operators for the modified {P{\"o}schl--Teller}
potential",
journal = j-IJQC,
volume = "86",
number = "3",
pages = "265--272",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.8000",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:36 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/86011318/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/86011318/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=86011318&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Pearson:2002:IEA,
author = "Ralph G. Pearson",
title = "Improving the energies of approximate wave functions
using the concepts of density functional theory",
journal = j-IJQC,
volume = "86",
number = "3",
pages = "273--279",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10010",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:36 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/88011744/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/88011744/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=88011744&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Bohm:2002:INF,
author = "Michael C. B{\"o}hm and Joachim Schulte and Rafael
Ram{\'\i}rez",
title = "On the influence of nuclear fluctuations on calculated
{NMR} shieldings of benzene and ethylene: a {Feynman}
path integral-ab initio investigation",
journal = j-IJQC,
volume = "86",
number = "3",
pages = "280--296",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.8108",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:36 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/89010958/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/89010958/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=89010958&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{CabraldoCouto:2002:PHB,
author = "P. {Cabral do Couto} and R. C. Guedes and B. J. Costa
Cabral and J. A. Martinho Sim{\~o}es",
title = "Phenol {O-H} bond dissociation energy in water
clusters",
journal = j-IJQC,
volume = "86",
number = "3",
pages = "297--304",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1110",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:36 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85514351/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/85514351/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85514351&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Zhang:2002:TSH,
author = "Ji Zhang and Jijun Xiao and Heming Xiao",
title = "Theoretical studies on heats of formation for
cubylnitrates using density functional theory {B3LYP}
method and semiempirical {MO} methods",
journal = j-IJQC,
volume = "86",
number = "3",
pages = "305--312",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1092",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:36 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85004525/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/85004525/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85004525&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Bochicchio:2002:EEI,
author = "Roberto C. Bochicchio and Diego R. Alcoba",
title = "Erratum: {On equilibrium intensive thermodynamic
properties of composed $p$-particles in many-body
systems}",
journal = j-IJQC,
volume = "86",
number = "3",
pages = "313--321",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10089",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Apr 12 07:13:47 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
note = "See \cite{Bochicchio:2001:EIT}.",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/88510569/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/88510569/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=88510569&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{French:2002:EQM,
author = "Alfred D. French and Glenn P. Johnson and Anne-Marie
Kelterer and Michael K. Dowd and Christopher J.
Cramer",
title = "Erratum: {QM\slash MM distortion energies in di- and
oligosaccharides complexed with proteins}",
journal = j-IJQC,
volume = "86",
number = "3",
pages = "322--322",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10090",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Apr 12 07:13:25 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
note = "See \cite{French:2001:QMD}.",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/88510560/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/88510560/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=88510560&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2002:EI,
author = "Anonymous",
title = "Erratum: {Introduction}",
journal = j-IJQC,
volume = "86",
number = "3",
pages = "323--323",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10091",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:36 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/88510558/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/88510558/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=88510558&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2002:ELP,
author = "Anonymous",
title = "Erratum: {List} of participants",
journal = j-IJQC,
volume = "86",
number = "3",
pages = "324--324",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10092",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:36 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/88510557/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/88510557/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=88510557&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Alexander:2002:SKP,
author = "S. A. Alexander and R. L. Coldwell",
title = "Solution of the {Kronig--Penney} model using
variational {Monte Carlo}",
journal = j-IJQC,
volume = "86",
number = "4",
pages = "325--329",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1093",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:37 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/86511021/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/86511021/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=86511021&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Mukhopadhyay:2002:BSO,
author = "S. Mukhopadhyay and K. Bhattacharyya",
title = "Bound states of oscillators in infinite and finite
domains: {A} semiclassical study",
journal = j-IJQC,
volume = "86",
number = "4",
pages = "330--341",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1114",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:37 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/86510684/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/86510684/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=86510684&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Nesbet:2002:OFT,
author = "R. K. Nesbet",
title = "Orbital functional theory of linear response and
excitation",
journal = j-IJQC,
volume = "86",
number = "4",
pages = "342--346",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10039",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:37 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/86011220/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/86011220/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=86011220&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Zhu:2002:ISE,
author = "Weihua Zhu and Guo-Shi Wu and Yuansheng Jiang",
title = "Incorporation of solvent effects into density
functional predictions of molecular polarizabilities
and hyperpolarizabilities",
journal = j-IJQC,
volume = "86",
number = "4",
pages = "347--355",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10029",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:37 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/88010695/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/88010695/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=88010695&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Pejov:2002:IAA,
author = "Ljup{\v{c}}o Pejov",
title = "Interaction of acetonitrile with alkaline metal
cations: {A} density functional, coupled-cluster, and
quadratic configuration interaction study",
journal = j-IJQC,
volume = "86",
number = "4",
pages = "356--367",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10022",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:37 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85515549/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/85515549/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85515549&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Kolandaivel:2002:PCH,
author = "P. Kolandaivel and T. Mahalingam and K. Sugandhi",
title = "Polarizability and chemical hardness --- {A} combined
study of wave function and density functional theory
approach",
journal = j-IJQC,
volume = "86",
number = "4",
pages = "368--375",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10023",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:37 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/86011217/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/86011217/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=86011217&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Mateos-Cortes:2002:HMI,
author = "S. Mateos-Cort{\'e}s and E. Ley-Koo and S. A. Cruz",
title = "Hydrogen molecular ion inside penetrable prolate
spheroidal boxes: {Electronic} and vibrational
properties",
journal = j-IJQC,
volume = "86",
number = "4",
pages = "376--389",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10067",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:37 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/88011408/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/88011408/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=88011408&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Zhu:2002:SEM,
author = "Weihua Zhu and Guo-Shi Wu and Yuansheng Jiang",
title = "Substitution effects on the molecular structures and
the longitudinal molecular polarizabilities of
all-trans polyacetylene oligomers of increasing size",
journal = j-IJQC,
volume = "86",
number = "4",
pages = "390--400",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1125",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:37 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85515906/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/85515906/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85515906&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Tada:2002:AMO,
author = "Tomofumi Tada and Yuriko Aoki",
title = "An analytical molecular orbital approach for modeling
of low-dimensional conductors in molecular crystals",
journal = j-IJQC,
volume = "86",
number = "4",
pages = "401--415",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10032",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:37 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/86011224/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/86011224/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=86011224&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Sarma:2002:GSR,
author = "C. R. Sarma and N. Ravi Shankar and S. Rettrup",
title = "A graphical scheme for representing many-electron
spin-free configurations",
journal = j-IJQC,
volume = "86",
number = "5",
pages = "417--421",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1100",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:37 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/86011222/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/86011222/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=86011222&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Palmeiro:2002:NTB,
author = "Raul Palmeiro and Luis Manuel Frutos and Obis
Casta{\~n}o",
title = "Note on the theory of bifurcation of chemical
reactions",
journal = j-IJQC,
volume = "86",
number = "5",
pages = "422--425",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1109",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:37 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85514350/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/85514350/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85514350&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Kotsos:2002:VPN,
author = "B. A. Kotsos and M. E. Grypeos",
title = "Variation of the $ \hbar \omega $ with the particle
number and the appearance of ``kinks'' for atomic
clusters",
journal = j-IJQC,
volume = "86",
number = "5",
pages = "426--432",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10026",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:37 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/86511022/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/86511022/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=86511022&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Dong:2002:LOMb,
author = "Shi-Hai Dong and R. Lemus and A. Frank",
title = "Ladder operators for the {Morse} potential",
journal = j-IJQC,
volume = "86",
number = "5",
pages = "433--439",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10038",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:37 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/86011230/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/86011230/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=86011230&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Guseinov:2002:CAMa,
author = "I. I. Guseinov and B. A. Mamedov",
title = "On the calculation of arbitrary multielectron
molecular integrals over {Slater}-type orbitals using
recurrence relations for overlap integrals. {III}.
{Auxiliary} functions {$ Q^q_{nn'} $} and {$ G^q_{-nn'}
$}",
journal = j-IJQC,
volume = "86",
number = "5",
pages = "440--449",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10045",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:37 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
note = "See erratum \cite{Guseinov:2008:ECA}.",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/86510685/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/86510685/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=86510685&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Guseinov:2002:CAMb,
author = "I. I. Guseinov and B. A. Mamedov",
title = "On the calculation of arbitrary multielectron
molecular integrals over {Slater}-type orbitals using
recurrence relations for overlap integrals. {IV}. {Use}
of recurrence relations for basic two-center overlap
and hybrid integrals",
journal = j-IJQC,
volume = "86",
number = "5",
pages = "450--455",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10044",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:37 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/88011407/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/88011407/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=88011407&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Orimoto:2002:ITS,
author = "Yuuichi Orimoto and Yuriko Aoki",
title = "Ab initio through-space\slash bond interaction
analysis of the long {C-C} bonds in
{Bi(anthracene-9,10-dimethylene)} photoisomers",
journal = j-IJQC,
volume = "86",
number = "5",
pages = "456--467",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1104",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:37 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/86510686/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/86510686/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=86510686&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Zhang:2002:ISR,
author = "Dongju Zhang and Yongjun Liu and Haiquan Hu and
Chengbu Liu",
title = "Inner-sphere reorganization for redox pairs
{M(NH$_3$)$_6^{2 + / 3+}$ (M $=$ Mn, Fe, and Co)}:
{Models} and calculations",
journal = j-IJQC,
volume = "86",
number = "5",
pages = "468--477",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1107",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:37 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/86011221/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/86011221/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=86011221&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Palanichamy:2002:SSA,
author = "R. Rajeswara Palanichamy and K. Iyakutti",
title = "Structural stability analysis of {Wigner} crystal with
{Gaussian} and {Yukawa}-type positive background",
journal = j-IJQC,
volume = "86",
number = "5",
pages = "478--486",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10025",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:37 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/86511023/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/86511023/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=86511023&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Fuchs:2002:HUD,
author = "Monika S. K. Fuchs and Alexey M. Shor and Notker
R{\"o}sch",
title = "The hydration of the uranyl dication: {Incorporation}
of solvent effects in parallel density functional
calculations with the program {{\sc ParaGauss}}",
journal = j-IJQC,
volume = "86",
number = "5",
pages = "487--501",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1115",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:37 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/88010694/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/88010694/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=88010694&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Kakkar:2002:TSE,
author = "Rita Kakkar and Bhupendra K. Sarma",
title = "Theoretical study of the excited singlet and triplet
states of alloxan",
journal = j-IJQC,
volume = "86",
number = "5",
pages = "502--509",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1190",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:37 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85515908/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/85515908/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85515908&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Nakai:2002:SDN,
author = "Hiromi Nakai",
title = "Simultaneous determination of nuclear and electronic
wave functions without {Born--Oppenheimer}
approximation: {Ab} initio {NO+MO\slash HF} theory",
journal = j-IJQC,
volume = "86",
number = "6",
pages = "511--517",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1106",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:37 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/86513256/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/86513256/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=86513256&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Guan:2002:SME,
author = "Daren Guan and Xizhang Yi and Qingtian Meng and Yujun
Zheng and Jianzhong Wu and Jiazhong Sun",
title = "Statistical mechanics of energy transfer in
gas-surface scattering: {A} dynamical {Lie} algebraic
approach",
journal = j-IJQC,
volume = "86",
number = "6",
pages = "518--530",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10036",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:37 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/86011223/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/86011223/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=86011223&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Gong:2002:CSS,
author = "Xue Dong Gong and He Ming Xiao and He Tian",
title = "Comparative studies on the structures, infrared
spectrum, and thermodynamic properties of
phthalocyanine using ab initio {Hartree--Fock} and
density functional theory methods",
journal = j-IJQC,
volume = "86",
number = "6",
pages = "531--540",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1112",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:37 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/89010621/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/89010621/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=89010621&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Jalbout:2002:HLI,
author = "Abraham F. Jalbout",
title = "High level ab initio and density functional theory
calculations of the dissociation energies, ionization
energies, geometrical variations, and vibrational modes
of ground and excited {CO$_2$}, {CO$_2^+$}, and
{CO$_2^{2+}$}",
journal = j-IJQC,
volume = "86",
number = "6",
pages = "541--568",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10020",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:37 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/88511887/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/88511887/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=88511887&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Liu:2002:SAU,
author = "Xue-Shen Liu and Li-Wei Su and Pei-Zhu Ding",
title = "Symplectic algorithm for use in computing the
time-independent {Schr{\"o}dinger} equation",
journal = j-IJQC,
volume = "87",
number = "1",
pages = "1--11",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10049",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:37 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/88510572/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/88510572/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=88510572&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Kohout:2002:RBO,
author = "M. Kohout",
title = "On the relationship between the one-electron and
{Bohm}'s quantum potential",
journal = j-IJQC,
volume = "87",
number = "1",
pages = "12--14",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10050",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:37 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/88011403/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/88011403/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=88011403&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Ozdogan:2002:ETC,
author = "T. {\"O}zdo{\u{g}}an and M. Orbay",
title = "Evaluation of two-center overlap and nuclear
attraction integrals over {Slater}-type orbitals with
integer and noninteger principal quantum numbers",
journal = j-IJQC,
volume = "87",
number = "1",
pages = "15--22",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10052",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:37 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
note = "See comment \cite{Guseinov:2003:CET}.",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/88011400/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/88011400/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=88011400&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Panin:2002:PRP,
author = "A. I. Panin",
title = "Pure representability problem and new models of the
electronic {Fock} space",
journal = j-IJQC,
volume = "87",
number = "1",
pages = "23--36",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10070",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:37 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/88511528/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/88511528/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=88511528&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Buck:2002:CGD,
author = "Henk Buck",
title = "Calculated geometries of dications of bis odd-membered
$ \pi $-ring systems containing a {NCN} fragment and
related $ \pi $-systems. {An} opposite out-of-plane
rotation of the $ 4 n \pi $-ring subsystems",
journal = j-IJQC,
volume = "87",
number = "1",
pages = "37--48",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10027",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:37 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85515903/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/85515903/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85515903&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Zhou:2002:CSD,
author = "Zhengyu Zhou and Guang Chen and Xingmin Zhou and Hui
Fu",
title = "Computational studies on density function theory for
the bimolecular metathesis reaction {CH$_3$ + HCl $
\leftrightarrow $ CH$_4$ + Cl}",
journal = j-IJQC,
volume = "87",
number = "1",
pages = "49--57",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10028",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:37 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85515905/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/85515905/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85515905&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
xxnote = "Need \leftrightdoublearrow in title",
}
@Article{Amat:2002:UPA,
author = "Llu{\'\i}s Amat and Ramon Carb{\'o}-Dorca",
title = "Use of promolecular {ASA} density functions as a
general algorithm to obtain starting {MO} in {SCF}
calculations",
journal = j-IJQC,
volume = "87",
number = "2",
pages = "59--67",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10068",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:38 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/88510650/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/88510650/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=88510650&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Burrows:2002:WPS,
author = "B. L. Burrows and A. T. Amos",
title = "Wavepacket propagation in simple molecular systems",
journal = j-IJQC,
volume = "87",
number = "2",
pages = "68--80",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10084",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:38 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/89010613/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/89010613/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=89010613&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Das:2002:ESA,
author = "A. K. Das and M. Ehara and H. Nakatsuji",
title = "Excited states of {Na} and {Al} iso-electronic ions:
{Symmetry} adapted cluster-configuration interaction
study",
journal = j-IJQC,
volume = "87",
number = "2",
pages = "81--88",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10037",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:38 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85515904/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/85515904/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85515904&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Mendizabal:2002:MMC,
author = "Fernando Mendizabal and Claudio Olea-Azar",
title = "Metallomacrocycle {(MacM)} complex with cyanide as
bridged ligand: {Electronic} structures of
{[MacMCN]$_n$}",
journal = j-IJQC,
volume = "87",
number = "2",
pages = "89--100",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1116",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:38 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/89014733/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/89014733/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=89014733&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Basiuk:2002:BSE,
author = "Vladimir A. Basiuk and Alvaro H. Crevenna Escobar and
H{\'e}ctor M. Montiel Molina",
title = "Basis set effects on {B3LYP} geometries and energies:
case study of interstellar reaction
{HN\doublebond{}CH$_2$} +$^\cdot $ {C\triplebond{}N $
\rightarrow $ H$_2$N\bond{}C($^\cdot
$)H\bond{}C\triplebond{}N}",
journal = j-IJQC,
volume = "87",
number = "2",
pages = "101--109",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10053",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:38 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/88011404/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/88011404/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=88011404&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Ghosh:2002:DFM,
author = "Dulal C. Ghosh and Jibanananda Jana and Soma
Bhattacharyya",
title = "Density functional and molecular orbital study of
physical process of inversion of nitrogen trifluoride
{(NF$_3$)} molecule",
journal = j-IJQC,
volume = "87",
number = "3",
pages = "111--134",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10087",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:38 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/89013462/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/89013462/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=89013462&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Ichikawa:2002:AAC,
author = "Hiroshi Ichikawa and Ken Sakata",
title = "Aromaticity\slash antiaromaticity in cyclic conjugated
hydrocarbons",
journal = j-IJQC,
volume = "87",
number = "3",
pages = "135--144",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10088",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:38 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/89013455/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/89013455/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=89013455&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Stashans:2002:SPP,
author = "Arvids Stashans and Cesar Zambrano and Alfredo Sanchez
and Luis Miguel Procel",
title = "Structural properties of {PbTiO$_3$} and
{PbZr$_x$Ti$_{1 - x}$O$_3$}: {A} quantum-chemical
study",
journal = j-IJQC,
volume = "87",
number = "3",
pages = "145--151",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10034",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:38 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/86513255/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/86513255/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=86513255&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Kang:2002:CSF,
author = "Congmin Kang and Dacheng Feng and Chuansong Qi and
Weian Zhao and Zhengting Cai",
title = "Comparative study of folate cofactor models",
journal = j-IJQC,
volume = "87",
number = "3",
pages = "152--157",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10083",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:38 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/89010611/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/89010611/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=89010611&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Scherlis:2002:SSS,
author = "Dami{\'a}n A. Scherlis and Dar{\'\i}o A. Estrin",
title = "Structure and spin-state energetics of an iron
porphyrin model: {An} assessment of theoretical
methods",
journal = j-IJQC,
volume = "87",
number = "3",
pages = "158--166",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10043",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:38 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/89015697/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/89015697/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=89015697&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Caldwell:2002:BRa,
author = "Dennis Caldwell",
title = "Book review",
journal = j-IJQC,
volume = "87",
number = "3",
pages = "167--167",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10007",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:38 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/90010532/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/90010532/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=90010532&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Caldwell:2002:BRb,
author = "Dennis Caldwell",
title = "Book review",
journal = j-IJQC,
volume = "87",
number = "3",
pages = "168--169",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10008",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Feb 22 08:35:38 MST 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/90010531/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/90010531/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=90010531&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Temme:2002:UFD,
author = "F. P. Temme",
title = "On Uniform {$ (1 \leq I_i \leq 3) $} $n$-fold {$
I^{\rm outer} M(i_1 \cdots i_n)$} dual tensorial sets,
spin irreps from {$ S U(3 \leq m) \times {\cal S}_n
\supset \cdots \supset {\cal S}_n$} weight sets: a
direct role for $ (n)$-partitional catalogs of {$ {\cal
S}_n$} combinatorics in spin physics",
journal = j-IJQC,
volume = "87",
number = "4",
pages = "171--180",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1113",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Apr 12 06:54:29 MDT 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/85011505/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/85011505/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=85011505&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Bu:2002:BCI,
author = "Yuxiang Bu",
title = "The bonding character of {AlSO} isomers in quartet
excited states: {Ab} initio and density functional
theory studies",
journal = j-IJQC,
volume = "87",
number = "4",
pages = "181--191",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10035",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Apr 12 06:54:29 MDT 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/90011257/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/90011257/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=90011257&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Wang:2002:IRM,
author = "Zun Yao Wang and Xue Dong Gong and Jin Shan Li and He
Ming Xiao",
title = "An investigation on the reaction mechanism of the
{F$_2$ + Cl$_2$ $ \rightarrow $ 2ClF} using the {B3LYP}
method",
journal = j-IJQC,
volume = "87",
number = "4",
pages = "192--197",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10011",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Apr 12 06:54:29 MDT 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/90011778/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/90011778/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=90011778&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Nalewajski:2002:IDA,
author = "Roman F. Nalewajski and El{\v{z}}bieta {\'S}witka and
Artur Michalak",
title = "Information distance analysis of molecular electron
densities",
journal = j-IJQC,
volume = "87",
number = "4",
pages = "198--213",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10100",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Apr 12 06:54:29 MDT 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/90011258/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/90011258/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=90011258&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Antolin:2002:MCE,
author = "J. Antol{\'\i}n and J. C. Cuch{\'\i} and J. C.
Angulo",
title = "Minimum cross-entropy estimation of internally folded
densities from {Compton} profiles",
journal = j-IJQC,
volume = "87",
number = "4",
pages = "214--219",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10012",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Apr 12 06:54:29 MDT 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/90511630/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/90511630/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=90511630&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Dhouib:2002:GTI,
author = "A. Dhouib and K. Essalah and B. Tangour and M.
Abderraba",
title = "Gyroscopic tensor ab initio calculation of the
molecular crystals: {(Mo$_6$ $ X_{14}$)$^{2-}$ Y$^-$
(TTF$^+$)$_3$ (X $=$ Br, Cl and Y $=$ Br, Cl, I)}",
journal = j-IJQC,
volume = "87",
number = "4",
pages = "220--224",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1073",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Apr 12 06:54:29 MDT 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/89016146/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/89016146/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=89016146&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Erazo:2002:SEP,
author = "Franklin Erazo and Arvids Stashans",
title = "Structural and electronic properties of {La}-doped
{CaTiO$_3$} crystal",
journal = j-IJQC,
volume = "87",
number = "4",
pages = "225--231",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10069",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Apr 12 06:54:29 MDT 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/91012823/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/91012823/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=91012823&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Steen:2002:RST,
author = "Kay J. Steen and Lars Erik Smith",
title = "Reducing search time for optimal geometry of small
molecular clusters",
journal = j-IJQC,
volume = "87",
number = "4",
pages = "232--239",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10024",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Apr 12 06:54:29 MDT 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/90011777/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/90011777/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=90011777&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Soscun:2002:TSS,
author = "Humberto Sosc{\'u}n and Olga Castellano and Javier
Hern{\'a}ndez and Alan Hinchliffe",
title = "Theoretical study of the structural, vibrational, and
topologic properties of the charge distribution of the
molecular complexes between thiophene and
{Br{\"o}nsted} acid sites of zeolites",
journal = j-IJQC,
volume = "87",
number = "4",
pages = "240--253",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1087",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Apr 12 06:54:29 MDT 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/88011402/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/88011402/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=88011402&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Sadygov:2002:DPC,
author = "Rovshan G. Sadygov and Daniel Neuhauser",
title = "Dynamics of primary charge separation in bacterial
photosynthesis using the multilevel {Redfield-Davies}
secular approach",
journal = j-IJQC,
volume = "87",
number = "4",
pages = "254--263",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10033",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Apr 12 06:54:29 MDT 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/90511922/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/90511922/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=90511922&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Mach:2002:ISE,
author = "P. Mach and J. Urban and J. Leszczynski",
title = "{\em {Ab} initio\/} study of electronic spectra of
merocyanine 540 and its photoproducts",
journal = j-IJQC,
volume = "87",
number = "5",
pages = "265--269",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10132",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Apr 12 06:54:29 MDT 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/91012970/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/91012970/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=91012970&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Galvez:2002:VMC,
author = "F. J. G{\'a}lvez and E. Buend{\'\i}a and A. Sarsa",
title = "Variational {Monte Carlo} calculations for some
cations and anions of the first-row atoms using
explicitly correlated wave functions",
journal = j-IJQC,
volume = "87",
number = "5",
pages = "270--274",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10125",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Apr 12 06:54:29 MDT 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/90512105/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/90512105/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=90512105&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Serrano:2002:EBL,
author = "Agostinho Serrano and Sylvio Canuto",
title = "Effect of bond-length alternation on the dipole
hyperpolarizability of phenol blue",
journal = j-IJQC,
volume = "87",
number = "5",
pages = "275--279",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10120",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Apr 12 06:54:29 MDT 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/90512104/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/90512104/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=90512104&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Zhou:2002:TCA,
author = "Zhengyu Zhou and Xueli Cheng and Aiping Fu and Dongmei
Du",
title = "Theoretical calculation of activation energy barrier
from vibrational frequencies for the reaction of
{O($^3$P)} with {CHFCl}",
journal = j-IJQC,
volume = "87",
number = "5",
pages = "280--287",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10126",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Apr 12 06:54:29 MDT 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/90512110/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/90512110/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=90512110&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Li:2002:QCS,
author = "Lai-Cai Li and Jing Wang and Xin Wang and An-Min Tian
and Ning-Bew Wong",
title = "Quantum chemical study of the reaction mechanism of
ozone and methane with fluorine and chlorine atoms",
journal = j-IJQC,
volume = "87",
number = "5",
pages = "288--292",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10119",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Apr 12 06:54:29 MDT 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/90513427/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/90513427/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=90513427&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Zheng:2002:SMP,
author = "Nengwu Zheng and Tao Wang and Dongxia Ma and Tao
Zhou",
title = "Simple method for the precise calculation of atomic
energy levels of {IB} elements in the periodic table",
journal = j-IJQC,
volume = "87",
number = "5",
pages = "293--302",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10134",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Apr 12 06:54:29 MDT 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/91012969/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/91012969/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=91012969&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Peeters:2002:ICY,
author = "Anik Peeters and C. {Van Alsenoy} and F. Bartha and F.
Bog{\'a}r and M.-L. Zhang and V. E. {Van Doren}",
title = "{\em {Ab} initio\/} calculation of the {Young}'s
modulus of$ \alpha $-polyamides",
journal = j-IJQC,
volume = "87",
number = "5",
pages = "303--310",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10121",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Apr 12 06:54:29 MDT 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/90512106/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/90512106/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=90512106&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{SantAnna:2002:SST,
author = "Carlos Mauricio R. Sant'Anna and Vivian {Passos De
Souza} and Deogenes {Santos De Andrade}",
title = "Semiempirical simulation of a theta-class glutathione
{S}-transferase-catalyzed glutathione attack to the
allelochemical {DIMBOA}",
journal = j-IJQC,
volume = "87",
number = "5",
pages = "311--321",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10133",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Apr 12 06:54:29 MDT 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/91014545/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/91014545/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=91014545&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Romera:2002:EAS,
author = "E. Romera and J. S. Dehesa and T. Koga",
title = "Erratum: {Analytical Schwartz density applied to heavy
two-electron ions}",
journal = j-IJQC,
volume = "87",
number = "5",
pages = "322--322",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10150",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Apr 12 06:54:29 MDT 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
note = "See \cite{Romera:1997:ASD}.",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/91012971/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/91012971/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=91012971&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Chun:2002:BPB,
author = "Paul W. Chun",
title = "Beyond the {Planck--Benzinger} thermal work function:
{New} insights into the role of molecular switches in
biology",
journal = j-IJQC,
volume = "87",
number = "6",
pages = "323--353",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10135",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Apr 12 06:54:30 MDT 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/91015589/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/91015589/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=91015589&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Miric:2002:TSM,
author = "Aleksandra Miri{\'c} and Milo{\v{s}} Mil{\v{c}}i{\'c}
and Sne{\v{z}}ana D. Zari{\'c}",
title = "Theoretical study of metal ligand aromatic cation-$
\pi $ interactions of {[Co(NH$_3$)$_6$]$^{3+}$} with
benzene",
journal = j-IJQC,
volume = "87",
number = "6",
pages = "354--359",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10123",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Apr 12 06:54:30 MDT 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/91015781/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/91015781/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=91015781&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Feng:2002:TSS,
author = "Shengyu Feng and Dacheng Feng and Meijiang Li and
Yufang Zhou",
title = "Theoretical studies on the structures and
isomerization of methylene lithium-chlorosilylenoid
{H$_2$ C SiLiCl}",
journal = j-IJQC,
volume = "87",
number = "6",
pages = "360--365",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10149",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Apr 12 06:54:30 MDT 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/91015491/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/91015491/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=91015491&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Olszewski:2002:MER,
author = "S. Olszewski and M. Baszczak",
title = "Magnetoresistance effect, {Runge--Lenz} vector, and
the torque vector due to anisotropy of electron orbits
in cubic lattices submitted to the action of a constant
magnetic field",
journal = j-IJQC,
volume = "87",
number = "6",
pages = "366--377",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10146",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Apr 12 06:54:30 MDT 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/91015782/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/91015782/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=91015782&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Moustafa:2002:EGG,
author = "H. Moustafa and S. El-Taher and M. F. Shibl and Rifaat
Hilal",
title = "Equilibrium geometry and gas-phase proton affinity of
2-thiouracil derivatives",
journal = j-IJQC,
volume = "87",
number = "6",
pages = "378--388",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10122",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Apr 12 06:54:30 MDT 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/91015490/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/91015490/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=91015490&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Moustafa:2002:ESS,
author = "H. Moustafa and K. M. El-Sawy and Rifaat Hilal",
title = "Electronic structure of some adenosine receptor
antagonists: {I}. {Equilibrium} geometries, charge
density distributions, and substituent effects",
journal = j-IJQC,
volume = "87",
number = "6",
pages = "389--399",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10124",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Apr 12 06:54:30 MDT 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/91015780/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/91015780/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=91015780&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2002:PGH,
author = "Anonymous",
title = "Photo of {Gilda H. Loew}",
journal = j-IJQC,
volume = "88",
number = "1",
pages = "1--1",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.960",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Apr 12 06:54:30 MDT 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/91015232/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/91015232/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=91015232&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Weinstein:2002:P,
author = "Harel Weinstein and Hugo O. Villar",
title = "Preface",
journal = j-IJQC,
volume = "88",
number = "1",
pages = "3--4",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.970",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Apr 12 06:54:30 MDT 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/91015230/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/91015230/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=91015230&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2002:GHLa,
author = "Anonymous",
title = "{Gilda H. Loew, Ph.D.} list of publications",
journal = j-IJQC,
volume = "88",
number = "1",
pages = "5--16",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.959",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Apr 12 06:54:30 MDT 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/91015229/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/91015229/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=91015229&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Anonymous:2002:GHLb,
author = "Anonymous",
title = "{Gilda H. Loew, Ph.D., C. V.}",
journal = j-IJQC,
volume = "88",
number = "1",
pages = "17--18",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.958",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Apr 12 06:54:30 MDT 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/91015220/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/91015220/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=91015220&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Politzer:2002:CRM,
author = "Peter Politzer and Jane S. Murray and Monica C.
Concha",
title = "The complementary roles of molecular surface
electrostatic potentials and average local ionization
energies with respect to electrophilic processes",
journal = j-IJQC,
volume = "88",
number = "1",
pages = "19--27",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10109",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Apr 12 06:54:30 MDT 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/90010556/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/90010556/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=90010556&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Seibert:2002:QMI,
author = "Eleanore Seibert and J. B. Alexander Ross and Roman
Osman",
title = "Quantum mechanical investigation of the electronic
structure and spectral properties of
6,8-dimethylisoxanthopterin",
journal = j-IJQC,
volume = "88",
number = "1",
pages = "28--33",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10075",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Apr 12 06:54:30 MDT 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/90010555/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/90010555/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=90010555&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Nemukhin:2002:EPR,
author = "Alexander V. Nemukhin and Igor A. Topol and Stanley K.
Burt",
title = "Energy profiles for the rate-limiting stage of the
serine protease prototype reaction",
journal = j-IJQC,
volume = "88",
number = "1",
pages = "34--40",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10076",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Apr 12 06:54:30 MDT 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/89010614/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/89010614/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=89010614&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Czaplewski:2002:CCH,
author = "Cezary Czaplewski and Daniel R. Ripoll and Adam Liwo
and Sylwia Rodziewicz-Motowid{\l}o and Ryszard J. Wawak
and Harold A. Scheraga",
title = "Can cooperativity in hydrophobic association be
reproduced correctly by implicit solvation models?",
journal = j-IJQC,
volume = "88",
number = "1",
pages = "41--55",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10077",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Apr 12 06:54:30 MDT 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/90513477/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/90513477/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=90513477&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Filizola:2002:MDR,
author = "Marta Filizola and Danni L. Harris",
title = "Molecular determinants of recognition and activation
at {GABA$_A$}\slash benzodiazepine receptors",
journal = j-IJQC,
volume = "88",
number = "1",
pages = "56--64",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10110",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Apr 12 06:54:30 MDT 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/90010558/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/90010558/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=90010558&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Visiers:2002:SMF,
author = "Irache Visiers and Barbara J. Ebersole and Stella
Dracheva and Juan Ballesteros and Stuart C. Sealfon and
Harel Weinstein",
title = "Structural motifs as functional microdomains in
{G}-protein-coupled receptors: {Energetic}
considerations in the mechanism of activation of the
serotonin {5-HT$_{2A}$} receptor by disruption of the
ionic lock of the arginine cage",
journal = j-IJQC,
volume = "88",
number = "1",
pages = "65--75",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10078",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Apr 12 06:54:30 MDT 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/89013452/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/89013452/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=89013452&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Barnett-Norris:2002:AAT,
author = "Judy Barnett-Norris and Dow P. Hurst and Kurt Buehner
and Juan A. Ballesteros and Frank Guarnieri and
Patricia H. Reggio",
title = "Agonist alkyl tail interaction with cannabinoid {CB1}
receptor {V6.43\slash I6.46} groove induces a helix $6$
active conformation",
journal = j-IJQC,
volume = "88",
number = "1",
pages = "76--86",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10093",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Apr 12 06:54:30 MDT 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/89013458/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/89013458/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=89013458&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Kilshtain-Vardi:2002:MAZ,
author = "Alexandra Kilshtain-Vardi and Gil Shoham and Amiram
Goldblum",
title = "Mechanism of action of zinc proteinases: {A}
{MNDO\slash d\slash H} study of alternative
general-acid general-base catalytic pathways for
carboxypeptidase-{A}",
journal = j-IJQC,
volume = "88",
number = "1",
pages = "87--98",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10094",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Apr 12 06:54:30 MDT 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/90511925/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/90511925/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=90511925&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Rabinowitz:2002:WDM,
author = "James Rabinowitz and Stephen Little and Katrina
Brown",
title = "Why does $5$-methylchrysene interact with {DNA} as
both a planar and a nonplanar polycyclic aromatic
hydrocarbon? {Quantum} mechanical studies",
journal = j-IJQC,
volume = "88",
number = "1",
pages = "99--106",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10115",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Apr 12 06:54:30 MDT 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/89015695/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/89015695/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=89015695&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Llorens:2002:ISE,
author = "Oriol Llorens and Juan J. Perez and Hugo O. Villar",
title = "Investigation of structural and electronic biases in
mutagenic compounds",
journal = j-IJQC,
volume = "88",
number = "1",
pages = "107--117",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10102",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Apr 12 06:54:30 MDT 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/90010559/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/90010559/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=90010559&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Estiu:2002:TBL,
author = "Guillermina L. Esti{\'u} and Rodolfo M. Rasia and
Julia A. Cricco and Alejandro J. Vila and Michael C.
Zerner",
title = "Is there a bridging ligand in metal-substituted zinc $
\beta $-lactamases? {A} spectroscopic and theoretical
answer",
journal = j-IJQC,
volume = "88",
number = "1",
pages = "118--132",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10098",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Apr 12 06:54:30 MDT 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/90010554/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/90010554/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=90010554&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Alagona:2002:FDA,
author = "Giuliano Alagona and Caterina Ghio and Susanna Monti",
title = "$5$-fluorouracil dimers in aqueous solution: molecular
dynamics in water and continuum solvation",
journal = j-IJQC,
volume = "88",
number = "1",
pages = "133--146",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10079",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Apr 12 06:54:30 MDT 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/91015567/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/91015567/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=91015567&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Pudzianowski:2002:PIB,
author = "Andrew T. Pudzianowski",
title = "A protoporphyrin {IX}-based model for cytochrome
{P-450} iron-binding inhibitors: {SAM1} calculations of
structure and complexation enthalpy",
journal = j-IJQC,
volume = "88",
number = "1",
pages = "147--153",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10080",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Apr 12 06:54:30 MDT 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/89013454/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/89013454/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=89013454&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Tapia:2002:ECT,
author = "O. Tapia and Henk Fidder and Vicent S. Safont and
M{\'o}nica Oliva and Juan Andr{\'e}s",
title = "Enzyme catalysis: {Transition} structures and quantum
dynamical aspects: {Modeling} {Rubisco}'s oxygenation
and carboxylation mechanisms",
journal = j-IJQC,
volume = "88",
number = "1",
pages = "154--166",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10116",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Apr 12 06:54:30 MDT 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/89016141/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/89016141/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=89016141&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Carbo-Dorca:2002:FQQ,
author = "Ramon Carb{\'o}-Dorca and Emili Besal{\'u}",
title = "Fundamental quantum {QSAR (Q$^2$ SAR)} equation:
extensions, nonlinear terms, and generalizations within
extended {Hilbert-Sobolev} spaces",
journal = j-IJQC,
volume = "88",
number = "1",
pages = "167--182",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10081",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Apr 12 06:54:30 MDT 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/89013453/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/89013453/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=89013453&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Harris:2002:CPN,
author = "Danni L. Harris",
title = "Cytochrome {P450nor}: {A} nitric oxide reductase ---
{Structure}, spectra, and mechanism",
journal = j-IJQC,
volume = "88",
number = "1",
pages = "183--200",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10111",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Apr 12 06:54:30 MDT 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/90010557/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/90010557/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=90010557&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Filizola:2002:ABC,
author = "Marta Filizola and Juan J. Perez",
title = "Assessment of the bioactive conformation of the
vasoactive intestinal peptide by computational
methods",
journal = j-IJQC,
volume = "88",
number = "1",
pages = "201--210",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10112",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Apr 12 06:54:30 MDT 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/90510850/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/90510850/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=90510850&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Poulos:2002:CCC,
author = "Thomas L. Poulos and Tiffany Barrows and B. Bhaskar
and Christopher A. Bonagura and Huiying Li",
title = "Coupling crystallography and computational
biochemistry in understanding heme enzyme structure and
function",
journal = j-IJQC,
volume = "88",
number = "1",
pages = "211--219",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10113",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Apr 12 06:54:30 MDT 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/90513474/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/90513474/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=90513474&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Arteca:2002:MPN,
author = "Gustavo A. Arteca and Kalyani Veluri",
title = "Metastability of protein native folds with respect to
global variations in primary sequence",
journal = j-IJQC,
volume = "88",
number = "1",
pages = "220--225",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10095",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Apr 12 06:54:30 MDT 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/89013457/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/89013457/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=89013457&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Woon:2002:IQC,
author = "David E. Woon",
title = "Ab initio quantum chemical studies of reactions in
astrophysical ices. 4. {Reactions} in ices involving
{HCOOH}, {CH$_2$ NH}, {HCN}, {HNC}, {NH$_3$}, and
{H$_2$O}",
journal = j-IJQC,
volume = "88",
number = "1",
pages = "226--235",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10082",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Apr 12 06:54:30 MDT 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/88510649/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/88510649/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=88510649&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Magnuson:2002:MHC,
author = "Eric C. Magnuson and Jessica Koehler and Gene Lamm and
George R. Pack",
title = "{Mg(H$_2$O)$_6^{2+}$}--$ \pi $ (cytosine) interactions
in a {DNA} dodecamer",
journal = j-IJQC,
volume = "88",
number = "1",
pages = "236--243",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10114",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Apr 12 06:54:30 MDT 2002",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
URL = "http://www3.interscience.wiley.com/cgi-bin/abstract/89016143/START;
http://www3.interscience.wiley.com/cgi-bin/fulltext/89016143/FILE?TPL=ftx_start;
http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=89016143&PLACEBO=IE.pdf",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
}
@Article{Niedwieski:2002:SIC,
author = "Antonio Carlos Niedwieski and Ja{\'\i}sa {Fernandes
Soares} and George Jeffery Leigh and F{\'a}bio {Souza
Nunes} and Joaquim {Delphino Da Motta Neto}",
title = "Semiempirical {INDO/S} calculations on the absorption
spectrum of mono- and trinuclear vanadium({II})
complexes",
journal = j-IJQC,
volume = "88",
number = "2",
pages = "245--251",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10131",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Sep 29 18:45:05 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Mar 2002",
}
@Article{Neto:2002:IGC,
author = "A. Canal Neto and F. E. Jorge and M. {De Castro}",
title = "Improved generator coordinate {Hartree--Fock} method
applied to generate {Gaussian} basis sets for the
isoelectronic series of the atoms {He} to {Ne}",
journal = j-IJQC,
volume = "88",
number = "2",
pages = "252--262",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10145",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Sep 29 18:45:05 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Mar 2002",
}
@Article{Lo:2002:CFR,
author = "Shun S. Lo and Daniel A. Morales",
title = "Closed-form rectangular atomic wave functions of an
{$N$}-dimensional atom",
journal = j-IJQC,
volume = "88",
number = "2",
pages = "263--274",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10169",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Sep 29 18:45:05 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Mar 2002",
}
@Article{Hu:2002:EOB,
author = "Haiquan Hu and Zhida Chen",
title = "Effect of the orbitals of the bridging group on
magnetic coupling",
journal = j-IJQC,
volume = "88",
number = "2",
pages = "275--279",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10144",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Sep 29 18:45:05 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 Mar 2002",
}
@Article{V:2002:SEF,
author = "J. C. L{\'o}pez V. and A. L. Rivera and Yu. F. Smirnov
and A. Frank",
title = "Simple evaluation of {Franck--Condon} factors and
non-{Condon} effects in the {Morse} potential",
journal = j-IJQC,
volume = "88",
number = "2",
pages = "280--295",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10142",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Sep 29 18:45:05 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Mar 2002",
}
@Article{Tamm:2002:TSE,
author = "Tarmo Tamm and J{\"u}ri Tamm and Mati Karelson",
title = "Theoretical study of the effect of counterions on the
structure of pyrrole oligomers",
journal = j-IJQC,
volume = "88",
number = "2",
pages = "296--301",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10171",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Sep 29 18:45:05 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Mar 2002",
}
@Article{Avram:2002:JTA,
author = "N. M. Avram and Gh. E. Dr{\=a}g{\=a}nescu and M. R.
Kibler",
title = "{$ E \otimes \epsilon $} {Jahn--Teller} anharmonic
coupling for an octahedral system",
journal = j-IJQC,
volume = "88",
number = "3",
pages = "303--309",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10183",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Sep 29 18:45:06 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Apr 2002",
}
@Article{Modal:2002:TDF,
author = "Chandan Kumar Modal and S. P. Bhattacharyya",
title = "Time-dependent {Fourier} grid {Hamiltonian} method for
studying the curve crossing dynamics: {Dynamics} of
predissociation of {NaI}",
journal = j-IJQC,
volume = "88",
number = "3",
pages = "310--316",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10148",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Sep 29 18:45:06 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Apr 2002",
}
@Article{Morales:2002:BTE,
author = "Daniel A. Morales",
title = "Bounds for the total {$ \pi $}-electron energy",
journal = j-IJQC,
volume = "88",
number = "3",
pages = "317--330",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10180",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Sep 29 18:45:06 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Apr 2002",
}
@Article{Gong:2002:ETS,
author = "Xue Dong Gong and He Ming Xiao and Pin Gao and He
Tian",
title = "Effect of trimethylsilyl substitution on the structure
and properties of phthalocyanine: {A} density
functional theory study",
journal = j-IJQC,
volume = "88",
number = "3",
pages = "331--341",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10168",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Sep 29 18:45:06 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Apr 2002",
}
@Article{Hernandez:2002:TSM,
author = "J. M. Hern{\'a}ndez and Ana M. Herrera and J.
Garc{\'\i}a-Serrano and J. F. Rivas-Silva",
title = "Theoretical study of
$p$-methacryloyl-aminophenylarsonic acid",
journal = j-IJQC,
volume = "88",
number = "3",
pages = "342--346",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10184",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Sep 29 18:45:06 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Apr 2002",
}
@Article{Bi:2002:SMM,
author = "Siwei Bi and Chengbu Liu and Changqiao Zhang",
title = "Structural modeling and magnetostructural correlations
for heterobinuclear {Cu(II)--Ni(II)} complex",
journal = j-IJQC,
volume = "88",
number = "3",
pages = "347--354",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10172",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Sep 29 18:45:06 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Apr 2002",
}
@Article{Fartaria:2002:EPB,
author = "Rui P. S. Fartaria and Fernando M. S. Silva Fernandes
and Filomena F. M. Freitas and Pedro C. R. Rodrigues",
title = "Erratum: {Phase behavior of C$_{60}$ by computer
simulation using ab-initio interaction potential}",
journal = j-IJQC,
volume = "88",
number = "3",
pages = "355--355",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10216",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Sep 29 18:45:06 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
note = "See \cite{Fartaria:2001:PBC}.",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Apr 2002",
}
@Article{Tchougreeff:2002:I,
author = "Andrei L. Tchougr{\'e}eff",
title = "Introduction",
journal = j-IJQC,
volume = "88",
number = "4",
pages = "357--357",
day = "15",
month = jun,
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10101",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Sep 29 18:45:07 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Apr 2002",
}
@Article{Sokolov:2002:RAV,
author = "Alexey V. Sokolov",
title = "Radical addition to the vinyl {C$ \equiv $C} bond:
{Quantum} chemistry model of the reaction",
journal = j-IJQC,
volume = "88",
number = "4",
pages = "358--369",
day = "15",
month = jun,
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10173",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Sep 29 18:45:07 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Apr 2002",
}
@Article{Sinitsky:2002:ECF,
author = "A. V. Sinitsky and M. B. Darhovskii and A. L.
Tchougr{\'e}eff and I. A. Misurkin",
title = "Effective crystal field for trivalent first transition
row ions",
journal = j-IJQC,
volume = "88",
number = "4",
pages = "370--379",
day = "15",
month = jun,
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10174",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Sep 29 18:45:07 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Apr 2002",
}
@Article{Pupyshev:2002:HFT,
author = "Vladimir I. Pupyshev",
title = "{Hellmann--Feynman} theorem near the threshold",
journal = j-IJQC,
volume = "88",
number = "4",
pages = "380--391",
day = "15",
month = jun,
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10175",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Sep 29 18:45:07 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Apr 2002",
}
@Article{Torrens:2002:CKS,
author = "F. Torrens",
title = "Computing the {Kekul{\'e}} structure count for
alternant hydrocarbons",
journal = j-IJQC,
volume = "88",
number = "4",
pages = "392--397",
day = "15",
month = jun,
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10176",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Sep 29 18:45:07 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Apr 2002",
}
@Article{Cheranovskii:2002:ESE,
author = "V. O. Cheranovskii and E. V. Ezerskaya and I.
{\"O}zkan",
title = "Energy spectrum of extended {Hubbard} model with
spin-dependent hopping and related spin ladder model",
journal = j-IJQC,
volume = "88",
number = "4",
pages = "398--402",
day = "15",
month = jun,
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10177",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Sep 29 18:45:07 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Apr 2002",
}
@Article{Tokmachev:2002:GMM,
author = "A. M. Tokmachev and A. L. Tchougr{\'e}eff",
title = "Generic molecular mechanics as based on local quantum
description of molecular electronic structure",
journal = j-IJQC,
volume = "88",
number = "4",
pages = "403--413",
day = "15",
month = jun,
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10178",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Sep 29 18:45:07 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Apr 2002",
}
@Article{Bataev:2002:FFS,
author = "Vadim A. Bataev and Eugeniy K. Dolgov and Alexandr V.
Abramenkov and Vladimir I. Pupyshev and Igor A.
Godunov",
title = "Features of the fluorine-substituted acetaldehydes
dynamics in the low-lying electronic states: {Quantum}
mechanical study of the {CHF$_2$CHO} molecule lowest
excited singlet state",
journal = j-IJQC,
volume = "88",
number = "4",
pages = "414--425",
day = "15",
month = jun,
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10179",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Sep 29 18:45:07 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Apr 2002",
}
@Article{Zaitsevskii:2002:IQC,
author = "Andr{\'e}i Zaitsevskii and Christian Teichteil",
title = "Ab initio quasirelativistic calculations on electronic
transitions in {ICl} by the multireference many-body
perturbation theory",
journal = j-IJQC,
volume = "88",
number = "4",
pages = "426--432",
day = "15",
month = jun,
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10190",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Sep 29 18:45:07 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Apr 2002",
}
@Article{Timokhina:2002:IQC,
author = "Helen N. Timokhina and Alexander A. Ovchinnikov and
Konstantin V. Bozhenko",
title = "Ab initio quantum chemical calculations of a cluster
{C$_8$H$_{12}$}",
journal = j-IJQC,
volume = "88",
number = "4",
pages = "433--435",
day = "15",
month = jun,
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10191",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Sep 29 18:45:07 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Apr 2002",
}
@Article{Timoshkin:2002:RBE,
author = "A. Y. Timoshkin and E. I. Davydova and T. N.
Sevastianova and A. V. Suvorov and H. F. Schaefer",
title = "Relationship between the energy of donor--acceptor
bond and the reorganization energy in molecular
complexes",
journal = j-IJQC,
volume = "88",
number = "4",
pages = "436--440",
day = "15",
month = jun,
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10073",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Sep 29 18:45:07 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Apr 2002",
}
@Article{Sheka:2002:HSS,
author = "Elena F. Sheka and Ekaterina A. Nikitina and Valentin
A. Zayets and Ilya Ya. Ginzburg",
title = "High-spin silicon fullerene {Si$_{60}$} and its
oligomers",
journal = j-IJQC,
volume = "88",
number = "4",
pages = "441--448",
day = "15",
month = jun,
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10192",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Sep 29 18:45:07 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 Apr 2002",
}
@Article{Berzigiyarov:2002:NPC,
author = "Parvaz K. Berzigiyarov and Valentin A. Zayets and Ilya
Ya. Ginzburg and Vladimir F. Razumov and Elena F.
Sheka",
title = "{NANOPACK}: {Parallel} codes for semiempirical quantum
chemical calculations of large systems in the $ s p$-
and $ s p d$-basis",
journal = j-IJQC,
volume = "88",
number = "4",
pages = "449--462",
day = "15",
month = jun,
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10193",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Sep 29 18:45:07 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 Apr 2002",
}
@Article{Dolin:2002:QCF,
author = "S. P. Dolin and A. A. Levin and T. Yu. Mikhailova and
M. V. Solin and L. I. Trakhtenberg",
title = "Quantum chemistry of ferroelectric solids:
{Electronic} structures and peculiar behavior of
zero-dimensional {K$_3$H(SO$_4$)$_2$}-like materials",
journal = j-IJQC,
volume = "88",
number = "4",
pages = "463--471",
day = "15",
month = jun,
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10223",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Sep 29 18:45:07 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Apr 2002",
}
@Article{Evarestov:2002:EEC,
author = "R. A. Evarestov and A. I. Panin",
title = "Effects of electronic correlation on local properties
of electronic structure of {TiO$_2$} and {Ti$_2$O$_3$}
crystals: {DFT} and post-{HF} approaches",
journal = j-IJQC,
volume = "88",
number = "4",
pages = "472--480",
day = "15",
month = jun,
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10194",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Sep 29 18:45:07 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 Apr 2002",
}
@Article{Beregovaya:2002:PES,
author = "Irina V. Beregovaya and Lyudmila N. Shchegoleva",
title = "Potential energy surfaces of fluorobenzene radical
anions",
journal = j-IJQC,
volume = "88",
number = "4",
pages = "481--488",
day = "15",
month = jun,
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10195",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Sep 29 18:45:07 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Apr 2002",
}
@Article{Mikheikin:2002:RMO,
author = "I. D. Mikheikin and I. K. Vorontsova and I. A.
Abronin",
title = "Reactivity of molecular oxygen on the surface of ionic
crystals",
journal = j-IJQC,
volume = "88",
number = "4",
pages = "489--495",
day = "15",
month = jun,
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10196",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Sep 29 18:45:07 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 Apr 2002",
}
@Article{Novakovskaya:2002:HEN,
author = "Yulia V. Novakovskaya and Nikolai F. Stepanov",
title = "Hydrated electron: {Nonempirical} cluster approach",
journal = j-IJQC,
volume = "88",
number = "4",
pages = "496--506",
day = "15",
month = jun,
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10197",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Sep 29 18:45:07 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Apr 2002",
}
@Article{Khrustov:2002:MGF,
author = "V. F. Khrustov and D. E. Kostychev",
title = "Multiconfigurational {Green}'s function approach with
quasidegenerate perturbation theory",
journal = j-IJQC,
volume = "88",
number = "4",
pages = "507--518",
day = "15",
month = jun,
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10198",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Sep 29 18:45:07 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 Apr 2002",
}
@Article{Liverts:2002:UCS,
author = "E. Z. Liverts",
title = "Unconventional consideration of the symmetry
properties --- New techniques and computer codes:
{Application} for high-temperature superconductors",
journal = j-IJQC,
volume = "88",
number = "4",
pages = "519--524",
day = "15",
month = jun,
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10199",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Sep 29 18:45:07 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 Apr 2002",
}
@Article{Vasyukov:2002:ISF,
author = "V. N. Vasyukov and V. A. Shapovalov and V. P. Dyakonov
and A. F. Dmitruk and E. I. Aksimentjeva and H.
Szymczak and S. Piechota",
title = "Investigation of structure of {Fe$^3 + $} magnetic
center in polyparaphenylene",
journal = j-IJQC,
volume = "88",
number = "4",
pages = "525--529",
day = "15",
month = jun,
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10200",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Sep 29 18:45:07 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 Apr 2002",
}
@Article{Timofeeva:2002:RPD,
author = "L. M. Timofeeva and Y. A. Vasilieva and N. A.
Kleshcheva and G. L. Gromova and D. A. Topchiev",
title = "Radical polymerization of diallylamine compounds:
{From} quantum chemical modeling to controllable
synthesis of high-molecular-weight polymers",
journal = j-IJQC,
volume = "88",
number = "5",
pages = "531--541",
day = "20",
month = jun,
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10205",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Sep 29 18:45:09 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 May 2002",
}
@Article{Kobychev:2002:TAP,
author = "Vladimir B. Kobychev and Nadezhda M. Vitkovskaya and
Irina L. Zaytseva and Elena Yu. Larionova and Boris A.
Trofimov",
title = "Theoretical analysis of pyrrole anions addition to
carbon disulfide and carbon dioxide",
journal = j-IJQC,
volume = "88",
number = "5",
pages = "542--548",
day = "20",
month = jun,
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10206",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Sep 29 18:45:09 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 May 2002",
}
@Article{Burewicz:2002:CVT,
author = "Andrzej Burewicz and Nikodem Miranowicz",
title = "Categorization of visualization tools in aspects of
chemical research and education",
journal = j-IJQC,
volume = "88",
number = "5",
pages = "549--563",
day = "20",
month = jun,
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10207",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Sep 29 18:45:09 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 May 2002",
}
@Article{Morozov:2002:MVI,
author = "V. A. Morozov and Y. M. Dubina",
title = "Modeling of vibronic interaction and chaotic dynamics
in electronic and nuclear subsystems of molecules",
journal = j-IJQC,
volume = "88",
number = "5",
pages = "564--569",
day = "20",
month = jun,
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10208",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Sep 29 18:45:09 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 May 2002",
}
@Article{Yakushevich:2002:MIM,
author = "Ludmila V. Yakushevich",
title = "Modeling the internal mobility of the molecule of
{DNA}",
journal = j-IJQC,
volume = "88",
number = "5",
pages = "570--578",
day = "20",
month = jun,
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10209",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Sep 29 18:45:09 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 May 2002",
}
@Article{Kabanov:2002:PHB,
author = "Artem V. Kabanov and Vladislav M. Komarov",
title = "Polymorphism of hydrogen bonding in the short double
helixes of oligonucleotides: {Semiempirical} quantum
chemical study",
journal = j-IJQC,
volume = "88",
number = "5",
pages = "579--587",
day = "20",
month = jun,
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10210",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Sep 29 18:45:09 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 May 2002",
}
@Article{Darhovskii:2002:HMM,
author = "M. B. Darhovskii and M. G. Razumov and I. V. Pletnev
and A. L. Tchougr{\'e}eff",
title = "Hybrid molecular mechanics: {For} effective crystal
field method for modeling potential energy surfaces of
transition metal complexes",
journal = j-IJQC,
volume = "88",
number = "5",
pages = "588--605",
day = "20",
month = jun,
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10211",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Sep 29 18:45:09 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 May 2002",
}
@Article{Korolkov:2002:ESA,
author = "Dimitry V. Korolkov and Olga V. Sizova",
title = "Electronic structure of adamantane",
journal = j-IJQC,
volume = "88",
number = "5",
pages = "606--613",
day = "20",
month = jun,
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10054",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Sep 29 18:45:09 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Apr 2002",
}
@Article{Skorobogatov:2002:DKF,
author = "G. A. Skorobogatov",
title = "Deduction of the {Klein--Fock--Gordon} equation from a
non-{Markovian} stochastic equation for real pure-jump
process",
journal = j-IJQC,
volume = "88",
number = "5",
pages = "614--623",
day = "20",
month = jun,
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10212",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Sep 29 18:45:09 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 May 2002",
}
@Article{Kalninsh:2002:EEA,
author = "K. K. Kalninsh and A. F. Podolsky",
title = "Electronic excitation in anionic polymerization of
butadiene: {Nonempirical} calculations of reaction
complexes",
journal = j-IJQC,
volume = "88",
number = "5",
pages = "624--633",
day = "20",
month = jun,
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10213",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Sep 29 18:45:09 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 May 2002",
}
@Article{Chuev:2002:QMS,
author = "Gennady N. Chuev and D. M. Schrader and Sergey V.
Stepanov and Vsevolod M. Byakov",
title = "Quantum mechanics of solvated complexes: {A} test for
positronium",
journal = j-IJQC,
volume = "88",
number = "5",
pages = "634--641",
day = "20",
month = jun,
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10214",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Sep 29 18:45:09 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 May 2002",
}
@Article{Smirnov:2002:WTA,
author = "V. P. Smirnov and R. A. Evarestov and D. E. Usvyat",
title = "{Wannier}-type atomic functions and chemical bonding
in crystals",
journal = j-IJQC,
volume = "88",
number = "5",
pages = "642--651",
day = "20",
month = jun,
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10215",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Sep 29 18:45:09 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 May 2002",
}
@Article{Budyka:2002:CMC,
author = "Mikhayl F. Budyka and Tatyana S. Zyubina and Alexander
G. Ryabenko",
title = "Computer modeling of {C$_2$} cluster addition to
fullerene {C$_{60}$}",
journal = j-IJQC,
volume = "88",
number = "5",
pages = "652--662",
day = "20",
month = jun,
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10217",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Sep 29 18:45:09 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 May 2002",
}
@Article{Ragazzi:2002:IMM,
author = "Massimo Ragazzi and Paola Carbone and Dino R. Ferro",
title = "Ab initio molecular modeling of {$^{13}$C NMR}
chemical shifts of polymers. 1. {Ethylene--norbornene}
copolymers",
journal = j-IJQC,
volume = "88",
number = "5",
pages = "663--669",
day = "20",
month = jun,
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10055",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Sep 29 18:45:09 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Apr 2002",
}
@Article{Fleisher:2002:TIB,
author = "M. Fleisher and V. Stonkus and L. Leite and E.
Lukevics",
title = "Theoretical investigations of 1,4-butanediol and
2-butene-1,4-diol cyclodehydration using postprocessing
visualization of quantum chemical calculation data",
journal = j-IJQC,
volume = "88",
number = "5",
pages = "670--675",
day = "20",
month = jun,
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10218",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Sep 29 18:45:09 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 May 2002",
}
@Article{Nikiforov:2002:CPS,
author = "I. S. Nikiforov and D. A. Filippov",
title = "Calculation of a power spectrum and definition of wave
functions of an ion {Cr$^{3+}$} in antiferromagnetic
crystal {Cr$_2$O$_3$} in the model of a crystalline
field",
journal = j-IJQC,
volume = "88",
number = "5",
pages = "676--680",
day = "20",
month = jun,
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10219",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Sep 29 18:45:09 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 May 2002",
}
@Article{Mosyagin:2002:GMC,
author = "N. S. Mosyagin and A. V. Titov and R. J. Buenker and
H.-P. Liebermann and A. B. Alekseyev",
title = "{GRECP\slash MRD-CI} calculations on the {Hg} atom and
{HgH} molecule",
journal = j-IJQC,
volume = "88",
number = "5",
pages = "681--686",
day = "20",
month = jun,
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10220",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Sep 29 18:45:09 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 May 2002",
}
@Article{Isaev:2002:GMC,
author = "T. A. Isaev and N. S. Mosyagin and A. V. Titov and A.
B. Alekseyev and R. J. Buenker",
title = "{GRECP\slash 5e-MRD-CI} calculation of the electronic
structure of {PbH}",
journal = j-IJQC,
volume = "88",
number = "5",
pages = "687--690",
day = "20",
month = jun,
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10221",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Sep 29 18:45:09 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 May 2002",
}
@Article{Bandyopadhyay:2002:EIM,
author = "K. Bandyopadhyay and K. Bhattacharyya and A. K.
Bhattacharya",
title = "Exploiting the interdependence of maximum entropy
parameters in eigenvalue problems",
journal = j-IJQC,
volume = "88",
number = "6",
pages = "691--700",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10147",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Sep 29 18:45:10 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Apr 2002",
}
@Article{Harris:2002:AET,
author = "Frank E. Harris",
title = "Analytic evaluation of two-center {STO} electron
repulsion integrals via ellipsoidal expansion",
journal = j-IJQC,
volume = "88",
number = "6",
pages = "701--734",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10181",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Sep 29 18:45:10 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Apr 2002",
}
@Article{Yalcin:2002:PHA,
author = "Zeynel Yal{\c{c}}in and Mehmet {\c{S}}im{\c{s}}ek",
title = "Potential harmonic approximation in atomic three-body
systems with {Fues--Kratzer}-type potential",
journal = j-IJQC,
volume = "88",
number = "6",
pages = "735--741",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10170",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Sep 29 18:45:10 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Apr 2002",
}
@Article{Bancewicz:2002:SDD,
author = "Ma{\l}gorzata Bancewicz",
title = "Spectral density distribution moments of a
{Hamiltonian} of {$N$} coupled {Morse} oscillators:
{The} large-{$N$} limit",
journal = j-IJQC,
volume = "88",
number = "6",
pages = "742--749",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10182",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Sep 29 18:45:10 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 Apr 2002",
}
@Article{Martinez-Magadan:2002:EQM,
author = "J. M. Mart{\'\i}nez-Magad{\'a}n and A. Cu{\'a}n and M.
Castro",
title = "An embedded {QM\slash MM} study for different
{SiO$_2$} \slash {Al$_2$O$_3$} ratios of the {HZSM-5}
zeolite and for their interaction with $n$-heptane",
journal = j-IJQC,
volume = "88",
number = "6",
pages = "750--766",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10203",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Thu Sep 29 18:45:10 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 May 2002",
}
@Article{Palafox:2002:TQC,
author = "M. Alcolea Palafox and J. L. N{\'u}{\~n}ez and M.
Gil",
title = "Theoretical quantum chemical study of benzoic acid:
{Geometrical} parameters and vibrational wavenumbers",
journal = j-IJQC,
volume = "89",
number = "1",
pages = "1--24",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10202",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:02:57 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 May 2002",
}
@Article{Palafox:2002:QCS,
author = "Mauricio Alcolea Palafox and Nerea Iza and Manuel Gil
and Jos{\'e} Lu{\'\i}s N{\'u}{\~n}ez",
title = "Quantum chemical study of several monocyclic complex $
\beta $-lactam {C-3}, {C-4}, and {N}-derivatives, and $
\beta $-ring model molecules",
journal = j-IJQC,
volume = "89",
number = "1",
pages = "25--47",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10204",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:02:57 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 May 2002",
}
@Article{Salva:2002:TST,
author = "Antoni Salv{\`a} and Josefa Donoso and Juan Frau and
Francisco Mu{\~n}oz",
title = "Theoretical studies on transimination of vitamin {B6}
analogs",
journal = j-IJQC,
volume = "89",
number = "1",
pages = "48--56",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10188",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:02:57 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 May 2002",
}
@Article{Nikolaev:2002:SPP,
author = "A. V. Nikolaev and P. N. Dyachkov",
title = "Solution of periodic {Poisson}'s equation and the
{Hartree--Fock} approach for solids with extended
electron states: {Application} to linear augmented
plane wave method",
journal = j-IJQC,
volume = "89",
number = "2",
pages = "57--85",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10189",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:02:58 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
note = "See erratum \cite{Nikolaev:2003:ESP}.",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 May 2002",
}
@Article{Molawi:2002:LRD,
author = "Kian Molawi and Aron J. Cohen and Nicholas C. Handy",
title = "Left--right and dynamic correlation",
journal = j-IJQC,
volume = "89",
number = "2",
pages = "86--93",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10299",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:02:58 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Jun 2002",
}
@Article{Nicolaides:2002:TAN,
author = "Cleanthes A. Nicolaides",
title = "Time asymmetry, nonexponential decay, and complex
eigenvalues in the theory and computation of resonance
states",
journal = j-IJQC,
volume = "89",
number = "2",
pages = "94--105",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10186",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:02:58 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Jun 2002",
}
@Article{Tian:2002:PTM,
author = "Shan Xi Tian and Ke Zun Xu",
title = "Prototropic tautomers of 5-methylcytosine and enthalpy
changes of their protonation, deprotonation, and
deamination: {Hybrid} density functional {B3LYP}
study",
journal = j-IJQC,
volume = "89",
number = "2",
pages = "106--120",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10185",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:02:58 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Jun 2002",
}
@Article{Salter:2002:TCP,
author = "Edward A. Salter and A. Wierzbicki",
title = "Two charged particles in a two-dimensional well",
journal = j-IJQC,
volume = "89",
number = "3",
pages = "121--128",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10303",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:02:58 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Jun 2002",
}
@Article{Matamala:2002:DCQ,
author = "Adelio R. Matamala",
title = "Discrete and continuum quantum states for the
{Kratzer} oscillator",
journal = j-IJQC,
volume = "89",
number = "3",
pages = "129--134",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10201",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:02:58 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Jul 2002",
}
@Article{Castro:2002:MSC,
author = "Alexandre T. Castro and Jose D. Figueroa-Villar",
title = "Molecular structure, conformational analysis and
charge distribution of pralidoxime: {Ab} initio and
{DFT} studies",
journal = j-IJQC,
volume = "89",
number = "3",
pages = "135--146",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10302",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:02:58 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 Jun 2002",
}
@Article{Palafox:2002:SPM,
author = "M. Alcolea Palafox and M. Gil and J. L. N{\'u}{\~n}ez
and G. Tardajos",
title = "Study of phenothiazine and {$N$}-methyl phenothiazine
by infrared, {Raman}, $^1${H}-, and $^{13}${C}-{NMR}
spectroscopies",
journal = j-IJQC,
volume = "89",
number = "3",
pages = "147--171",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10314",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:02:58 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 Jun 2002",
}
@Article{Persson:2002:QCP,
author = "Petter Persson and Sten Lunell and Lars Ojam{\"a}e",
title = "Quantum chemical prediction of the adsorption
conformations and dynamics at {HCOOH}-covered
{ZnO(1010)} surfaces",
journal = j-IJQC,
volume = "89",
number = "3",
pages = "172--180",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10316",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:02:58 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "9 Jul 2002",
}
@Article{Delchev:2002:PPS,
author = "Yavor Delchev and Alia Tadjer",
title = "Preface: {Proceedings of the Sixth European Workshop
on Quantum Systems in Chemistry and Physics}",
journal = j-IJQC,
volume = "89",
number = "4",
pages = "181--182",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10300",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 17:21:37 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "9 Jul 2002",
}
@Article{Anonymous:2002:LPb,
author = "Anonymous",
title = "List of the participants",
journal = j-IJQC,
volume = "89",
number = "4",
pages = "183--189",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10301",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 17:21:37 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 Jun 2002",
}
@Article{Halasz:2002:TBF,
author = "G. J. Hal{\'a}sz and {\'A}. Vib{\'o}k and S. Suhai and
I. Mayer",
title = "Toward a {BSSE}-free description of strongly
interacting systems",
journal = j-IJQC,
volume = "89",
number = "4",
pages = "190--197",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10286",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 17:21:37 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Jul 2002",
}
@Article{Hubac:2002:PCM,
author = "I. Huba{\'c} and P. Mach and S. Wilson",
title = "A posteriori corrections to multireference limited
configuration interaction based on a
{Brillouin--Wigner} perturbative analysis",
journal = j-IJQC,
volume = "89",
number = "4",
pages = "198--207",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10288",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 17:21:37 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Jun 2002",
}
@Article{Li:2002:VPV,
author = "Jiabo Li and Roy McWeeny",
title = "{VB2000}: {Pushing} valence bond theory to new
limits",
journal = j-IJQC,
volume = "89",
number = "4",
pages = "208--216",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10293",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 17:21:37 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 Jul 2002",
}
@Article{Kuleff:2002:FSM,
author = "A. I. Kuleff and Y. I. Delchev and P. Tz. Yotov and
Tz. Mineva and J. Maruani",
title = "Formulation of {Strutinsky}'s method for atomic
systems in the extended {Kohn--Sham} scheme",
journal = j-IJQC,
volume = "89",
number = "4",
pages = "217--226",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10290",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 17:21:37 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Jul 2002",
}
@Article{Quiney:2002:DEA,
author = "H. M. Quiney and V. N. Glushkov and S. Wilson",
title = "The {Dirac} equation in the algebraic approximation:
{VIII}. {Comparison} of finite basis set and finite
element molecular {Dirac--Hartree--Fock} calculations
for the {H$_2$}, {LiH}, and {BH} ground states",
journal = j-IJQC,
volume = "89",
number = "4",
pages = "227--236",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10294",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 17:21:37 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Jul 2002",
}
@Article{Glushkov:2002:DGB,
author = "V. N. Glushkov and S. Wilson",
title = "Distributed {Gaussian} basis sets: {Variationally}
optimized $s$-type sets for {H$_2$}, {LiH}, and {BH}",
journal = j-IJQC,
volume = "89",
number = "4",
pages = "237--247",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10295",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 17:21:37 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Jun 2002",
}
@Article{Mladenov:2002:QCS,
author = "Iva{\"\i}lo M. Mladenov",
title = "Quantization on curved surfaces",
journal = j-IJQC,
volume = "89",
number = "4",
pages = "248--254",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10292",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 17:21:37 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Jul 2002",
}
@Article{Kryachko:2002:ESD,
author = "Eugene S. Kryachko and Ant{\'o}nio J. C. Varandas",
title = "Existence of strictly diabatic basis sets for the
two-state problem",
journal = j-IJQC,
volume = "89",
number = "4",
pages = "255--259",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10297",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 17:21:37 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "9 Jul 2002",
}
@Article{Tsaune:2002:VPG,
author = "A. Y. Tsaune and Y. A. Podolyak and V. N. Glushkov and
M. P. D'Yachenko",
title = "Variational problem for ground and excited rovibronic
states on the basis of a molecular {Hamiltonian} in the
principal central axes",
journal = j-IJQC,
volume = "89",
number = "4",
pages = "260--267",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10269",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 17:21:37 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Jul 2002",
}
@Article{Kaplan:2002:PEP,
author = "I. G. Kaplan",
title = "Is the {Pauli} exclusive principle an independent
quantum mechanical postulate?",
journal = j-IJQC,
volume = "89",
number = "4",
pages = "268--276",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10276",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 17:21:37 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Jul 2002",
}
@Article{Aquilanti:2002:HHP,
author = "Vincenzo Aquilanti and Andrea Beddoni and Andrea
Lombardi and Robert Littlejohn",
title = "Hyperspherical harmonics for polyatomic systems:
{Basis} set for kinematic rotations",
journal = j-IJQC,
volume = "89",
number = "4",
pages = "277--291",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10278",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 17:21:37 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Jul 2002",
}
@Article{Rashev:2002:CSA,
author = "Svetoslav Rashev",
title = "Complex symmetrized analysis of benzene vibrations",
journal = j-IJQC,
volume = "89",
number = "4",
pages = "292--298",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10280",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 17:21:37 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Jul 2002",
}
@Article{Bonatsos:2002:SDH,
author = "Dennis Bonatsos and D. Lenis and P. P. Raychev and P.
A. Terziev",
title = "Supershells in deformed harmonic oscillators and
atomic clusters",
journal = j-IJQC,
volume = "89",
number = "4",
pages = "299--312",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10282",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 17:21:37 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Jul 2002",
}
@Article{Bittner:2002:RQH,
author = "Eric R. Bittner and Jeremy B. Maddox and Irene
Burghardt",
title = "Relaxation of quantum hydrodynamic modes",
journal = j-IJQC,
volume = "89",
number = "4",
pages = "313--321",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10283",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 17:21:37 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Jul 2002",
}
@Article{Tergiman:2002:CTM,
author = "Y. S. Tergiman and F. Fraija and M. C.
Bacchus-Montabonel",
title = "Charge transfer mechanism in {N$^{4+}$} $+$ {He} and
{B$^{3+}$} $+$ {He\slash H$_2$} ion--atom\slash
molecule collisions",
journal = j-IJQC,
volume = "89",
number = "4",
pages = "322--328",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10285",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 17:21:37 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Jun 2002",
}
@Article{Kryachko:2002:MOR,
author = "Eugene S. Kryachko and Oksana Tishchenko and Minh Tho
Nguyen",
title = "Mechanism of the oxidation reaction of {Cu} with
{N$_2$O} via nonadiabatic electron transfer",
journal = j-IJQC,
volume = "89",
number = "4",
pages = "329--340",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10296",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 17:21:37 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "9 Jul 2002",
}
@Article{Quinet:2002:IFD,
author = "Olivier Quinet and Beno{\^\i}t Champagne",
title = "Investigation of the frequency-dispersion effects on
the {Raman} spectra of small polyenes",
journal = j-IJQC,
volume = "89",
number = "4",
pages = "341--348",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10270",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 17:21:37 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Jul 2002",
}
@Article{Shidlovskaya:2002:IEM,
author = "E. K. Shidlovskaya",
title = "Improved embedded molecular cluster model",
journal = j-IJQC,
volume = "89",
number = "4",
pages = "349--370",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10284",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 17:21:37 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Jul 2002",
}
@Article{Andreev:2002:MMH,
author = "A. G. Andreev and M. Georgiev and M. S. Mladenova and
V. Krastev",
title = "Magnetic moments of hindered rotators by off-center
impurity ions",
journal = j-IJQC,
volume = "89",
number = "4",
pages = "371--376",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10287",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 17:21:37 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Jun 2002",
}
@Article{Bonatsos:2002:DSE,
author = "D. Bonatsos and A. I. Kuleff and J. Maruani and P. P.
Raychev and P. A. Terziev",
title = "Derivation of shell effects and magic numbers in metal
clusters by the application of {Strutinsky}'s method to
the {Clemenger--Nilsson} and $q$-deformed {$3$-D}
harmonic oscillator models",
journal = j-IJQC,
volume = "89",
number = "4",
pages = "377--388",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10291",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 17:21:37 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Jul 2002",
}
@Article{Markovits:2002:TIZ,
author = "A. Markovits and C. Minot",
title = "Theoretical investigation of the {Ziegler--Natta}
catalysis in heterogeneous conditions",
journal = j-IJQC,
volume = "89",
number = "4",
pages = "389--396",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10268",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 17:21:37 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Jul 2002",
}
@Article{Ivanova:2002:TSI,
author = "A. Ivanova and A. Tadjer and B. Radoev",
title = "Theoretical study of insoluble polymer monolayers",
journal = j-IJQC,
volume = "89",
number = "4",
pages = "397--404",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10279",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 17:21:37 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Jul 2002",
}
@Article{Andreev:2002:VPS,
author = "A. G. Andreev and M. D. Ivanovich and M. Georgiev",
title = "Vibronic polarons: {Self-trapping}, local rotation,
and band features",
journal = j-IJQC,
volume = "89",
number = "4",
pages = "405--418",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10281",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 17:21:37 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Jul 2002",
}
@Article{Hoffmann:2002:WCD,
author = "Marcin Hoffmann and Jacek Rychlewski",
title = "When, in the context of drug design, can a fluorine
atom successfully substitute a hydroxyl group?",
journal = j-IJQC,
volume = "89",
number = "4",
pages = "419--427",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10277",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 17:21:37 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Jul 2002",
}
@Article{Temme:2002:SSC,
author = "F. P. Temme",
title = "Structural signs and carrier completeness of
{Liouvillian} quasiparticle algebras: {Dual} group
invariants for explicit {$ {\cal S}_n $}-auxiliary
tensor labels via projective mappings applicable to
{[A]$_{n \leq 20}$} {NMR} spin ensembles",
journal = j-IJQC,
volume = "89",
number = "5",
pages = "429--440",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10311",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:02:58 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Jul 2002",
}
@Article{Tran:2002:LBK,
author = "Fabien Tran and Tomasz A. Weso{\l}owski",
title = "Link between the kinetic- and exchange-energy
functionals in the generalized gradient approximation",
journal = j-IJQC,
volume = "89",
number = "5",
pages = "441--446",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10306",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:02:58 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Jul 2002",
}
@Article{Celik:2002:NMS,
author = "Ercan {\c{C}}elik and Erdal Karaduman and Mustafa
Bayram",
title = "Numerical method to solve chemical
differential-algebraic equations",
journal = j-IJQC,
volume = "89",
number = "5",
pages = "447--451",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10305",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:02:58 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Jul 2002",
}
@Article{Jacquemin:2002:CEL,
author = "Denis Jacquemin and Joseph G. Fripiat and Beno{\^\i}t
Champagne",
title = "Convergence of exchange lattice summations in
direct-space polymer calculations",
journal = j-IJQC,
volume = "89",
number = "5",
pages = "452--463",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10304",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:02:58 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Jul 2002",
}
@Article{Buck:2002:CGC,
author = "Henk Buck",
title = "Calculated geometries and charge distributions of $ 4
n $ and $ 4 n + 2 $ $ \pi $-ring systems linked with
{$-$CH}: {An} asymmetric versus symmetric $ \pi
$-delocalization",
journal = j-IJQC,
volume = "89",
number = "5",
pages = "464--476",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10347",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:02:58 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Jul 2002",
}
@Article{Fomina:2002:CCF,
author = "Lioudmila Fomina and Abraham Reyes and Serguei
Fomine",
title = "Complexes of {C60} fullerene with simple donor
molecules: {Theoretical} study",
journal = j-IJQC,
volume = "89",
number = "5",
pages = "477--483",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10317",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:02:58 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Jul 2002",
}
@Article{Su:2002:QCS,
author = "Zhongmin Su and Yongqing Qiu and Hongmei Zhao and
Rongshun Wang and Ruifeng Zhang and Jiacong Shen",
title = "Quantum chemical study on ferromagnetic property on
the {N,N}-dimethylaniline dimer radical cation",
journal = j-IJQC,
volume = "89",
number = "5",
pages = "484--488",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10318",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:02:58 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 Jul 2002",
}
@Article{Alexander:2002:CUL,
author = "S. A. Alexander and R. L. Coldwell",
title = "Computing upper and lower bounds using {Monte Carlo}
methods",
journal = j-IJQC,
volume = "89",
number = "6",
pages = "489--493",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10320",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:02:58 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 Jul 2002",
}
@Article{Recamier:2002:CSA,
author = "J. R{\'e}camier and P. Garc{\'\i}a de Le{\'o}n and R.
J{\'a}uregui and A. Frank and O. Casta{\~n}os",
title = "Coherent states for anharmonic diatomic molecules",
journal = j-IJQC,
volume = "89",
number = "6",
pages = "494--502",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10322",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:02:58 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 Jul 2002",
}
@Article{Rees:2002:SH,
author = "D. Rees and G. G. Hall",
title = "Space hybrids",
journal = j-IJQC,
volume = "89",
number = "6",
pages = "503--513",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10334",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:02:58 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 Aug 2002",
}
@Article{Anguiano:2002:ISC,
author = "A. Anguiano and A. Cruz and V. Bertin and E. Poulain
and S. Castillo",
title = "Ab initio study of the {CuPt$_3$} cluster with {H$_2$}
interaction",
journal = j-IJQC,
volume = "89",
number = "6",
pages = "514--524",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10310",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:02:58 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 Jul 2002",
}
@Article{Branda:2002:DSE,
author = "M. M. Branda and N. J. Castellani and S. H. Tarulli
and O. V. Quinzani and E. J. Baran and R. H.
Contreras",
title = "{DFT} study of electronic structure of saccharin,
thiosaccharin, and their respective ions: {Effects} of
metal coordination on thiosaccharinate electronic
structure",
journal = j-IJQC,
volume = "89",
number = "6",
pages = "525--534",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10308",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:02:58 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 Jul 2002",
}
@Article{Srikanth:2002:RES,
author = "K. Srikanth and V. R. Marathe and Manoj K. Mishra",
title = "Role of electronic structure of ruthenium polypyridyl
dyes in the photoconversion efficiency of
dye-sensitized solar cells: {Semiempirical}
investigation",
journal = j-IJQC,
volume = "89",
number = "6",
pages = "535--549",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10321",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:02:58 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Aug 2002",
}
@Article{Zhou:2002:DFC,
author = "Zhengyu Zhou and Yuhui Qu and Aiping Fu and Benni Du
and Faxin He and Hongwei Gao",
title = "Density functional complete study of hydrogen bonding
between the water molecule and the hydroxyl radical
{(H$_2$O\dottedbond{}HO)}",
journal = j-IJQC,
volume = "89",
number = "6",
pages = "550--558",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10315",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:02:58 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 Jul 2002",
}
@Article{Anonymous:2002:POL,
author = "Anonymous",
title = "{Per-Olov L{\"o}wdin} curriculum vitae",
journal = j-IJQC,
volume = "90",
number = "1",
pages = "1--11",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10096",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:20 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Jun 2002",
}
@Article{Ohrn:2002:I,
author = "N. Yngve {\"O}hrn and John R. Sabin",
title = "Introduction",
journal = j-IJQC,
volume = "90",
number = "1",
pages = "12--13",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.930",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:20 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 May 2002",
}
@Article{Mujica:2002:PTT,
author = "Vladimiro Mujica and Mark A. Ratner and Osvaldo
Goscinski",
title = "Partitioning technique and transport across molecular
interfaces: {Many}-body effects",
journal = j-IJQC,
volume = "90",
number = "1",
pages = "14--19",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.926",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:20 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Jun 2002",
}
@Article{Surjan:2002:CDP,
author = "P{\'e}ter R. Surj{\'a}n and {\'A}gnes Szabados",
title = "Constant denominator perturbative schemes and the
partitioning technique",
journal = j-IJQC,
volume = "90",
number = "1",
pages = "20--26",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.935",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:20 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 May 2002",
}
@Article{Bandyopadhyay:2002:LPT,
author = "S. K. Bandyopadhyay and K. Bhattacharyya",
title = "Logarithmic perturbation theory: {A} reappraisal",
journal = j-IJQC,
volume = "90",
number = "1",
pages = "27--36",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.993",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:20 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Feb 2002",
}
@Article{Fernandez:2002:CPT,
author = "Francisco M. Fern{\'a}ndez",
title = "On canonical perturbation theory in classical
mechanics",
journal = j-IJQC,
volume = "90",
number = "1",
pages = "37--41",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10066",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:20 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Nov 2001",
}
@Article{Bracken:2002:EQM,
author = "Paul Bracken and Jiri {\v{C}}{\'\i}{\v{z}}ek",
title = "Evaluation of quantum mechanical perturbative sums in
terms of quadratic surds and their use in the
approximation of $ \zeta (3) / \pi^3 $",
journal = j-IJQC,
volume = "90",
number = "1",
pages = "42--53",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1803",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:20 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 Mar 2002",
}
@Article{Adams:2002:IPT,
author = "William H. Adams",
title = "Intermolecular perturbation theory applied to an
exactly solvable model",
journal = j-IJQC,
volume = "90",
number = "1",
pages = "54--62",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.977",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:20 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Feb 2002",
}
@Article{Mayer:2002:LMS,
author = "I. Mayer",
title = "On {L{\"o}wdin}'s method of symmetric
orthogonalization",
journal = j-IJQC,
volume = "90",
number = "1",
pages = "63--65",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.981",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:20 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Feb 2002",
}
@Article{Sutcliffe:2002:SOP,
author = "Brian Sutcliffe",
title = "Some observations on {P.-O. L{\"o}wdin}'s definition
of a molecule",
journal = j-IJQC,
volume = "90",
number = "1",
pages = "66--79",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1819",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:20 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Dec 2001",
}
@Article{Allen:2002:LCO,
author = "Leland C. Allen and Eugene T. Knight",
title = "The {L{\"o}wdin} challenge: {Origin} of the $ n +
\ell, n $ ({Madelung}) rule for filling the orbital
configurations of the periodic table",
journal = j-IJQC,
volume = "90",
number = "1",
pages = "80--88",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.965",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:20 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Jun 2002",
}
@Article{Mayer:2002:HFM,
author = "I. Mayer",
title = "{Hermitian} {Fock} matrix in the chemical
{Hamiltonian} approach: {Fulfilling L{\"o}wdin}'s
prediction",
journal = j-IJQC,
volume = "90",
number = "1",
pages = "89--91",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.982",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:20 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Feb 2002",
}
@Article{Weniger:2002:ATT,
author = "Ernst Joachim Weniger",
title = "Addition theorems as three-dimensional {Taylor}
expansions. {II}. {B} functions and other exponentially
decaying functions",
journal = j-IJQC,
volume = "90",
number = "1",
pages = "92--104",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.948",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:20 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "9 May 2002",
}
@Article{Harris:2002:CBA,
author = "Frank E. Harris",
title = "Cumulant-based approximations to reduced density
matrices",
journal = j-IJQC,
volume = "90",
number = "1",
pages = "105--113",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.997",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:20 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 Feb 2002",
}
@Article{Guseinov:2002:NCO,
author = "I. I. Guseinov",
title = "New complete orthonormal sets of exponential-type
orbitals and their application to translation of
{Slater} orbitals",
journal = j-IJQC,
volume = "90",
number = "1",
pages = "114--118",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.927",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:20 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 Aug 2002",
}
@Article{Safouhi:2002:TCN,
author = "Hassan Safouhi and Philip Hoggan",
title = "Three-center nuclear attraction, three-center
two-electron {Coulomb} and hybrid integrals over {B}
functions evaluated using the nonlinear {S}
transformation",
journal = j-IJQC,
volume = "90",
number = "1",
pages = "119--135",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.962",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:20 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Apr 2002",
}
@Article{Oztekin:2002:CNA,
author = "E. {\"O}ztekin and S. {\"O}zcan and M. Orbay and M.
Yavuz",
title = "Calculation of nuclear-attraction and modified overlap
integrals using {Gegenbauer} coefficients",
journal = j-IJQC,
volume = "90",
number = "1",
pages = "136--143",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.983",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:20 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Feb 2002",
}
@Article{Blinder:2002:SSE,
author = "S. M. Blinder",
title = "Structure and self-energy of the electron",
journal = j-IJQC,
volume = "90",
number = "1",
pages = "144--147",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1806",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:20 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Sep 2001",
}
@Article{Bochicchio:2002:SEO,
author = "Roberto C. Bochicchio and Horacio Grinberg",
title = "Self-energy operator and self-energy fields in
many-body systems: {Liouvillian} approach",
journal = j-IJQC,
volume = "90",
number = "1",
pages = "148--154",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10097",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:20 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Jan 2002",
}
@Article{Temme:2002:SAU,
author = "F. P. Temme",
title = "{SU(3)$ \times {\cal S}_{20} $} algebras for uniform
spin-1 ensembles on {[$^2$H$^{12}$C]}$_{20}$, or
{[$^{14}$N]$_{20}$}, dodecahedrane-type lattices and
analogous isotopomeric {[M$_{20} $$ ^12$C$ _40$]} met -
carb subensembles: {M} - based cardinalities and
completeness of {${\cal S}_{20}$ } spin irreps, via
hierarchical {${\cal C}^{\lambda \vdash(n =
20)\colon(M)}$ } designs of polyhedral combinatorics",
journal = j-IJQC,
volume = "90",
number = "1",
pages = "155--165",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.942",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:20 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
note = "See erratum \cite{Temme:2004:ESA}.",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 May 2002",
}
@Article{Babic:2002:RDM,
author = "D. Babi{\'c} and D. J. Klein and I. Lukovits and S.
Nikoli{\'c} and N. Trinajsti{\'c}",
title = "Resistance-distance matrix: {A} computational
algorithm and its application",
journal = j-IJQC,
volume = "90",
number = "1",
pages = "166--176",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10057",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:20 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Dec 2001",
}
@Article{Whitten:2002:BEI,
author = "J. L. Whitten",
title = "Bounds on electrostatic interactions",
journal = j-IJQC,
volume = "90",
number = "1",
pages = "177--182",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.986",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:20 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 Feb 2002",
}
@Article{Molski:2002:GEP,
author = "Marcin Molski and Jerzy Konarski",
title = "A generalized expansion of the potential energy of
diatomic molecules",
journal = j-IJQC,
volume = "90",
number = "1",
pages = "183--187",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.978",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:20 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Feb 2002",
}
@Article{Nandy:2002:SDH,
author = "Subhajit Nandy and Pinaki Chaudhury and S. P.
Bhattacharyya",
title = "Stochastic diagonalization of {Hamiltonian}: {A}
genetic algorithm-based approach",
journal = j-IJQC,
volume = "90",
number = "1",
pages = "188--194",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.995",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:20 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Mar 2002",
}
@Article{Ilarraza-Lomeli:2002:CME,
author = "A. C. Ilarraza-Lomel{\'\i} and M. N.
Vald{\'e}s-Mart{\'\i}nez and A. L. Salas-Brito and R.
P. Mart{\'\i}nez-y-Romero and H. N.
N{\'u}{\~n}ez-Y{\'e}pez",
title = "Calculation of matrix elements in relativistic quantum
mechanics",
journal = j-IJQC,
volume = "90",
number = "1",
pages = "195--201",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10099",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:20 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
note = "See erratum \cite{Ilarraza-Lomeli:2003:ECM}.",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Jan 2002",
}
@Article{Schmidt:2002:HOB,
author = "P. P. Schmidt",
title = "Harmonic oscillator basis functions and {Gaussian}
model potentials for the analysis of anharmonic
vibrations",
journal = j-IJQC,
volume = "90",
number = "1",
pages = "202--226",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10046",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:20 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Nov 2001",
}
@Article{Mathar:2002:MCT,
author = "Richard J. Mathar",
title = "Mutual conversion of three flavors of {Gaussian} type
orbitals",
journal = j-IJQC,
volume = "90",
number = "1",
pages = "227--243",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10085",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:20 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
note = "See erratum \cite{Mathar:2010:EMC}.",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Jan 2002",
}
@Article{Neto:2002:HAG,
author = "A. Canal Neto and F. E. Jorge and R. Centoducatte",
title = "Highly accurate {Gaussian} basis sets for some
14-electron diatomic systems",
journal = j-IJQC,
volume = "90",
number = "1",
pages = "244--249",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10106",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:20 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Jan 2002",
}
@Article{Jankowski:2002:MSI,
author = "K. Jankowski and K. Rubiniec",
title = "Model study of the impact of orbital choice on the
accuracy of coupled-cluster energies. {IV}.
{Single}-reference-state methods in applications to
excited states",
journal = j-IJQC,
volume = "90",
number = "1",
pages = "250--261",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10074",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:20 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Dec 2001",
}
@Article{Nesbet:2002:TFT,
author = "R. K. Nesbet",
title = "{Thomas--Fermi} theory revisited",
journal = j-IJQC,
volume = "90",
number = "1",
pages = "262--265",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10061",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:20 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Nov 2001",
}
@Article{Englman:2002:HCF,
author = "R. Englman and A. Yahalom and M. Baer",
title = "Hierarchical construction of finite diabatic sets by
{Mathieu} functions",
journal = j-IJQC,
volume = "90",
number = "1",
pages = "266--272",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10086",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:20 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Dec 2001",
}
@Article{Ohsaku:2002:QED,
author = "Tadafumi Ohsaku and Shusuke Yamanaka and Daisuke
Yamaki and Kizashi Yamaguchi",
title = "Quantum electrodynamical density-matrix functional
theory and group theoretical consideration of its
solution",
journal = j-IJQC,
volume = "90",
number = "1",
pages = "273--281",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.940",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:20 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "9 May 2002",
}
@Article{Liu:2002:RGA,
author = "Shubin Liu",
title = "Recurrent generation of approximate functionals in
density functional theory",
journal = j-IJQC,
volume = "90",
number = "1",
pages = "282--290",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.939",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:20 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 May 2002",
}
@Article{Massa:2002:NSA,
author = "Lou Massa",
title = "A note suggesting an approximation for the {Hohenberg}
and {Kohn} functional",
journal = j-IJQC,
volume = "90",
number = "1",
pages = "291--293",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.924",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:20 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Jun 2002",
}
@Article{Lindgren:2002:BOD,
author = "Ingvar Lindgren and Sten Salomonson",
title = "{Brueckner} orbitals and density-functional theory",
journal = j-IJQC,
volume = "90",
number = "1",
pages = "294--308",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.944",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:20 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Jun 2002",
}
@Article{Ayers:2002:LKE,
author = "Paul W. Ayers and Robert G. Parr and Agnes Nagy",
title = "Local kinetic energy and local temperature in the
density-functional theory of electronic structure",
journal = j-IJQC,
volume = "90",
number = "1",
pages = "309--326",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.989",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:20 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Mar 2002",
}
@Article{Harbola:2002:MSP,
author = "Manoj K. Harbola and K. D. Sen",
title = "Modified {Slater} potential and its application to the
ground-states and excited-states of atomic systems",
journal = j-IJQC,
volume = "90",
number = "1",
pages = "327--333",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.943",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:20 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "9 May 2002",
}
@Article{Fuentealba:2002:ASD,
author = "P. Fuentealba and Junia Melin",
title = "Atomic spin-density polarization index and atomic
spin-density information entropy distance",
journal = j-IJQC,
volume = "90",
number = "1",
pages = "334--341",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.994",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:20 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Feb 2002",
}
@Article{Ziesche:2002:CMH,
author = "P. Ziesche",
title = "Cumulant 2-matrix of the high-density electron gas and
the density matrix functional theory",
journal = j-IJQC,
volume = "90",
number = "1",
pages = "342--354",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.969",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:20 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Mar 2002",
}
@Article{Herbert:2002:CTE,
author = "John M. Herbert and John E. Harriman",
title = "Comparison of two-electron densities reconstructed
from one-electron density matrices",
journal = j-IJQC,
volume = "90",
number = "1",
pages = "355--369",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.966",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:20 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 Apr 2002",
}
@Article{Yamaguchi:2002:AIS,
author = "Kizashi Yamaguchi and Takashi Kawakami and Yu Takano
and Yasutaka Kitagawa and Yoshifumi Yamashita and
Harunori Fujita",
title = "Analytical and ab initio studies of effective exchange
interactions, polyradical character, unpaired electron
density, and information entropy in radical clusters
{(R)$_N$}: {Allyl} radical cluster {$ (N = 2 {\rm -
-}10)$} and hydrogen radical cluster {$ (N = 50)$}",
journal = j-IJQC,
volume = "90",
number = "1",
pages = "370--385",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.979",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:20 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Mar 2002",
}
@Article{Nasluzov:2002:DFE,
author = "Vladimir A. Nasluzov and Vladimir V. Rivanenkov and
Alexey M. Shor and Konstantin M. Neyman and Uwe
Birkenheuer and Notker R{\"o}sch",
title = "Density functional embedded cluster calculations on
{Lewis} acid centers of the {$ \alpha
$-Al$_2$O$_3$}(0001) surface: {Adsorption} of a {CO}
probe",
journal = j-IJQC,
volume = "90",
number = "1",
pages = "386--402",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.988",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:20 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 Jan 2002",
}
@Article{Charro:2002:STE,
author = "E. Charro and I. Mart{\'\i}n",
title = "Systematic trends in {E2} transitions along the sodium
isoelectronic sequence",
journal = j-IJQC,
volume = "90",
number = "1",
pages = "403--409",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10030",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:20 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Oct 2001",
}
@Article{Ishikawa:2002:ELP,
author = "Yasuyuki Ishikawa and Marius J. Vilkas",
title = "Energy levels of the 4 s$^2$ 4 p$^2$ states of
germanium and germaniumlike ions",
journal = j-IJQC,
volume = "90",
number = "1",
pages = "410--418",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10107",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:20 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Jan 2002",
}
@Article{Lohr:2002:MLT,
author = "Lawrence L. Lohr and S. M. Blinder",
title = "Models for low-temperature helium dimers and trimers",
journal = j-IJQC,
volume = "90",
number = "1",
pages = "419--423",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1807",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:20 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Oct 2001",
}
@Article{Shapley:2002:IPG,
author = "Warwick A. Shapley and Jeffrey R. Reimers and Noel S.
Hush",
title = "{INDO}\slash {S} parameters for gold",
journal = j-IJQC,
volume = "90",
number = "1",
pages = "424--438",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10058",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:20 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Dec 2001",
}
@Article{Beck:2002:ICE,
author = "Donald R. Beck",
title = "Important correlation effects for the {Er$^{3+}$ $ 4
f^{114}$S$_{3 / 2}$ $ \rightarrow $ $^4$I$_{15 / 2}$}
laser transition energy",
journal = j-IJQC,
volume = "90",
number = "1",
pages = "439--444",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.991",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:20 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 Jan 2002",
}
@Article{Gross:2002:CDA,
author = "Kevin C. Gross and Paul G. Seybold and Christopher M.
Hadad",
title = "Comparison of different atomic charge schemes for
predicting p {K$_a$} variations in substituted anilines
and phenols",
journal = j-IJQC,
volume = "90",
number = "1",
pages = "445--458",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10108",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:20 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Jan 2002",
}
@Article{Politzer:2002:AME,
author = "Peter Politzer and Pat Lane and Monica C. Concha",
title = "Atomic and molecular energies in terms of
electrostatic potentials at nuclei",
journal = j-IJQC,
volume = "90",
number = "1",
pages = "459--463",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10105",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:20 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Jan 2002",
}
@Article{Lazzeretti:2002:NES,
author = "Paolo Lazzeretti",
title = "Nuclear electromagnetic shieldings via charge and
current density functions",
journal = j-IJQC,
volume = "90",
number = "1",
pages = "464--471",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.999",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:20 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Feb 2002",
}
@Article{Bruna:2002:THC,
author = "Pablo J. Bruna and Friedrich Grein",
title = "Trends in hyperfine coupling constants and
electron-spin $g$ factors for {$X$} diatomics with $1$,
$3$, and $5$ valence electrons",
journal = j-IJQC,
volume = "90",
number = "1",
pages = "472--481",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.996",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:20 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 Feb 2002",
}
@Article{Karamanis:2002:EQH,
author = "Panaghiotis Karamanis and George Maroulis",
title = "Electric quadrupole and hexadecapole moments for
{X$_2$ C CX$_2$}, {X} = {H}, {F}, {Cl}, {Br}, and {I}",
journal = j-IJQC,
volume = "90",
number = "2",
pages = "483--490",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.941",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:21 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 May 2002",
}
@Article{Sen:2002:SDQ,
author = "K. D. Sen and B. Mayer and P. C. Schmidt and Jorge
Garza and Rubicelia Vargas and Alberto Vela",
title = "Static dipole and quadrupole polarizability of
confined hydrogen atom with {$ Z = N / 3 (N = 1 {\rm -
-} 5) $}",
journal = j-IJQC,
volume = "90",
number = "2",
pages = "491--496",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.946",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:21 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "9 May 2002",
}
@Article{Soscun:2002:IDF,
author = "Humberto Sosc{\'u}n and Javier Hern{\'a}ndez and
Ram{\'o}n Escobar and Carlos Toro-Mendoza and
Ysa{\'\i}as Alvarado and Alan Hinchliffe",
title = "Ab initio and density functional theory calculations
of the dipole polarizability and the second dipole
hyperpolarizability of benzene",
journal = j-IJQC,
volume = "90",
number = "2",
pages = "497--506",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.931",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:21 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "9 Aug 2002",
}
@Article{Liao:2002:SSS,
author = "Hsin-Yi Liao and San-Yan Chu",
title = "Structural symmetry study of some bis-adduct of an
acceptor with two donors",
journal = j-IJQC,
volume = "90",
number = "2",
pages = "507--515",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.929",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:21 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Jun 2002",
}
@Article{Sorensen:2002:VSC,
author = "Thomas E. Sorensen and Walter B. England",
title = "Valence states of the cyano radical {Feynman}'s way",
journal = j-IJQC,
volume = "90",
number = "2",
pages = "516--533",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.928",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:21 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 May 2002",
}
@Article{Doerksen:2002:BOH,
author = "Robert J. Doerksen and Ajit J. Thakkar",
title = "Bond orders in heteroaromatic rings",
journal = j-IJQC,
volume = "90",
number = "2",
pages = "534--540",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.998",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:21 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 Feb 2002",
}
@Article{Larin:2002:DBC,
author = "Alexander V. Larin and Dmitrii N. Trubnikov and Daniel
P. Vercauteren",
title = "Differences between the {CO} and {NO} properties for
stability of alkali metal complexes {Me(XO)$_n^+$}, {X
$=$ C or N}",
journal = j-IJQC,
volume = "90",
number = "2",
pages = "541--548",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.984",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:21 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Feb 2002",
}
@Article{Sakai:2002:TAC,
author = "Shogo Sakai",
title = "Theoretical analysis of cyclic reaction mechanisms of
two ethylenes",
journal = j-IJQC,
volume = "90",
number = "2",
pages = "549--554",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10062",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:21 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Dec 2001",
}
@Article{Benkova:2002:RCO,
author = "Zuzana Benkova and Juraj K{\'o}{\v{n}}a and Gudrun
Gann and Walter M. F. Fabian",
title = "Redox chemistry of organoselenium compounds: {Ab}
initio and density functional theory calculations on
model systems for transition states and intermediates
of the redox cycle of selenoenzymes",
journal = j-IJQC,
volume = "90",
number = "2",
pages = "555--565",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.971",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:21 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 Feb 2002",
}
@Article{Lee:2002:IRR,
author = "H. Y. Lee and A. M. Mebel and S. H. Lin",
title = "An ab {initio\slash Rice--Ramsperger--Kassel--Marcus}
study of photodissociation of carbonyl cyanide",
journal = j-IJQC,
volume = "90",
number = "2",
pages = "566--574",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.937",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:21 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 May 2002",
}
@Article{Martins:2002:TIS,
author = "J{\~a}o B. L. Martins and Marco A. Perez and Carlos H.
T. P. Silva and C. A. Taft and M. Arissawa and Elson
Longo and P. C. Mello and Fulvia M. L. G. Stamato and
J. G. R. Tostes",
title = "Theoretical ab initio study of ranitidine",
journal = j-IJQC,
volume = "90",
number = "2",
pages = "575--586",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.987",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:21 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Feb 2002",
}
@Article{Delhalle:2002:ECE,
author = "Joseph Delhalle and Joseph G. Fripiat and Frank E.
Harris",
title = "Exchange contributions in the electronic structure of
systems with {1D-periodicity}: {Importance} and
computation",
journal = j-IJQC,
volume = "90",
number = "2",
pages = "587--593",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10047",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:21 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Oct 2001",
}
@Article{Jug:2002:GPB,
author = "Karl Jug and Bernd Zimmermann and Andreas M.
K{\"o}ster",
title = "Growth pattern and bonding of copper clusters",
journal = j-IJQC,
volume = "90",
number = "2",
pages = "594--602",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.976",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:21 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 Feb 2002",
}
@Article{DeOliveira:2002:SEP,
author = "Marcos A. {De Oliveira} and H{\'e}lio F. {Dos Santos}
and Wagner B. {De Almeida}",
title = "Structure and electronic properties of cyanothiophene
derivatives: {A} theoretical ab initio and {DFT}
study",
journal = j-IJQC,
volume = "90",
number = "2",
pages = "603--610",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10041",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:21 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Oct 2001",
}
@Article{Malli:2002:PER,
author = "Gulzari L. Malli",
title = "Prediction of the existence of radon carbonyl:
{RnCO}",
journal = j-IJQC,
volume = "90",
number = "2",
pages = "611--615",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.963",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:21 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Apr 2002",
}
@Article{Jensen:2002:BQS,
author = "Morten {\O}stergaard Jensen and Thorstein
Thorsteinsson and Aage E. Hansen",
title = "Benzocyclobutadiene: {The} question of structures,
magnetic shieldings, and aromatic character",
journal = j-IJQC,
volume = "90",
number = "2",
pages = "616--628",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.990",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:21 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Feb 2002",
}
@Article{Boudreaux:2002:QSM,
author = "Edward A. Boudreaux and Eric Baxter",
title = "{QR}--{SCMEH}--{MO} calculations on {NdO} and {UO}",
journal = j-IJQC,
volume = "90",
number = "2",
pages = "629--633",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.973",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:21 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 May 2002",
}
@Article{Quintao:2002:TSH,
author = "Andr{\'e}a Dias Quint{\~a}o and Kaline Coutinho and
Sylvio Canuto",
title = "Theoretical study of the hydrogen bond interaction
between methylene blue and water and possible role on
energy transfer for photodynamics",
journal = j-IJQC,
volume = "90",
number = "2",
pages = "634--640",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10059",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:21 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Feb 2002",
}
@Article{Alagona:2002:III,
author = "Giuliano Alagona and Caterina Ghio",
title = "Interplay of intra- and intermolecular {H}-bonds for
the addition of a water molecule to the neutral and
{N}-protonated forms of noradrenaline",
journal = j-IJQC,
volume = "90",
number = "2",
pages = "641--656",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.964",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:21 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Apr 2002",
}
@Article{Goodman:2002:DDE,
author = "Lionel Goodman and Vojislava Pophristic and Windy
Wang",
title = "Does digermane exhibit free rotation? {A} test of
barrier theory",
journal = j-IJQC,
volume = "90",
number = "2",
pages = "657--662",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.961",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:21 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Apr 2002",
}
@Article{Liao:2002:ESE,
author = "Hsin-Yi Liao and Ming-Der Su and San-Yan Chu",
title = "An examination of substituent effects on the
stabilization of a silicon--selenium double bond",
journal = j-IJQC,
volume = "90",
number = "2",
pages = "663--668",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.953",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:21 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "9 Aug 2002",
}
@Article{Duan:2002:DMI,
author = "Guilin Duan and Vedene H. {Smith, Jr.} and Donald F.
Weaver",
title = "Data mining, ab initio, and molecular mechanics study
on conformation of phenylalanine and its interaction
with neighboring backbone amide groups in proteins",
journal = j-IJQC,
volume = "90",
number = "2",
pages = "669--683",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.956",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:21 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 Mar 2002",
}
@Article{Porter:2002:OTV,
author = "L. E. Porter",
title = "Observed trends in values of target mean excitation
energy and {Barkas}-effect parameter extracted from
stopping power measurements",
journal = j-IJQC,
volume = "90",
number = "2",
pages = "684--688",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10063",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:21 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Nov 2001",
}
@Article{Boczar:2002:TMI,
author = "Marek Boczar and Marek J. W{\'o}jcik and Krzysztof
Szczeponek and Dorota Jamr{\'o}z and Susumu Ikeda",
title = "Theoretical modeling of infrared spectra of
salicylaldehyde and its deuterated derivatives",
journal = j-IJQC,
volume = "90",
number = "2",
pages = "689--698",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.934",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:21 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 May 2002",
}
@Article{Yannouleas:2002:MFM,
author = "Constantine Yannouleas and Uzi Landman",
title = "Magnetic-field manipulation of chemical bonding in
artificial molecules",
journal = j-IJQC,
volume = "90",
number = "2",
pages = "699--708",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.980",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:21 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Feb 2002",
}
@Article{Kirtman:2002:CPH,
author = "Bernard Kirtman and Beno{\^\i}t Champagne and Feng
Long Gu and David M. Bishop",
title = "Coupled-perturbed {Hartree--Fock} treatment of
infinite periodic systems: {Application} to static
polarizabilities and hyperpolarizabilities of
polydiacetylene, polybutatriene, and interacting pairs
of polyacetylene chains",
journal = j-IJQC,
volume = "90",
number = "2",
pages = "709--718",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.951",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:21 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 May 2002",
}
@Article{Scofield:2002:QDM,
author = "D. F. Scofield and T. C. Collins",
title = "Quantum dynamical manifolds: {Applications} to
excitonic coupled high temperature superconductivity",
journal = j-IJQC,
volume = "90",
number = "2",
pages = "719--750",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.936",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:21 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 May 2002",
}
@Article{Pascual:2002:NGS,
author = "Jos{\'e} Luis Pascual and Zoila Barandiar{\'a}n and
Luis Seijo",
title = "On the nature of the ground state of {Cr(V)} defects
in {YVO$_4$}: {An} ab initio model potential
embedded-cluster study",
journal = j-IJQC,
volume = "90",
number = "2",
pages = "751--758",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.925",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:21 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Jun 2002",
}
@Article{Micha:2002:DDM,
author = "David A. Micha and Brian Thorndyke",
title = "Dissipative dynamics in many-atom systems: {A} density
matrix treatment",
journal = j-IJQC,
volume = "90",
number = "2",
pages = "759--771",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.945",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:21 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Jun 2002",
}
@Article{Okuno:2002:TEE,
author = "Yoshishige Okuno and Shinro Mashiko",
title = "A theory of excitation--energy transfer regarded as
nonadiabatic transition and its comparison to
{F{\"o}rster}'s theory",
journal = j-IJQC,
volume = "90",
number = "2",
pages = "772--777",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10048",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:21 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 Oct 2001",
}
@Article{Paikeday:2002:PPA,
author = "Joseph M. Paikeday and Jason Alexander",
title = "Polarization potential for e-argon scattering by
differential scattering minimization at intermediate
energies",
journal = j-IJQC,
volume = "90",
number = "2",
pages = "778--785",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.932",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:21 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 May 2002",
}
@Article{FernandesdeOliveira:2002:MDS,
author = "C{\'e}sar Augusto {Fernandes de Oliveira} and
Cristiano Ruch Werneck Guimar{\~a}es and Ricardo Bicca
de Alencastro",
title = "Molecular dynamics study on liquid 1-octanol. {Part}
2. {Water}-saturated 1-octanol solution",
journal = j-IJQC,
volume = "90",
number = "2",
pages = "786--791",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.992",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:21 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Feb 2002",
}
@Article{Ritchie:2002:UFF,
author = "Burke Ritchie and Merle E. Riley",
title = "Use of fast {Fourier} transform computational methods
in electron scattering",
journal = j-IJQC,
volume = "90",
number = "2",
pages = "792--798",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.938",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:21 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "9 May 2002",
}
@Article{Chernyak:2002:GPC,
author = "Vladimir Chernyak and Shaul Mukamel",
title = "Geometric picture for coupled electron--nuclear
dynamics",
journal = j-IJQC,
volume = "90",
number = "2",
pages = "799--811",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.949",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:21 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Jun 2002",
}
@Article{Datta:2002:RDP,
author = "Sambhu N. Datta and Anirban Misra",
title = "Relativistic dynamics of positronium atom in uniform
magnetic field",
journal = j-IJQC,
volume = "90",
number = "2",
pages = "812--821",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.972",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:21 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Mar 2002",
}
@Article{Doruker:2002:IFD,
author = "Pemra Doruker and Robert L. Jernigan and Isabelle
Navizet and Rigoberto Hernandez",
title = "Important fluctuation dynamics of large protein
structures are preserved upon coarse-grained
renormalization",
journal = j-IJQC,
volume = "90",
number = "2",
pages = "822--837",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.955",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:21 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Mar 2002",
}
@Article{Ladik:2002:HCN,
author = "J. Ladik and Y.-J. Ye",
title = "Hopping conductivity in nucleotide base stacks",
journal = j-IJQC,
volume = "90",
number = "2",
pages = "838--847",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1117",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:21 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 Sep 2001",
}
@Article{Randic:2002:GTC,
author = "Milan Randi{\'c}",
title = "A graph theoretical characterization of proteomics
maps",
journal = j-IJQC,
volume = "90",
number = "2",
pages = "848--858",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10060",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:21 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Dec 2001",
}
@Article{Mercero:2002:AII,
author = "Jose M. Mercero and Jon M. Matxain and Xabier Lopez
and Joseph E. Fowler and Jesus M. Ugalde",
title = "Aluminum {(III)} interactions with the side chains of
aromatic aminoacids",
journal = j-IJQC,
volume = "90",
number = "2",
pages = "859--881",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.952",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:21 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Apr 2002",
}
@Article{Mora:2002:IQM,
author = "M. A. Mora and A. Raya and M. A. Mora-Ramirez",
title = "Ab initio quantum mechanical characterization of
platinum, palladium, and nickel complexes of
{L}-ascorbic acid",
journal = j-IJQC,
volume = "90",
number = "2",
pages = "882--887",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.950",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:21 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 May 2002",
}
@Article{Vasilescu:2002:QMM,
author = "D. Vasilescu and R. Girma",
title = "Quantum molecular modeling of quercetin ---
{Simulation} of the interaction with the free radical
{t-BuOO$^\cdot $}",
journal = j-IJQC,
volume = "90",
number = "2",
pages = "888--902",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1801",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:21 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Mar 2002",
}
@Article{Russo:2002:IBM,
author = "Nino Russo and Emilia Sicilia and Marirosa Toscano and
Andr{\`e} Grand",
title = "On the interaction between manganese cation
{(Mn$^{2+}$)} and the nucleic acid bases {(T, U, C, A,
G)} in the gas phase",
journal = j-IJQC,
volume = "90",
number = "2",
pages = "903--909",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.954",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:21 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Apr 2002",
}
@Article{Kryachko:2002:OSP,
author = "Eugene S. Kryachko",
title = "The origin of spontaneous point mutations in {DNA} via
{L{\"o}wdin} mechanism of proton tunneling in {DNA}
base pairs: {Cure} with covalent base pairing",
journal = j-IJQC,
volume = "90",
number = "2",
pages = "910--923",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.975",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:21 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Feb 2002",
}
@Article{Batista:2002:IPC,
author = "H{\'e}lcio J. Batista and Ricardo L. Longo",
title = "Improved point-charge model within the {INDO\slash
S-CI} method for describing the ligand excited states
of lanthanide coordination compounds",
journal = j-IJQC,
volume = "90",
number = "2",
pages = "924--932",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10031",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:21 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Nov 2001",
}
@Article{Chass:2002:TCP,
author = "Gregory A. Chass and Michelle A. Sahai and Jacqueline
M. S. Law and Sandor Lovas and {\"O}d{\"o}n Farkas and
Andras Perczel and Jean-Louis Rivail and Imre G.
Csizmadia",
title = "Toward a computed peptide structure database: {The}
role of a universal atomic numbering system of amino
acids in peptides and internal hierarchy of database",
journal = j-IJQC,
volume = "90",
number = "2",
pages = "933--968",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.947",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:21 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Jul 2002",
}
@Article{Bors:2002:MAP,
author = "Wolf Bors and Snjezana P. Kazazic and Christa Michel
and Vessela D. Kortenska and Kurt Stettmaier and Leo
Klasinc",
title = "Methoxyphenols---antioxidant principles in food plants
and spices: {Pulse} radiolysis, {EPR} spectroscopy, and
density functional theory calculations",
journal = j-IJQC,
volume = "90",
number = "2",
pages = "969--979",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.985",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:21 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Mar 2002",
}
@Article{Guseinov:2002:UAT,
author = "I. I. Guseinov",
title = "Unified analytical treatment of one-electron
multicenter integrals of central and noncentral
potentials over {Slater} orbitals",
journal = j-IJQC,
volume = "90",
number = "2",
pages = "980--985",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.957",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:21 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Apr 2002",
}
@Article{Anonymous:2002:JSKa,
author = "Anonymous",
title = "{J{\'o}zef Stanislaw Kwiatkowski}, photo",
journal = j-IJQC,
volume = "90",
number = "3",
pages = "987--987",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10424",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:22 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Sep 2002",
}
@Article{Szudy:2002:JSS,
author = "J{\'o}zef Szudy",
title = "{J{\'o}zef Stanislaw (``Staszek'') Kwiatkowski}, (1936
to 2000)",
journal = j-IJQC,
volume = "90",
number = "3",
pages = "991--994",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10231",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 Jun 2002",
}
@Article{Person:2002:QME,
author = "Willis B. Person and Krystyna Szczepaniak and Jozef S.
Kwiatkowski",
title = "Quantum mechanical and experimental infrared and
{Raman} studies of 1-methyluracil and its
hydrogen-bonded dimer",
journal = j-IJQC,
volume = "90",
number = "3",
pages = "995--1020",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10261",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Aug 2002",
}
@Article{Bednarz:2002:FCA,
author = "Eugeniusz Bednarz and Miros{\l}aw Bylicki",
title = "Fast convergent approach for computing atomic
resonances",
journal = j-IJQC,
volume = "90",
number = "3",
pages = "1021--1030",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10312",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Aug 2002",
}
@Article{Pittner:2002:FRS,
author = "Ji{\v{r}}{\'\i} Pittner and Petr {\v{C}}{\'a}rsky and
Ivan Huba{\v{c}}",
title = "Four- and 8-reference state-specific
{Brillouin--Wigner} coupled-cluster method: {Study} of
the singlet oxygen",
journal = j-IJQC,
volume = "90",
number = "3",
pages = "1031--1037",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10325",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Aug 2002",
}
@Article{Klos:2002:ICM,
author = "Jacek K{\l}os and Grzegorz Cha{\l}asi{\'n}ski and M.
M. Szcz{\k{e}}{\'s}niak",
title = "Ab initio calculations and modeling of
three-dimensional adiabatic and diabatic potential
energy surfaces of {F($^2$P)\dottedbond{}H$_2$} {($^1
\Sigma^+$)} {van der Waals} complex",
journal = j-IJQC,
volume = "90",
number = "3",
pages = "1038--1048",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10328",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Aug 2002",
}
@Article{Cioslowski:2002:CHR,
author = "Jerzy Cioslowski and Agnieszka Szarecka and David
Moncrieff",
title = "Conformations of the {S$_5^+$} and {S$_6^+$}
homocyclic radical cations",
journal = j-IJQC,
volume = "90",
number = "3",
pages = "1049--1054",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10330",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Aug 2002",
}
@Article{Fabian:2002:SCM,
author = "J{\"u}rgen Fabian and B. Andes {Hess, Jr.}",
title = "Sulfur-containing mesoionic compounds: {Theoretical}
study on structure and properties",
journal = j-IJQC,
volume = "90",
number = "3",
pages = "1055--1063",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10226",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 Jun 2002",
}
@Article{Hess:2002:HSM,
author = "B. Andes {Hess, Jr.}",
title = "1,5-hydrogen shifts in methyl-1,3-cycloheptadienes",
journal = j-IJQC,
volume = "90",
number = "3",
pages = "1064--1070",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10257",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Aug 2002",
}
@Article{Hobza:2002:HIB,
author = "Pavel Hobza",
title = "{N-H\dottedbond{}F} improper blue-shifting {H}-bond",
journal = j-IJQC,
volume = "90",
number = "3",
pages = "1071--1074",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10313",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Aug 2002",
}
@Article{Jaskolski:2002:AM,
author = "W. Jask{\'o}lski and G. W. Bryant and J. Planelles and
M. Zieli{\'n}ski",
title = "Artificial molecules",
journal = j-IJQC,
volume = "90",
number = "3",
pages = "1075--1082",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10331",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Aug 2002",
}
@Article{Janowski:2002:ICN,
author = "Tomasz Janowski and Micha{\l} Jaszu{\'n}ski",
title = "Ab initio calculations of the {NMR} properties of the
{NH$_3$} {\ldots} {HH$_2$ O} complex",
journal = j-IJQC,
volume = "90",
number = "3",
pages = "1083--1090",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10225",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 May 2002",
}
@Article{Karwowski:2002:RBP,
author = "Jacek Karwowski and Norbert Flocke",
title = "Relations between {Pariser--Parr--Pople} and
{Heisenberg} models",
journal = j-IJQC,
volume = "90",
number = "3",
pages = "1091--1098",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10260",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Aug 2002",
}
@Article{Lovallo:2002:IMC,
author = "Christopher C. Lovallo and Mariusz Klobukowski",
title = "Improved model core potentials: {Application} to the
thermochemistry of organoxenon complexes",
journal = j-IJQC,
volume = "90",
number = "3",
pages = "1099--1107",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10256",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Aug 2002",
}
@Article{Berski:2002:CLH,
author = "S{\l}awomir Berski and Zdzis{\l}aw Latajka",
title = "Comparison of lithium and hydrogen bonds in
{(X\dottedbond{}Li\dottedbond{}X)$^-$} and
{(X\dottedbond{}H\dottedbond{}X)$^-$ (X F, Cl and Br)}
complexes: {Topological} analysis of electron
localization function",
journal = j-IJQC,
volume = "90",
number = "3",
pages = "1108--1120",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10227",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 Jun 2002",
}
@Article{Hill:2002:CDI,
author = "Glake A. Hill and Gareth Forde and Leonid Gorb and
Jerzy Leszczynski",
title = "{cis-Diamminedichloropalladium} and its interaction
with guanine and guanine--cytosine base pair",
journal = j-IJQC,
volume = "90",
number = "3",
pages = "1121--1128",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10255",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 Jul 2002",
}
@Article{Ginalski:2002:DCP,
author = "Krzysztof Ginalski and Pawel Grochowski and Bogdan
Lesyng and David Shugar",
title = "{DFT} calculations and parameterization of the
approximate valence bond method to describe the
phosphoryl transfer reaction in a model system",
journal = j-IJQC,
volume = "90",
number = "3",
pages = "1129--1139",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10259",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Aug 2002",
}
@Article{Olbert-Majkut:2002:MID,
author = "Adriana Olbert-Majkut and Zofia Mielke and Robert
Wieczorek and Zdzis{\l}aw Latajka",
title = "Matrix isolation and {DFT} studies of nitrous acid
complexes with nitrogen dioxide",
journal = j-IJQC,
volume = "90",
number = "3",
pages = "1140--1150",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10228",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 Jun 2002",
}
@Article{Struniewicz:2002:TSH,
author = "Cezary Struniewicz and Anne Milet and Joanna Sadlej
and Robert Moszynski",
title = "Theoretical study of the hydrogen chloride
trihydrate",
journal = j-IJQC,
volume = "90",
number = "3",
pages = "1151--1162",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10324",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Aug 2002",
}
@Article{Rostkowska:2002:NMA,
author = "Hanna Rostkowska and Leszek Lapinski and Maciej J.
Nowak and Ludwik Adamowicz",
title = "Normal mode analysis of the vibrational spectrum of
{tropolone---A} molecule with seven-membered ring",
journal = j-IJQC,
volume = "90",
number = "3",
pages = "1163--1173",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10327",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Aug 2002",
}
@Article{Nowak:2002:DFS,
author = "W. Nowak and Y. Ohtsuka and J. Hasegawa and H.
Nakatsuji",
title = "Density functional study on geometry and electronic
structure of nitrile hydratase active site model",
journal = j-IJQC,
volume = "90",
number = "3",
pages = "1174--1187",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10332",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Aug 2002",
}
@Article{Orlikowski:2002:EWR,
author = "Tadeusz Orlikowski",
title = "Energies and widths of the resonance states of the
{He} ion",
journal = j-IJQC,
volume = "90",
number = "3",
pages = "1188--1190",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10258",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Aug 2002",
}
@Article{Sadlej:2002:ISB,
author = "Joanna Sadlej",
title = "Ab initio study of bending modes in water cage
clusters, {(H$_2$ O)$_n$}, n 6--10",
journal = j-IJQC,
volume = "90",
number = "3",
pages = "1191--1205",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10229",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 May 2002",
}
@Article{Smentek:2002:TCE,
author = "Lidia Smentek",
title = "Two-center exchange interactions in rare earth doped
materials",
journal = j-IJQC,
volume = "90",
number = "3",
pages = "1206--1214",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10230",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Aug 2002",
}
@Article{Burcl:2002:ICM,
author = "Rudolf Burcl and M. M. Szcz{\k{e}}{\'s}niak and Jacek
K{\l}os and Grzegorz Cha{\l}asi{\'n}ski and S{\l}awomir
M. Cybulski",
title = "Ab initio calculations and modeling of three-body
forces in {Ar$_2$H$_2$O}",
journal = j-IJQC,
volume = "90",
number = "3",
pages = "1215--1231",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10326",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Aug 2002",
}
@Article{Sindelka:2002:PES,
author = "Milan {\v{S}}indelka and Vladim{\'\i}r {\v{S}}pirko
and Jan Urban and Pavel Mach and Jerzy Leszczynski",
title = "Potential energy surface and ro-vibrational energies
of {Ne} in the ground electronic state",
journal = j-IJQC,
volume = "90",
number = "3",
pages = "1232--1239",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10329",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Aug 2002",
}
@Article{Jansik:2002:DMC,
author = "Branislav Jans{\'\i}k and Vladim{\'\i}r Kell{\"o} and
Miroslav Urban",
title = "Dipole moments calculations of transition metal
mononitrides: {ScN}, {TiN}, {VN}, and {CrN}: {Limits}
of the {CCSD(T)} method",
journal = j-IJQC,
volume = "90",
number = "3",
pages = "1240--1248",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10323",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Aug 2002",
}
@Article{Wybourne:2002:BFO,
author = "Brian G. Wybourne",
title = "Bosons and fermions in a one-dimensional harmonic
oscillator potential",
journal = j-IJQC,
volume = "90",
number = "3",
pages = "1249--1252",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10224",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Jun 2002",
}
@Article{Anonymous:2002:JSKb,
author = "Anonymous",
title = "{J{\'o}zef Stanis{\l}aw Kwiatkowski}: {List} of
publications",
journal = j-IJQC,
volume = "90",
number = "3",
pages = "1253--1264",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10371",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Aug 2002",
}
@Article{Anonymous:2002:I,
author = "Anonymous",
title = "Introduction",
journal = j-IJQC,
volume = "90",
number = "4-5",
pages = "1265--1265",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10428",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 17:26:32 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Oct 2002",
}
@Article{Anonymous:2002:LPc,
author = "Anonymous",
title = "List of participants",
journal = j-IJQC,
volume = "90",
number = "4-5",
pages = "1266--1288",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10445",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 17:26:32 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Oct 2002",
}
@Article{Weatherford:2002:DPD,
author = "Charles A. Weatherford and Eddie Red and Albert {Wynn
III}",
title = "Designer polynomials, discrete variable
representations, and the {Schr{\"o}dinger} equation",
journal = j-IJQC,
volume = "90",
number = "4-5",
pages = "1289--1294",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10356",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 17:26:32 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "9 Oct 2002",
}
@Article{Clementi:2002:HCM,
author = "E. Clementi and G. Corongiu",
title = "{HF}--{CC} model for atoms and molecules",
journal = j-IJQC,
volume = "90",
number = "4-5",
pages = "1295--1308",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10353",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 17:26:32 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Sep 2002",
}
@Article{Surjan:2002:NPT,
author = "P{\'e}ter R. Surj{\'a}n and {\'A}gnes Szabados and
Zsolt Szekeres",
title = "Nonsymmetrical perturbation theory for improving
coupled-cluster wave functions",
journal = j-IJQC,
volume = "90",
number = "4-5",
pages = "1309--1320",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10382",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 17:26:32 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Oct 2002",
}
@Article{Sawae:2002:QRW,
author = "Ryuichi Sawae and Toshio Sakata and Kenichi Takarabe
and Minaru Tei and Youichi Mizuno and Yoshiyuki Mori
and Yoshinori Manmoto",
title = "Quantum random walks on the set of contingency
tables",
journal = j-IJQC,
volume = "90",
number = "4-5",
pages = "1321--1325",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10383",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 17:26:32 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Oct 2002",
}
@Article{Delhalle:2002:VPF,
author = "Joseph Delhalle and Joseph G. Fripiat and Frank E.
Harris",
title = "Virtues and potentialities of the {Fourier} transform
method for electronic structure calculations of {$1$-D}
periodic systems at the {Hartree--Fock} level and
beyond",
journal = j-IJQC,
volume = "90",
number = "4-5",
pages = "1326--1333",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10366",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 17:26:32 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Sep 2002",
}
@Article{Mishra:2002:TSA,
author = "Manoj K. Mishra and Arun Venkatnathan",
title = "Treatment of shape and {Auger} resonances using the
dilated electron propagator",
journal = j-IJQC,
volume = "90",
number = "4-5",
pages = "1334--1347",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10367",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 17:26:32 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Oct 2002",
}
@Article{Donoso:2002:CTB,
author = "Arnaldo Donoso and Craig C. Martens",
title = "Classical trajectory-based approaches to solving the
quantum {Liouville} equation",
journal = j-IJQC,
volume = "90",
number = "4-5",
pages = "1348--1360",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10377",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 17:26:32 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Oct 2002",
}
@Article{Alferova:2002:MEV,
author = "T. Alferova and N. Elander",
title = "{$S$}-matrix expansions in view of complex dilation
theories",
journal = j-IJQC,
volume = "90",
number = "4-5",
pages = "1361--1367",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10368",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 17:26:32 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Sep 2002",
}
@Article{Porter:2002:AMS,
author = "L. E. Porter and J. R{\"a}is{\"a}nen and F. Munnik",
title = "Analysis of measurements of stopping powers of
formvar, polyimide, polysulfone, and vyns for $ 3.6 $
to $ 10.5 $ {MeV} {$^7$Li} ions",
journal = j-IJQC,
volume = "90",
number = "4-5",
pages = "1368--1377",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10378",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 17:26:32 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Oct 2002",
}
@Article{Guillaume:2002:EEF,
author = "Maxime Guillaume and Edith Botek and Beno{\^\i}t
Champagne and Fr{\'e}d{\'e}ric Castet and Laurent
Ducasse",
title = "Electronic excitations and first hyperpolarizability
of 2-methyl-4-nitroaniline clusters",
journal = j-IJQC,
volume = "90",
number = "4-5",
pages = "1378--1387",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10355",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 17:26:32 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "9 Sep 2002",
}
@Article{Larsson:2002:QRC,
author = "Per-Erik Larsson and Nessima Salhi-Benachenhou and
Xicheng Dong and Sten Lunell",
title = "Quadricyclane radical cation isomerization reactions:
a theoretical study",
journal = j-IJQC,
volume = "90",
number = "4-5",
pages = "1388--1395",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10365",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 17:26:32 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Sep 2002",
}
@Article{Hollingsworth:2002:SEE,
author = "Chad A. Hollingsworth and Paul G. Seybold and
Christopher M. Hadad",
title = "Substituent effects on the electronic structure and
{pK$_a$} of benzoic acid",
journal = j-IJQC,
volume = "90",
number = "4-5",
pages = "1396--1403",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10362",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 17:26:32 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Sep 2002",
}
@Article{Neyman:2002:HBE,
author = "Konstantin M. Neyman and Dmitri I. Ganyushin and
{\v{Z}}ilvinas Rinkevi{\v{c}}ius and Notker R{\"o}sch",
title = "Hydrogen-bonding effects on electronic $g$-tensors of
semiquinone anion radicals: {Relativistic} density
functional investigation",
journal = j-IJQC,
volume = "90",
number = "4-5",
pages = "1404--1413",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10354",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 17:26:32 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "9 Sep 2002",
}
@Article{Shillady:2002:ECS,
author = "Donald D. Shillady and John Craig and Sarah Rutan and
Bijan Rao",
title = "Explicitly correlated {SCF} study of anharmonic
vibrations in {(H$_2$O)$_2$}",
journal = j-IJQC,
volume = "90",
number = "4-5",
pages = "1414--1420",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10348",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 17:26:32 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Oct 2002",
}
@Article{Smith:2002:SPH,
author = "Garry T. Smith and Vedene H. {Smith, Jr.} and Alexei
M. Frolov",
title = "Structures and properties of the hydrides of light
elements",
journal = j-IJQC,
volume = "90",
number = "4-5",
pages = "1421--1427",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10349",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 17:26:32 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "9 Sep 2002",
}
@Article{Andre:2002:SAD,
author = "J.-M. Andr{\'e} and J. L. Br{\'e}das and V. Coropceanu
and R. J. Silbey",
title = "Symmetry anomaly in disubstituted benzenes",
journal = j-IJQC,
volume = "90",
number = "4-5",
pages = "1428--1439",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10379",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 17:26:32 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Oct 2002",
}
@Article{Atticks:2002:SRE,
author = "Karissa A. Atticks and Robert K. Bohn and H. Harvey
Michels",
title = "Structure and relative energies of the conformers of
$n$-butyl cyanide and 5-hexynenitrile",
journal = j-IJQC,
volume = "90",
number = "4-5",
pages = "1440--1447",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10360",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 17:26:32 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Oct 2002",
}
@Article{Dorfman:2002:IMB,
author = "Simon Dorfman and David Fuks and Luiz A. C.
Malbouisson and Kleber C. Mundim and Donald E. Ellis",
title = "Influence of many-body interactions on resistance of a
grain boundary with respect to a sliding shift",
journal = j-IJQC,
volume = "90",
number = "4-5",
pages = "1448--1456",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10357",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 17:26:32 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Sep 2002",
}
@Article{Larsson:2002:CMS,
author = "Sven Larsson",
title = "Chemical model for superconductivity",
journal = j-IJQC,
volume = "90",
number = "4-5",
pages = "1457--1469",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10423",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 17:26:32 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Oct 2002",
}
@Article{Boettger:2002:FRD,
author = "J. C. Boettger and A. K. Ray",
title = "Fully relativistic density functional calculations on
hydroxylated actinide oxide surfaces",
journal = j-IJQC,
volume = "90",
number = "4-5",
pages = "1470--1477",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10350",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 17:26:32 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "9 Sep 2002",
}
@Article{Fuks:2002:SPO,
author = "David Fuks and Simon Dorfman and Vlad Liubich and
Larisa Kutsenko",
title = "Site preference occupation of {Ti}, {Ni}, and {Cr} in
{Fe$_3$Al} compound",
journal = j-IJQC,
volume = "90",
number = "4-5",
pages = "1478--1490",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10358",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 17:26:32 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Sep 2002",
}
@Article{Lucas:2002:RSG,
author = "Amand A. Lucas",
title = "{Rosetta Stone} of the genetic language",
journal = j-IJQC,
volume = "90",
number = "4-5",
pages = "1491--1504",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10351",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 17:26:32 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Sep 2002",
}
@Article{Scherlis:2002:EEC,
author = "Dami{\'a}n A. Scherlis and Marcelo A. Mart{\'\i} and
Pablo Ordej{\'o}n and Dar{\'\i}o A. Estrin",
title = "Environment effects on chemical reactivity of heme
proteins",
journal = j-IJQC,
volume = "90",
number = "4-5",
pages = "1505--1514",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10361",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 17:26:32 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Sep 2002",
}
@Article{Hansmann:2002:PFS,
author = "Ulrich H. E. Hansmann",
title = "Protein-folding simulations in generalized ensembles",
journal = j-IJQC,
volume = "90",
number = "4-5",
pages = "1515--1521",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10352",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 17:26:32 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "9 Sep 2002",
}
@Article{Munoz:2002:TKD,
author = "Victor Mu{\~n}oz",
title = "Thermodynamics and kinetics of downhill protein
folding investigated with a simple statistical
mechanical model",
journal = j-IJQC,
volume = "90",
number = "4-5",
pages = "1522--1528",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10384",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 17:26:32 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Oct 2002",
}
@Article{Whittaker:2002:MRM,
author = "James W. Whittaker",
title = "Molecular relaxation and metalloenzyme active site
modeling",
journal = j-IJQC,
volume = "90",
number = "4-5",
pages = "1529--1535",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10422",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 17:26:32 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Oct 2002",
}
@Article{Blomgren:2002:UBH,
author = "Fredrik Blomgren and Sven Larsson",
title = "Using 1,3-butadiene and 1,3,5-hexatriene to model the
{{\em cis-trans\/}} isomerization of retinal, the
chromophore in the visual pigment rhodopsin",
journal = j-IJQC,
volume = "90",
number = "4-5",
pages = "1536--1546",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10381",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 17:26:32 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Oct 2002",
}
@Article{Dolgounitcheva:2002:EBE,
author = "O. Dolgounitcheva and V. G. Zakrzewski and J. V.
Ortiz",
title = "Electron binding energies of nucleobases and
nucleotides",
journal = j-IJQC,
volume = "90",
number = "4-5",
pages = "1547--1554",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10380",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 17:26:32 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Oct 2002",
}
@Article{Valdemoro:2002:SBP,
author = "C. Valdemoro and L. M. Tel and D. R. Alcoba and E.
P{\'e}rez-Romero and F. J. Casquero",
title = "Some basic properties of the correlation matrices",
journal = j-IJQC,
volume = "90",
number = "6",
pages = "1555--1561",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10338",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:22 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Aug 2002",
}
@Article{Anicich:2002:GCS,
author = "Pablo G. O. Anicich and Horacio Grinberg",
title = "{Grassmann} coherent states representation of the path
integral: {Evaluation} of the generating function for
spin systems",
journal = j-IJQC,
volume = "90",
number = "6",
pages = "1562--1576",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10342",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Aug 2002",
}
@Article{Baer:2002:CES,
author = "Michael Baer and Alexander M. Mebel and Gert D.
Billing",
title = "Curl equations as substratum for the derivation of the
electronic nonadiabatic coupling terms",
journal = j-IJQC,
volume = "90",
number = "6",
pages = "1577--1585",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10333",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Aug 2002",
}
@Article{Maniero:2002:PTP,
author = "A. M. Maniero and J. F. Rocha Neto and L. A. C.
Malbouisson and J. D. M. Vianna",
title = "Partitioning technique procedure revisited:
{Application} to many-electron systems using the
{M{\o}ller--Plesset Hamiltonian}",
journal = j-IJQC,
volume = "90",
number = "6",
pages = "1586--1595",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10346",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Aug 2002",
}
@Article{Azevedo:2002:BPM,
author = "S{\'e}rgio Azevedo",
title = "Bound particle with magnetic moment in a space with
topological defect",
journal = j-IJQC,
volume = "90",
number = "6",
pages = "1596--1599",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10337",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Aug 2002",
}
@Article{Sims:2002:HPH,
author = "James S. Sims and Stanley A. Hagstrom",
title = "High-precision {Hy--CI} variational calculations for
the ground state of neutral helium and helium-like
ions",
journal = j-IJQC,
volume = "90",
number = "6",
pages = "1600--1609",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10344",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Aug 2002",
}
@Article{Lizarraga:2002:NMD,
author = "R. Liz{\'a}rraga and L. Nordstr{\"o}m and E.
Sj{\"o}stedt and O. Eriksson",
title = "Noncollinear magnetization density in {VAu$_4$}",
journal = j-IJQC,
volume = "90",
number = "6",
pages = "1610--1613",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10345",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 09:31:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Aug 2002",
}
@Article{Davidson:2003:LID,
author = "Ernest R. Davidson",
title = "Linear inequalities for density matrices: {III}",
journal = j-IJQC,
volume = "91",
number = "1",
pages = "1--4",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10340",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:17:26 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Aug 2002",
}
@Article{Satkovskiene:2003:TJE,
author = "D. {\v{S}}atkovskien{\.e}",
title = "Theoretical justification of empirical additivity
schemes for conformational energies",
journal = j-IJQC,
volume = "91",
number = "1",
pages = "5--12",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10307",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:17:26 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Nov 2002",
}
@Article{Ozmen:2003:CTC,
author = "Ayhan {\"O}zmen and Asli Karaka{\c{s}} and {\"U}lfet
Atav and Yusuf Yakar",
title = "Computation of two-center {Coulomb} integrals over
{Slater}-type orbitals using elliptical coordinates",
journal = j-IJQC,
volume = "91",
number = "1",
pages = "13--19",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10339",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:17:26 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/bibnet/authors/h/harris-frank-e.bib;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
note = "See comment \cite{Harris:2003:CCT}.",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Nov 2002",
}
@Article{Randic:2003:CMC,
author = "Milan Randi{\'c} and Dejan Plav{\v{s}}i{\'c}",
title = "Characterization of molecular complexity",
journal = j-IJQC,
volume = "91",
number = "1",
pages = "20--31",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10343",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:17:26 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Nov 2002",
}
@Article{Peeters:2003:IIY,
author = "Anik Peeters and C. {Van Alsenoy} and F. Bartha and F.
Bog{\'a}r and M.-L. Zhang and V. {Van Doren}",
title = "Ab initio investigation of the {Young}'s modulus of
polyamide-6",
journal = j-IJQC,
volume = "91",
number = "1",
pages = "32--38",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10481",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:17:26 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Nov 2002",
}
@Article{Teng:2003:TSS,
author = "Qiwen Teng and Shi Wu and Zheying Zhu",
title = "Theoretical studies on the structures and electronic
spectra of {C$_{75}$B$^-$}",
journal = j-IJQC,
volume = "91",
number = "1",
pages = "39--45",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10335",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:17:26 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Sep 2002",
}
@Article{Nesbet:2003:ELV,
author = "R. K. Nesbet",
title = "Energy-linearized variational cellular method for
large molecules and solids",
journal = j-IJQC,
volume = "91",
number = "1",
pages = "46--50",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10427",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:17:26 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Nov 2002",
}
@Article{Cabria:2003:SNZ,
author = "I. Cabria and J. W. Mintmire and C. T. White",
title = "Stability of narrow zigzag carbon nanotubes",
journal = j-IJQC,
volume = "91",
number = "1",
pages = "51--56",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10369",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:17:26 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Nov 2002",
}
@Article{deVries:2003:OCS,
author = "A. H. de Vries and L. Hozoi and R. Broer",
title = "Origin of the chemical shift in {X}-ray absorption
near-edge spectroscopy at the {Mn K}-edge in manganese
oxide compounds",
journal = j-IJQC,
volume = "91",
number = "1",
pages = "57--61",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10370",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:17:26 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Nov 2002",
}
@Article{Guseinov:2003:CET,
author = "I. I. Guseinov",
title = "Comment on {``Evaluation of Two-Center Overlap and
Nuclear-Attraction Integrals over Slater-Type Orbitals
with Integer and Noninteger Principal Quantum
Numbers''}",
journal = j-IJQC,
volume = "91",
number = "1",
pages = "62--64",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10336",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:17:26 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
note = "See \cite{Ozdogan:2002:ETC}.",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Aug 2002",
}
@Article{Alonso:2003:P,
author = "J. A.. Alonso and S. B. Trickey",
title = "Preface",
journal = j-IJQC,
volume = "91",
number = "2",
pages = "65--66",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10460",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:17:26 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Nov 2002",
}
@Article{Fadda:2003:TDD,
author = "Elisa Fadda and Mark E. Casida and Dennis R. Salahub",
title = "Time-dependent density functional theory as a
foundation for a firmer understanding of
sum-over-states density functional perturbation theory:
{``Loc.3''} approximation",
journal = j-IJQC,
volume = "91",
number = "2",
pages = "67--83",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10434",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:17:26 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Nov 2002",
}
@Article{Pollet:2003:ECE,
author = "R. Pollet and F. Colonna and T. Leininger and H. Stoll
and H.-J. Werner and A. Savin",
title = "Exchange-correlation energies and correlation holes
for some two- and four-electron atoms along a nonlinear
adiabatic connection in density functional theory",
journal = j-IJQC,
volume = "91",
number = "2",
pages = "84--93",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10395",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:17:26 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Nov 2002",
}
@Article{Ludena:2003:RNK,
author = "Eduardo V. Lude{\~n}a and Valentin V. Karasiev and
Lorenzo Echevarr{\'\i}a",
title = "Realizations of the noninteracting kinetic energy
functional enhancement factor through local-scaling
transformations: {Atoms}",
journal = j-IJQC,
volume = "91",
number = "2",
pages = "94--104",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10401",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:17:26 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Nov 2002",
}
@Article{Ohta:2003:DTN,
author = "Y. Ohta and J. Maki and H. Nagao and H. Kono and Y.
Fujimura",
title = "Dual transformation for non-{Born--Oppenheimer}
time-dependent density functional theory",
journal = j-IJQC,
volume = "91",
number = "2",
pages = "105--112",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10440",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:17:26 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Nov 2002",
}
@Article{Peirs:2003:SCS,
author = "K. Peirs and D. {Van Neck} and M. Waroquier",
title = "Self-consistent solution of {Dyson}'s equation up to
second order for closed- and open-shell atomic
systems",
journal = j-IJQC,
volume = "91",
number = "2",
pages = "113--118",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10405",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:17:26 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Nov 2002",
}
@Article{Howard:2003:MFS,
author = "I. A. Howard and N. H. March",
title = "Many-fermion systems: {Differential} equations and
kinetic energy functionals for different confining
potentials",
journal = j-IJQC,
volume = "91",
number = "2",
pages = "119--125",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10418",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:17:26 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
note = "See also
\cite{March:1987:EPD,March:1987:EDS,March:1999:SSC,Howard:2004:SSO}.",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Nov 2002",
}
@Article{Gori-Giorgi:2003:TDE,
author = "Paola Gori-Giorgi and Claudio Attaccalite and Saverio
Moroni and Giovanni B. Bachelet",
title = "Two-dimensional electron gas: {Correlation} energy
versus density and spin polarization",
journal = j-IJQC,
volume = "91",
number = "2",
pages = "126--130",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10416",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:17:26 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Nov 2002",
}
@Article{Sala:2003:EEM,
author = "Fabio Della Sala and Andreas G{\"o}rling",
title = "Excitation energies of molecules by time-dependent
density functional theory based on effective exact
exchange {Kohn--Sham} potentials",
journal = j-IJQC,
volume = "91",
number = "2",
pages = "131--138",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10425",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:17:26 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Nov 2002",
}
@Article{Garcia-Gonzalez:2003:NWF,
author = "P. Garc{\'\i}a-Gonz{\'a}lez and J. E. Alvarellos and
E. Chac{\'o}n and P. Tarazona",
title = "Nonlocal {WDA} functional capable of describing the
image potential of a metallic surface",
journal = j-IJQC,
volume = "91",
number = "2",
pages = "139--144",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10413",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:17:26 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Nov 2002",
}
@Article{Seidl:2003:DFT,
author = "Michael Seidl",
title = "Density functional theory from the extreme limits of
correlation",
journal = j-IJQC,
volume = "91",
number = "2",
pages = "145--150",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10431",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:17:26 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "9 Dec 2002",
}
@Article{Pou:2003:ECE,
author = "P. Pou and R. Oszwa{\l}dowski and H. V{\'a}zquez and
R. P{\'e}rez and F. Flores and J. Ortega",
title = "Exchange correlation energy as a function of the
orbital occupancies: {Implementation} on first
principles local orbital methods",
journal = j-IJQC,
volume = "91",
number = "2",
pages = "151--156",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10432",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:17:26 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Nov 2002",
}
@Article{Fernandez:2003:DEE,
author = "J. J. Fern{\'a}ndez and C. Tablero and P. Wahn{\'o}n",
title = "Development of the exact exchange scheme using a basis
set framework",
journal = j-IJQC,
volume = "91",
number = "2",
pages = "157--164",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10459",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:17:26 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "9 Dec 2002",
}
@Article{Kawamoto:2003:ASM,
author = "Syuhei Kawamoto and Tatsuki Oda and Ikutaro Hamada",
title = "Association simulation by a metallic {Car--Parrinello}
dynamics",
journal = j-IJQC,
volume = "91",
number = "2",
pages = "165--170",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10454",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:17:26 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Nov 2002",
}
@Article{Torsti:2003:MMB,
author = "T. Torsti and M. Heiskanen and M. J. Puska and R. M.
Nieminen",
title = "{MIKA}: {Multigrid}-based program package for
electronic structure calculations",
journal = j-IJQC,
volume = "91",
number = "2",
pages = "171--176",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10397",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:17:26 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Nov 2002",
}
@Article{Swart:2003:ANL,
author = "Marcel Swart",
title = "{AddRemove}: {A} new link model for use in {QM\slash
MM} studies",
journal = j-IJQC,
volume = "91",
number = "2",
pages = "177--183",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10463",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:17:26 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Nov 2002",
}
@Article{Umezawa:2003:TSC,
author = "Naoto Umezawa and Shinji Tsuneyuki",
title = "Transcorrelated self-consistent calculation for
electronic systems with variational {Monte Carlo}
method",
journal = j-IJQC,
volume = "91",
number = "2",
pages = "184--190",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10455",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:17:26 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "9 Dec 2002",
}
@Article{Herrera-Cabrera:2003:FPE,
author = "M. J. Herrera-Cabrera and P.
Rodr{\'\i}guez-Hern{\'a}ndez and A. Mu{\~n}oz",
title = "First-principles elastic properties of {BAs}",
journal = j-IJQC,
volume = "91",
number = "2",
pages = "191--196",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10387",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:17:26 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Nov 2002",
}
@Article{Aramburu:2003:CDS,
author = "J. A. Aramburu and J. M. Garc{\'\i}a-Lastra and M. T.
Barriuso and M. Moreno",
title = "A complex defect studied through {DFT}: {The}
{Fe$^3$--O$^{2-}$} pair in {KMgF$_3$}",
journal = j-IJQC,
volume = "91",
number = "2",
pages = "197--201",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10385",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:17:26 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Nov 2002",
}
@Article{Barriuso:2003:DSJ,
author = "M. T. Barriuso and P. Garc{\'\i}a Fern{\'a}ndez and J.
A. Aramburu and M. Moreno",
title = "{DFT} study of the {Jahn--Teller} impurity {Rh$^{2+}$}
in octahedral symmetry",
journal = j-IJQC,
volume = "91",
number = "2",
pages = "202--207",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10389",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:17:26 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Nov 2002",
}
@Article{Moriwake:2003:FPC,
author = "Hiroki Moriwake and Isao Tanaka and Fumiyasu Oba and
Yukinori Koyama and Hirohiko Adachi",
title = "First principles calculations of the formation energy
of {Cr\slash Al} vacancies in spinel-type
{MgCr$_2$O$_4$} and {MgAl$_2$O$_4$}",
journal = j-IJQC,
volume = "91",
number = "2",
pages = "208--210",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10407",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:17:26 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "9 Dec 2002",
}
@Article{Yoshimoto:2003:FPS,
author = "Yoshihide Yoshimoto and Shinji Tsuneyuki",
title = "First-principles study of inter-nitrogen interaction
energy of {Cu(100)- c $ (2 \times 2) $N} surface",
journal = j-IJQC,
volume = "91",
number = "2",
pages = "211--215",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10419",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:17:26 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Oct 2002",
}
@Article{Fritsche:2003:DBS,
author = "L. Fritsche and A. J. P{\'e}rez-Jim{\'e}nez and T.
Reinert",
title = "{DFT}-based solution to the gap problem of
antiferromagnetic transition metal oxides and parent
compounds of high-{T$_c$} superconductors",
journal = j-IJQC,
volume = "91",
number = "2",
pages = "216--223",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10390",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:17:26 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Nov 2002",
}
@Article{Almeida:2003:PSM,
author = "L. M. Almeida and Carlos Fiolhais and M. Caus{\`a}",
title = "Properties of simple metals beyond the local density
approximation of density functional theory",
journal = j-IJQC,
volume = "91",
number = "2",
pages = "224--229",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10399",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:17:26 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Nov 2002",
}
@Article{Robles:2003:VSM,
author = "R. Robles and J. Izquierdo and A. Vega and L. C.
Balb{\'a}s",
title = "Is the vanadium(001) surface magnetic?
{Pseudopotential} toward all-electron calculations",
journal = j-IJQC,
volume = "91",
number = "2",
pages = "230--233",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10402",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:17:26 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Nov 2002",
}
@Article{Mankovsky:2003:TDI,
author = "S. V. Man'kovsky and D. Baldomir and M. Pereiro",
title = "Thickness-dependent interface magnetism of {Fe\slash
Cr\slash Fe} trilayers",
journal = j-IJQC,
volume = "91",
number = "2",
pages = "234--238",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10398",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:17:26 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Nov 2002",
}
@Article{Bergara:2003:FIA,
author = "A. Bergara and J. B. Neaton and N. W. Ashcroft",
title = "Ferromagnetic instabilities in atomically thin lithium
and sodium wires",
journal = j-IJQC,
volume = "91",
number = "2",
pages = "239--244",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10414",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:17:26 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Oct 2002",
}
@Article{Pereiro:2003:ICM,
author = "M. Pereiro and D. Baldomir and S. Man'kovsky and J.
Arias",
title = "Ab initio calculations of magnetic properties of
{Fe--Cr} trilayer as a function of ferromagnetic slab
thickness",
journal = j-IJQC,
volume = "91",
number = "2",
pages = "245--251",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10421",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:17:26 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Nov 2002",
}
@Article{Cacheiro:2003:PSC,
author = "J. L{\'o}pez Cacheiro and M. Iglesias and V. Pardo and
D. Baldomir and J. E. Arias",
title = "Possible spin configurations and magnetism in
{BaCoO$_3$} perovskite",
journal = j-IJQC,
volume = "91",
number = "2",
pages = "252--256",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10456",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:17:26 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Nov 2002",
}
@Article{Kim:2003:OES,
author = "Yong-Hoon Kim and Martin St{\"a}dele and Andreas
G{\"o}rling",
title = "Optical excitations of {Si} by time-dependent density
functional theory based on exact-exchange {Kohn--Sham}
band structure",
journal = j-IJQC,
volume = "91",
number = "2",
pages = "257--262",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10411",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:17:26 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Nov 2002",
}
@Article{Torres:2003:DFC,
author = "M. B. Torres and L. C. Balb{\'a}s",
title = "Density functional calculation of photoabsorption in
metal clusters using an exchange-correlation potential
with correct asymptotic behavior",
journal = j-IJQC,
volume = "91",
number = "2",
pages = "263--269",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10412",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:17:26 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Nov 2002",
}
@Article{Bromley:2003:MEB,
author = "S. T. Bromley and C. R. A. Catlow",
title = "Magnetism and energetics of the $ 4 d $ bimetallic
cluster {Pd$_6$Ru$_6$}",
journal = j-IJQC,
volume = "91",
number = "2",
pages = "270--276",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10452",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:17:26 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "9 Dec 2002",
}
@Article{Bour:2003:CNC,
author = "Petr Bou{\v{r}}",
title = "Calculation of {NMR} chemical shifts for taxol and $
\alpha $-pinene within the generalized gradient
approximation",
journal = j-IJQC,
volume = "91",
number = "3",
pages = "277--283",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10386",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:17:27 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Nov 2002",
}
@Article{Latosinska:2003:NPE,
author = "J. N. Latosi{\'n}ska",
title = "{NQR} parameters: {Electric} field gradient tensor and
asymmetry parameter studied in terms of density
functional theory",
journal = j-IJQC,
volume = "91",
number = "3",
pages = "284--296",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10451",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:17:27 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "9 Dec 2002",
}
@Article{Daul:2003:INP,
author = "Claude A. Daul and Ilaria Ciofini and Valery Weber",
title = "Investigation of {NLO} properties of substituted
({M})-tetrathia-[7]-helicenes by semiempirical and
{DFT} methods",
journal = j-IJQC,
volume = "91",
number = "3",
pages = "297--302",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10444",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:17:27 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Dec 2002",
}
@Article{Geskin:2003:GES,
author = "V. M. Geskin and J. L. Bredas",
title = "Geometric and electronic structure of zwitterionic
push--pull polyenes for nonlinear optics",
journal = j-IJQC,
volume = "91",
number = "3",
pages = "303--310",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10393",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:17:27 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Nov 2002",
}
@Article{Kolezynski:2003:ECP,
author = "Andrzej Kole{\.z}y{\'n}ski and Wies{\l}aw S. Ptak and
Katarzyna Tkacz-{\'S}amiech",
title = "Effective crystal potential from electronegativity
viewpoint",
journal = j-IJQC,
volume = "91",
number = "3",
pages = "311--316",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10388",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:17:27 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Nov 2002",
}
@Article{Calaminici:2003:SVV,
author = "Patrizia Calaminici and Andreas M. K{\"o}ster",
title = "Structures and vibrations of {V$_3$O} and
{V$_3$O$^-$}: {A} density functional study",
journal = j-IJQC,
volume = "91",
number = "3",
pages = "317--320",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10391",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:17:27 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Dec 2002",
}
@Article{Vetere:2003:DML,
author = "Valentina Vetere and Pascale Maldivi and Carlo Adamo",
title = "Description of the metal--ligand bonding in f-element
complexes: {A DFT} study including scalar relativistic
effects",
journal = j-IJQC,
volume = "91",
number = "3",
pages = "321--327",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10448",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:17:27 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Nov 2002",
}
@Article{Tsumuraya:2003:OSS,
author = "Kazuo Tsumuraya and Takatoshi Nagano and Haruki Eguchi
and Hiroyuki Takenaka",
title = "Optimized structures of {Si$_{28}$} and {Ba@Si$_{28}$}
clusters: {Ab} initio study",
journal = j-IJQC,
volume = "91",
number = "3",
pages = "328--332",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10396",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:17:27 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Nov 2002",
}
@Article{Omar:2003:CSV,
author = "Salama Omar and Ra{\'u}l Gonzalez-Jonte and Jos{\'e}
Manuel Garci{\'a} de la Vega",
title = "Conformational study of the vinylphosphonic acid and
derivatives",
journal = j-IJQC,
volume = "91",
number = "3",
pages = "333--338",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10400",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:17:27 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Nov 2002",
}
@Article{Latosinska:2003:STC,
author = "J. N. Latosi{\'n}ska",
title = "Studies of thiazide compounds in terms of density
functional theory",
journal = j-IJQC,
volume = "91",
number = "3",
pages = "339--349",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10404",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:17:27 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Nov 2002",
}
@Article{Geskin:2003:ORC,
author = "V. M. Geskin and A. Dkhissi and J. L. Br{\'e}das",
title = "Oligothiophene radical cations: {Polaron} structure in
hybrid {DFT} and {MP2} calculations",
journal = j-IJQC,
volume = "91",
number = "3",
pages = "350--354",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10436",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:17:27 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Nov 2002",
}
@Article{Kurita:2003:IDS,
author = "Noriyuki Kurita and Hideo Sekino",
title = "Ab initio and {DFT} studies for accurate description
of {van der Waals} interaction between rare-gas atoms",
journal = j-IJQC,
volume = "91",
number = "3",
pages = "355--362",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10394",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:17:27 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Nov 2002",
}
@Article{VanSpeybroeck:2003:IES,
author = "V. {Van Speybroeck} and M. Waroquier and Y.
Martel{\'e} and E. Schacht",
title = "Ab initio and experimental study on thermally
degradable polycarbonates: {Effect} of structure on
reactivity",
journal = j-IJQC,
volume = "91",
number = "3",
pages = "363--368",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10406",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:17:27 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Nov 2002",
}
@Article{Ferro:2003:DFS,
author = "V. R. Ferro and L. A. Poveda and C. G. Claessens and
R. H. Gonz{\'a}lez-Jonte and J. M. Garc{\'\i}a de la
Vega",
title = "Density functional study of the redox processes in
subphthalocyanines",
journal = j-IJQC,
volume = "91",
number = "3",
pages = "369--375",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10408",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:17:27 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Nov 2002",
}
@Article{Yamanaka:2003:GSD,
author = "S. Yamanaka and T. Ohsaku and D. Yamaki and K.
Yamaguchi",
title = "Generalized spin density functional study of radical
reactions",
journal = j-IJQC,
volume = "91",
number = "3",
pages = "376--383",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10403",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:17:27 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Nov 2002",
}
@Article{VanSpeybroeck:2003:ISE,
author = "V. {Van Speybroeck} and D. {Van Neck} and M. Waroquier
and S. Wauters and M. Saeys and G. B. Marin",
title = "Ab initio study on elementary radical reactions in
coke formation",
journal = j-IJQC,
volume = "91",
number = "3",
pages = "384--388",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10458",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:17:27 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Nov 2002",
}
@Article{Cardenas-Jiron:2003:RDA,
author = "Gloria I. C{\'a}rdenas-Jir{\'o}n",
title = "Reactivity descriptors applied to the study of cobalt
porphyrin and their aza derivatives",
journal = j-IJQC,
volume = "91",
number = "3",
pages = "389--397",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10443",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:17:27 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Dec 2002",
}
@Article{Komorowski:2003:DAF,
author = "Ludwik Komorowski and Piotr Ordon",
title = "{DFT} analysis of fluctuations in electronegativity
and hardness of a molecular oscillator",
journal = j-IJQC,
volume = "91",
number = "3",
pages = "398--403",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10447",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:17:27 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "9 Dec 2002",
}
@Article{Iftimie:2003:SQC,
author = "Radu Iftimie and Jeremy Schofield",
title = "Separation of quantum and classical behavior in proton
transfer reactions: {Implications} from studies of
secondary kinetic isotope effects",
journal = j-IJQC,
volume = "91",
number = "3",
pages = "404--413",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10392",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:17:27 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Oct 2002",
}
@Article{Miguel:2003:DSE,
author = "Beatriz Miguel and Jos{\'e} Manuel Garc{\'\i}a de la
Vega",
title = "{DFT} study of the electronic structure and
{Jahn--Teller} effect of tetrabromomethane cation",
journal = j-IJQC,
volume = "91",
number = "3",
pages = "414--417",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10410",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:17:27 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Nov 2002",
}
@Article{Buchs:2003:DFS,
author = "M. Buchs and C. A. Daul and P. T. Manoharan and C. W.
Schl{\"a}pfer",
title = "Density functional study of nitroprusside: {Mechanism}
of the photochemical formation and deactivation of the
metastable states",
journal = j-IJQC,
volume = "91",
number = "3",
pages = "418--431",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10437",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:17:27 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Nov 2002",
}
@Article{Barrio:2003:DSI,
author = "Laura Barrio and Javier Catal{\'a}n and Jos{\'e} L. G.
de Paz",
title = "{DFT} study of ionization potentials for
aza-substituted aromatic rings",
journal = j-IJQC,
volume = "91",
number = "3",
pages = "432--437",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10415",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:17:27 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Nov 2002",
}
@Article{Corral:2003:SSC,
author = "In{\'e}s Corral and Otilia M{\'o} and Manuel
Y{\'a}{\~n}ez",
title = "Structure and stability of {[C$_2$H$_4$N]$^+$}
singlet-state cations: {Comparison} between {DFT} and
high-level ab initio calculations",
journal = j-IJQC,
volume = "91",
number = "3",
pages = "438--445",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10438",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:17:27 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Nov 2002",
}
@Article{OShea:2003:DSE,
author = "V. A. de la Pe{\~n}a O'Shea and A. Pardo and J. M. L.
Poyato",
title = "{DFT} study of electronic spectra and excited-state
properties of some 1,8-naphthalimide derivatives",
journal = j-IJQC,
volume = "91",
number = "3",
pages = "446--450",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10457",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:17:27 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Dec 2002",
}
@Article{San-Fabian:2003:DCC,
author = "E. San-Fabi{\'a}n and L. Pastor-Abia",
title = "{DFT} calculations of correlation energies for excited
electronic states using {MCSCF} wave functions",
journal = j-IJQC,
volume = "91",
number = "3",
pages = "451--460",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10435",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:17:27 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Dec 2002",
}
@Article{Lin:2003:TSI,
author = "Ching-Yeh Lin and Jia-Jen Ho",
title = "Theoretical studies of isomerization barriers of
2-pentoxy radical and its products",
journal = j-IJQC,
volume = "91",
number = "3",
pages = "461--466",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10426",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:17:27 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Nov 2002",
}
@Article{Andzelm:2003:DSM,
author = "Jan Andzelm and Niranjan Govind and George Fitzgerald
and Amitesh Maiti",
title = "{DFT} study of methanol conversion to hydrocarbons in
a zeolite catalyst",
journal = j-IJQC,
volume = "91",
number = "3",
pages = "467--473",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10417",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:17:27 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Dec 2002",
}
@Article{Talarico:2003:GCS,
author = "Giovanni Talarico and Vincenzo Barone and Laurent
Joubert and Carlo Adamo",
title = "General computational strategy to study polymerization
reactions at aluminum-based catalysts",
journal = j-IJQC,
volume = "91",
number = "3",
pages = "474--482",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10420",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:17:27 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Nov 2002",
}
@Article{Serra:2003:BMD,
author = "Lloren{\c{c}} Serra and Antonio Puente and Enrico
Lipparini",
title = "Breathing modes of 2-{D} quantum dots with elliptical
shape in magnetic fields",
journal = j-IJQC,
volume = "91",
number = "3",
pages = "483--489",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10439",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:17:27 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Nov 2002",
}
@Article{Saarikoski:2003:ESC,
author = "H. Saarikoski and M. J. Puska and R. M. Nieminen",
title = "Electronic structure calculations for 2-{D} quantum
dots and laterally coupled quantum dot molecules in
magnetic fields",
journal = j-IJQC,
volume = "91",
number = "3",
pages = "490--497",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10433",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:17:27 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Dec 2002",
}
@Article{Austing:2003:DFT,
author = "D. G. Austing and S. Sasaki and K. Muraki and K. Ono
and S. Tarucha and M. Barranco and A. Emperador and M.
Pi and F. Garcias",
title = "Density functional theory application to double
quantum dots: {Influence} of mismatch on the addition
energy spectra of vertical diatomic artificial
molecules",
journal = j-IJQC,
volume = "91",
number = "3",
pages = "498--503",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10453",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:17:27 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "9 Dec 2002",
}
@Article{Rulisek:2003:UDM,
author = "Lubom{\'\i}r Rul{\'\i}{\v{s}}ek and Zden{\v{e}}k
Havlas",
title = "Using {DFT} methods for the prediction of the
structure and energetics of metal-binding sites in
metalloproteins",
journal = j-IJQC,
volume = "91",
number = "3",
pages = "504--510",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10442",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:17:27 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Nov 2002",
}
@Article{Pauwels:2003:AMC,
author = "E. Pauwels and V. {Van Speybroeck} and M. Waroquier",
title = "Application of molecular cluster models to study the
amino acid {L}-$ \alpha $-alanine and its derived
radicals in the crystalline state",
journal = j-IJQC,
volume = "91",
number = "3",
pages = "511--516",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10409",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:17:27 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Nov 2002",
}
@Article{Dkhissi:2003:DFT,
author = "A. Dkhissi and D. Beljonne and R. Lazzaroni and F.
Louwet and L. Groenendaal and J. L. Br{\'e}das",
title = "Density functional theory and {Hartree--Fock} studies
of the geometric and electronic structure of neutral
and doped ethylenedioxythiophene {(EDOT)} oligomers",
journal = j-IJQC,
volume = "91",
number = "3",
pages = "517--523",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10446",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:17:27 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Dec 2002",
}
@Article{Baer:2003:IEC,
author = "Roi Baer and Daniel Neuhauser",
title = "Ab initio electrical conductance of a molecular wire",
journal = j-IJQC,
volume = "91",
number = "3",
pages = "524--532",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10449",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:17:27 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Dec 2002",
}
@Article{Kapshai:2003:NDC,
author = "Valery Kapshai and Tatjana Alferova and Nils Elander",
title = "Numerical determination of complex resonance energies
by using a superposition of $ \delta $-potentials",
journal = j-IJQC,
volume = "91",
number = "4",
pages = "533--540",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10467",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:17:28 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Jan 2003",
}
@Article{Fan:2003:AEC,
author = "Peng-Dong Fan",
title = "Algebraic expressions of {Clebsch--Gordon}
coefficients for the group chain {$ O \dagger \supset C
$}",
journal = j-IJQC,
volume = "91",
number = "4",
pages = "541--550",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10468",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:17:28 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Jan 2003",
}
@Article{Daoud:2003:TAF,
author = "M. Daoud and M. Kibler",
title = "Two approaches to fractional supersymmetrical quantum
mechanics",
journal = j-IJQC,
volume = "91",
number = "4",
pages = "551--565",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10465",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:17:28 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Jan 2003",
}
@Article{Dijkstra:2003:VBD,
author = "Fokke Dijkstra and Joop H. {Van Lenthe} and Remco W.
A. Havenith and Leonardus W. Jenneskens",
title = "Valence bond descriptions of benzene and
cyclobutadiene and their counterparts with localized
bonds",
journal = j-IJQC,
volume = "91",
number = "4",
pages = "566--574",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10529",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:17:28 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Jan 2003",
}
@Article{Rissi:2003:ADF,
author = "Eduardo Rissi and Roberto Rivelino and Sylvio Canuto",
title = "Applications of density functional theory methods in
millimeter-wave spectroscopy",
journal = j-IJQC,
volume = "91",
number = "4",
pages = "575--585",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10476",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:17:28 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Dec 2002",
}
@Article{Procel:2003:MWE,
author = "Luis Miguel Pr{\'o}cel and Francisco Tip{\'a}n and
Arvids Stashans",
title = "{Mott--Wannier} excitons in the tetragonal {BaTiO$_3$}
lattice",
journal = j-IJQC,
volume = "91",
number = "4",
pages = "586--590",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10471",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:17:28 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Dec 2002",
}
@Article{Hanwei:2003:CQS,
author = "Yi Hanwei and Zhou Zhongyuan and Ding Peizhu and L. H.
Yu",
title = "Computation of quantum system by second-order matrix
symplectic scheme",
journal = j-IJQC,
volume = "91",
number = "5",
pages = "591--596",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10474",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:17:28 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Jan 2003",
}
@Article{Wadehra:2003:GES,
author = "Amita Wadehra and Amlan K. Roy and B. M. Deb",
title = "Ground and excited states of one-dimensional
self-interacting nonlinear oscillators through
time-dependent quantum mechanics",
journal = j-IJQC,
volume = "91",
number = "5",
pages = "597--606",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10472",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:17:28 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Jan 2003",
}
@Article{Carbo-Dorca:2003:AIM,
author = "Ramon Carb{\'o}-Dorca",
title = "Applications of inward matrix products and matrix wave
functions to {H{\"u}ckel MO} theory, {Slater} extended
wave functions, spin extended functions, and {Hartree}
method",
journal = j-IJQC,
volume = "91",
number = "5",
pages = "607--617",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10464",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:17:28 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Jan 2003",
}
@Article{Chamorro:2003:TST,
author = "Eduardo Chamorro and Jairo Quijano and Rafael Notario
and Claudia S{\'a}nchez and Luis A. Le{\'o}n and
Gabriel Chuchani",
title = "Theoretical study of the thermolysis reaction of $
\beta $-hydroxynitriles in the gas phase",
journal = j-IJQC,
volume = "91",
number = "5",
pages = "618--625",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10469",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:17:28 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Jan 2003",
}
@Article{Saha:2003:ATS,
author = "B. Saha and T. K. Mukherjee and A. K. Das and P. K.
Mukherjee",
title = "Allowed transitions in silicon isoelectronic ions",
journal = j-IJQC,
volume = "91",
number = "5",
pages = "626--632",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.1101",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:17:28 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Nov 2001",
}
@Article{Chattaraj:2003:GES,
author = "P. K. Chattaraj and U. Sarkar",
title = "Ground- and excited-states reactivity dynamics of
hydrogen and helium atoms",
journal = j-IJQC,
volume = "91",
number = "5",
pages = "633--650",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10486",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:17:28 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Dec 2002",
}
@Article{Negadi:2003:CGC,
author = "Tidjani N{\'e}gadi",
title = "Cracking the genetic code(s) with a modular
determinative degree: {An} algebraic approach",
journal = j-IJQC,
volume = "91",
number = "6",
pages = "651--662",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10478",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:17:28 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Jan 2003",
}
@Article{Chaudhury:2003:EDS,
author = "Pinaki Chaudhury and S. P. Bhattacharyya",
title = "Evolution of defect states in doped polythiophene: {A}
study based on the method of simulated annealing",
journal = j-IJQC,
volume = "91",
number = "6",
pages = "663--674",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10477",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:17:28 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Jan 2003",
}
@Article{Hu:2003:OCP,
author = "Hai-Rong Hu and Mao-Chu Gong and Anmin Tian and
Ning-Bew Wong",
title = "Origin of {\em cis\/} preference among the three
isomers of 1,4-difluorobutadiene",
journal = j-IJQC,
volume = "91",
number = "6",
pages = "675--684",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10479",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:17:28 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Jan 2003",
}
@Article{El-Gogary:2003:MMQ,
author = "T. M. El-Gogary and A. El-Dissouky and A. S. Hilali",
title = "Molecular mechanics, quantum mechanics,
potentiometric, and conductometric studies on the
complexes of some rare earth metals with 5-azorhodanine
derivatives",
journal = j-IJQC,
volume = "91",
number = "6",
pages = "685--694",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10470",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:17:28 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "9 Jan 2003",
}
@Article{Kryachko:2003:QCS,
author = "Eugene S. Kryachko and John R. Sabin",
title = "Quantum chemical study of the hydrogen-bonded patterns
in {A} $ \cdot $ {T} base pair of {DNA}: {Origins} of
tautomeric mispairs, base flipping, and {Watson--Crick
$ \rightarrow $ Hoogsteen} conversion",
journal = j-IJQC,
volume = "91",
number = "6",
pages = "695--710",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10462",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:17:28 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "9 Jan 2003",
}
@Article{March:2003:NED,
author = "N. H. March",
title = "Nonlocal energy density functionals: {Models} plus
some exact general results",
journal = j-IJQC,
volume = "92",
number = "1",
pages = "1--10",
day = "5",
month = mar,
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10130",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:47 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Jan 2003",
}
@Article{March:2003:CIC,
author = "N. H. March",
title = "Classic ionic crystals and quantal {Wigner} electron
solids: {Role} of electron correlation",
journal = j-IJQC,
volume = "92",
number = "1",
pages = "11--21",
day = "5",
month = mar,
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10363",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Jan 2003",
}
@Article{Das:2003:IFO,
author = "G. P. Das and A. T. Yeates and D. S. Dudis",
title = "Ab initio fragment orbital-based theory",
journal = j-IJQC,
volume = "92",
number = "1",
pages = "22--28",
day = "5",
month = mar,
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10493",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Jan 2003",
}
@Article{Saha:2003:CEC,
author = "Bidhan C. Saha",
title = "Charge exchange in {C$^{6+}$ + H} ($ 1 s$) collisions
at low energies",
journal = j-IJQC,
volume = "92",
number = "1",
pages = "29--34",
day = "5",
month = mar,
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10494",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Jan 2003",
}
@Article{Goodson:2003:IAI,
author = "David Z. Goodson",
title = "Improving the accuracy of ab initio methods with
summation approximants and singularity analysis",
journal = j-IJQC,
volume = "92",
number = "1",
pages = "35--46",
day = "5",
month = mar,
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10489",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Jan 2003",
}
@Article{Yamaguchi:2003:BHM,
author = "Kizashi Yamaguchi and Daisuke Yamaki and Yasutaka
Kitagawa and Masahiro Takahata and Takashi Kawakami and
Tadafumi Ohsaku and Hidemi Nagao",
title = "{$N$}-band {Hubbard} models {II}: {Cooperative}
mechanisms of electron--phonon, electron correlation,
and many-band effects toward high-{T$_c$}
superconductors",
journal = j-IJQC,
volume = "92",
number = "1",
pages = "47--70",
day = "5",
month = mar,
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10490",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Jan 2003",
}
@Article{Larin:2003:IHB,
author = "A. V. Larin and D. N. Trubnikov and D. P.
Vercauteren",
title = "Influence of hydrogen bonding on the properties of
water molecules adsorbed in zeolite frameworks",
journal = j-IJQC,
volume = "92",
number = "1",
pages = "71--84",
day = "5",
month = mar,
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10496",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Jan 2003",
}
@Article{King:2003:MSP,
author = "James W. King and Stephen P. Molnar",
title = "Molecular similarity of potential endocrine
disruptors: {Structural} index control of
pharmacological clustering",
journal = j-IJQC,
volume = "92",
number = "1",
pages = "85--91",
day = "5",
month = mar,
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10492",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Jan 2003",
}
@Article{Nagy:2003:PPT,
author = "{\'A} Nagy",
title = "Preface: {Proceedings} of the {Third Research
Workshop} and {Graduate School} on {Physics} and
{Chemistry} of {Quantum Systems}",
journal = j-IJQC,
volume = "92",
number = "2",
pages = "93--94",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10531",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:48 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 Jan 2003",
}
@Article{Nagy:2003:I,
author = "{\'A} Nagy",
title = "Introduction",
journal = j-IJQC,
volume = "92",
number = "2",
pages = "95--95",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10530",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 Jan 2003",
}
@Article{Anonymous:2003:LPa,
author = "Anonymous",
title = "List of participants",
journal = j-IJQC,
volume = "92",
number = "2",
pages = "96--98",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10532",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 Jan 2003",
}
@Article{Aquilanti:2003:HEO,
author = "Vincenzo Aquilanti and Andrea Caligiana and Simonetta
Cavalli",
title = "Hydrogenic elliptic orbitals, {Coulomb Sturmian} sets,
and recoupling coefficients among alternative bases",
journal = j-IJQC,
volume = "92",
number = "2",
pages = "99--117",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10497",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 Jan 2003",
}
@Article{Bohr:2003:PFC,
author = "Jakob Bohr",
title = "Phonon forces and cold denaturation",
journal = j-IJQC,
volume = "92",
number = "2",
pages = "118--122",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10498",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 Jan 2003",
}
@Article{Stambuk:2003:PSP,
author = "Nikola {\v{S}}tambuk and Pa{\v{s}}ko Konjevoda",
title = "Prediction of secondary protein structure with binary
coding patterns of amino acid and nucleotide
physicochemical properties",
journal = j-IJQC,
volume = "92",
number = "2",
pages = "123--134",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10499",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 Jan 2003",
}
@Article{Englman:2003:ECC,
author = "R. Englman and A. Yahalom and M. Baer and A. M.
Mebel",
title = "Experimental and calculational consequences of phases
in molecules with multiple conical intersections",
journal = j-IJQC,
volume = "92",
number = "2",
pages = "135--151",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10500",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 Jan 2003",
}
@Article{Bende:2003:BFD,
author = "A. Bende and M. Knapp-Mohammady and S. Suhai",
title = "{BSSE}-free description of intermolecular force
constants in hydrogen fluoride and water dimers",
journal = j-IJQC,
volume = "92",
number = "2",
pages = "152--159",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10501",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 Jan 2003",
}
@Article{Szabados:2003:OPP,
author = "{\'A}gnes Szabados and P{\'e}ter R. Surj{\'a}n",
title = "Optimized partitioning in {PT}: {Application} for the
equation of motion describing ionization processes",
journal = j-IJQC,
volume = "92",
number = "2",
pages = "160--167",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10502",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 Jan 2003",
}
@Article{Halasz:2003:CIC,
author = "G. J. Hal{\'a}sz and {\'A}. Vib{\'o}k",
title = "Comparison of the imaginary and complex absorbing
potentials using multistep potential method",
journal = j-IJQC,
volume = "92",
number = "2",
pages = "168--173",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10503",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Jan 2003",
}
@Article{Mayer:2003:IEE,
author = "I. Mayer and A. Hamza",
title = "Interatomic exchange energy components",
journal = j-IJQC,
volume = "92",
number = "2",
pages = "174--180",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10504",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 Jan 2003",
}
@Article{Polonyi:2003:DDE,
author = "J. Polonyi and K. Sailer",
title = "Density-dependent effective action for electron
systems",
journal = j-IJQC,
volume = "92",
number = "2",
pages = "181--191",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10505",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Jan 2003",
}
@Article{March:2003:RPC,
author = "N. H. March and I. A. Howard and V. E. {Van Doren}",
title = "Recent progress in constructing nonlocal energy
density functionals",
journal = j-IJQC,
volume = "92",
number = "2",
pages = "192--204",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10506",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Jan 2003",
}
@Article{Hankel:2003:SWP,
author = "Marlies Hankel and Gabriel G. Balint-Kurti and Stephen
K. Gray",
title = "Sinc wave packets: {New} form of wave packet for
time-dependent quantum mechanical reactive scattering
calculations",
journal = j-IJQC,
volume = "92",
number = "2",
pages = "205--211",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10507",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 Jan 2003",
}
@Article{Aquilanti:2003:HOM,
author = "Vincenzo Aquilanti and Andrea Caligiana and Simonetta
Cavalli and Cecilia Coletti",
title = "Hydrogenic orbitals in momentum space and
hyperspherical harmonics: {Elliptic Sturmian} basis
sets",
journal = j-IJQC,
volume = "92",
number = "2",
pages = "212--228",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10508",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 Jan 2003",
}
@Article{Nagy:2003:EEE,
author = "{\'A}. Nagy",
title = "Exact expressions for energy functional in the
time-dependent density functional theory",
journal = j-IJQC,
volume = "92",
number = "2",
pages = "229--233",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10509",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 Jan 2003",
}
@Article{Tasnadi:2003:SSD,
author = "F. Tasn{\'a}di and {\'A}. Nagy",
title = "Study of subspace density functional theory
application of {LSDA} to excited states of atoms",
journal = j-IJQC,
volume = "92",
number = "2",
pages = "234--238",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10510",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 Jan 2003",
}
@Article{Jalkanen:2003:VAV,
author = "K. J. Jalkanen and R. M. Nieminen and M.
Knapp-Mohammady and S. Suhai",
title = "Vibrational analysis of various isotopomers of
{L-Alanyl-L-Alanine} in aqueous solution: Vibrational
absorption, vibrational circular dichroism, {Raman},
and {Raman} optical activity spectra",
journal = j-IJQC,
volume = "92",
number = "2",
pages = "239--259",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10511",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 Jan 2003",
}
@Article{March:2003:MMC,
author = "Norman H. March and R. H. Squire",
title = "Microscopic mechanism for {C$_{60}$}
superconductivity",
journal = j-IJQC,
volume = "92",
number = "3",
pages = "261--275",
day = "5",
month = apr,
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10495",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:48 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Jan 2003",
}
@Article{Peric:2003:UNC,
author = "Miljenko Peri{\'c} and Ljiljana Stevanovi{\'c}",
title = "Use of the normal coordinates in variational and
perturbative ab initio handling of the vibronic and
spin--orbit couplings in {$ \Pi $} electronic states of
linear tetra-atomic molecules",
journal = j-IJQC,
volume = "92",
number = "3",
pages = "276--293",
day = "5",
month = apr,
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10484",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Jan 2003",
}
@Article{OBrien:2003:SLS,
author = "Ted A. O'Brien and Ernest R. Davidson",
title = "Semiempirical local spin: {Theory} and implementation
of the {ZILSH} method for predicting {Heisenberg}
exchange constants of polynuclear transition metal
complexes",
journal = j-IJQC,
volume = "92",
number = "3",
pages = "294--325",
day = "5",
month = apr,
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10513",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Jan 2003",
}
@Article{Popelier:2003:FGE,
author = "Paul L. A. Popelier and James Burke and Nathaniel O.
J. Malcolm",
title = "Functional groups expressed as graphs extracted from
the {Laplacian} of the electron density",
journal = j-IJQC,
volume = "92",
number = "3",
pages = "326--336",
day = "5",
month = apr,
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10483",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Jan 2003",
}
@Article{Rajeswarapalanichamy:2003:FVN,
author = "R. Rajeswarapalanichamy and K. Iyakutti",
title = "Ferromagnetic vs. nonmagnetic phases of {$2$-D Wigner}
electron crystal",
journal = j-IJQC,
volume = "92",
number = "3",
pages = "337--343",
day = "5",
month = apr,
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10461",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 Jan 2003",
}
@Article{Burrows:2003:CHO,
author = "B. L. Burrows and M. Cohen and Tova Feldmann",
title = "Coupled harmonic oscillator systems: {Improved}
algebraic decoupling approach",
journal = j-IJQC,
volume = "92",
number = "4",
pages = "345--354",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10521",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:48 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Feb 2003",
}
@Article{Orimoto:2003:PTB,
author = "Yuuichi Orimoto and Yuriko Aoki",
title = "Pure through-bond state in organic molecules for
analysis of the relationship between intramolecular
interactions and total energy",
journal = j-IJQC,
volume = "92",
number = "4",
pages = "355--366",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10523",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Jan 2003",
}
@Article{Sawicka:2003:DBA,
author = "Agnieszka Sawicka and Iwona Anusiewicz and Piotr
Skurski and Jack Simons",
title = "Dipole-bound anions supported by charge--transfer
interaction: {Anionic} states of {H$_n$F$_{3 - n}$N $
\rightarrow $ BH$_3$} and {H$_3$N $ \rightarrow $
BH$_n$F$_{3 - n}$ ($ n = 0, 1, 2, 3$)}",
journal = j-IJQC,
volume = "92",
number = "4",
pages = "367--375",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10517",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Feb 2003",
}
@Article{Korek:2003:TSL,
author = "M. Korek and G. Younes and A. R. Allouche",
title = "Theoretical study of the low-lying electronic states
of the molecular ion {KRb$^+$}",
journal = j-IJQC,
volume = "92",
number = "4",
pages = "376--380",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10485",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Feb 2003",
}
@Article{Melin:2003:AEL,
author = "Junia Melin and P. Fuentealba",
title = "Application of the electron localization function to
radical systems",
journal = j-IJQC,
volume = "92",
number = "4",
pages = "381--390",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10515",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Feb 2003",
}
@Article{Heiberg:2003:HAC,
author = "Hanne Heiberg and Odd Gropen and Ole Swang",
title = "Heterolytic activation of {C H} bond in methane with
{(HN CHCH NH)M(CH$_3$)} {(M = Pd$^+$, Pt$^+$, Rh$^+$,
Ir$^+$, Rh, Ir)}: {Comparative} density functional
study of activation mechanisms",
journal = j-IJQC,
volume = "92",
number = "4",
pages = "391--399",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10525",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Jan 2003",
}
@Article{DeSouza:2003:TSA,
author = "P. R. N. {De Souza} and D. A. G. Aranda and J. W. {De
M.Carneiro} and C. Da S. B. {De Oliveira} and O. A. C.
Antunes and F. B. Passos",
title = "Theoretical study on the adsorption of aromatic
compounds on platinum clusters",
journal = j-IJQC,
volume = "92",
number = "4",
pages = "400--411",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10520",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Jan 2003",
}
@Article{Saha:2003:RAC,
author = "B. Saha and S. Bhattacharyya and T. K. Mukherjee and
P. K. Mukherjee",
title = "Radial and angular correlation in heliumlike ions",
journal = j-IJQC,
volume = "92",
number = "5",
pages = "413--418",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10473",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:48 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Feb 2003",
}
@Article{Ozdogan:2003:UTE,
author = "T. {\"O}zdo{\u{g}}an",
title = "Unified treatment for the evaluation of arbitrary
multielectron multicenter molecular integrals over
{Slater}-type orbitals with noninteger principal
quantum numbers",
journal = j-IJQC,
volume = "92",
number = "5",
pages = "419--427",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10528",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Feb 2003",
}
@Article{Hu:2003:UPD,
author = "Haiquan Hu and Zhida Chen and Chengbu Liu",
title = "Useful parameter describing magnetic interactions in
extended bis-bidentate bridged dimers",
journal = j-IJQC,
volume = "92",
number = "5",
pages = "428--432",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10526",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Feb 2003",
}
@Article{Sirbu:2003:PAE,
author = "Ioana Sirbu and Harry F. King",
title = "Perturbational approach to the electron correlation
cusp applied to helium-like atoms",
journal = j-IJQC,
volume = "92",
number = "5",
pages = "433--450",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10516",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Feb 2003",
}
@Article{Chuan-Song:2003:OCU,
author = "Qi Chuan-Song and Feng Da-Cheng and Kang Cong-Min and
Cai Zheng-Ting",
title = "One-carbon unit transfer quantum study of
{1,10-CH$^+$}-tetrahydroquinoxaline analog",
journal = j-IJQC,
volume = "92",
number = "5",
pages = "451--456",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10518",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Feb 2003",
}
@Article{Trindle:2003:CMC,
author = "Carl Trindle and Gavin Sacks and W. Dean Harman",
title = "Computational modeling of complexes of penta-ammine
osmium {(II)} with aromatic ligands",
journal = j-IJQC,
volume = "92",
number = "5",
pages = "457--456",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10512",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Feb 2003",
}
@Article{Fransson:2003:TTD,
author = "J. Fransson",
title = "Theory of time-dependent transport in quantum dot
systems",
journal = j-IJQC,
volume = "92",
number = "6",
pages = "471--477",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10527",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:49 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Feb 2003",
}
@Article{Xie:2003:TSR,
author = "Xiao-Guang Xie and Song Ye and Nan-Hua Shi and
Yong-Ming Zhou and Huai Cao",
title = "Theoretical study of the reactions of the {$^1
\Sigma^+$} ground state of {MS$^+$ (M = Sc, Y, and La)}
with oxygen-transfer reagent {MS$^+$ $+$ CO $
\rightarrow $ ScO$^+$ $+$ CS} in the gas phase",
journal = j-IJQC,
volume = "92",
number = "6",
pages = "478--483",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10514",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Feb 2003",
}
@Article{Ghosh:2003:FOD,
author = "Dulal C. Ghosh and Jibanananda Jana",
title = "Frontier orbital and density functional study of the
variation of the hard--soft behavior of monoborane
{(BH$_3$)} and boron trifluoride {(BF$_3$)} as a
function of angles of reorganization from planar
{(D$_{3h}$)} to pyramidal {(C$_{3v}$)} shape",
journal = j-IJQC,
volume = "92",
number = "6",
pages = "484--505",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10482",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Feb 2003",
}
@Article{Dimitrova:2003:IPV,
author = "Yordanka Dimitrova and Bistra A. Stamboliyska",
title = "Ab initio prediction of the vibrational spectra of the
hydrogen-bonded complexes between {CO} and {HONO$_2$}",
journal = j-IJQC,
volume = "92",
number = "6",
pages = "506--515",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10488",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Feb 2003",
}
@Article{Pejov:2003:DFS,
author = "Ljup{\v{c}}o Pejov",
title = "Density functional study of indole--pyrrole
heterodimer potential energy hypersurface",
journal = j-IJQC,
volume = "92",
number = "6",
pages = "516--527",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10519",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Feb 2003",
}
@Article{Du:2003:TIB,
author = "Mao-Hua Du and Hai-Ping Cheng",
title = "Transparent interface between classical molecular
dynamics and first-principles molecular dynamics",
journal = j-IJQC,
volume = "93",
number = "1",
pages = "1--8",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10480",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:49 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Feb 2003",
}
@Article{Guseinov:2003:CME,
author = "I. I. Guseinov and B. A. Mamedov",
title = "Calculation of molecular electric and magnetic
multipole moment integrals of integer and noninteger
$n$ {Slater} orbitals using overlap integrals",
journal = j-IJQC,
volume = "93",
number = "1",
pages = "9--19",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10522",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 Feb 2003",
}
@Article{Morales:2003:SSB,
author = "Daniel A. Morales",
title = "Systematic search of bounds for total $ \pi $-electron
energy",
journal = j-IJQC,
volume = "93",
number = "1",
pages = "20--31",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10535",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Feb 2003",
}
@Article{Zamora:2003:CES,
author = "Miguel A. Zamora and Marcelo F. Masman and Jos{\'e} A.
Bombasaro and M{\'o}nica L. Freile and Valdir Cechinel
Filho and Silvia N. L{\'o}pez and Susana A. Zacchino
and Ricardo D. Enriz",
title = "Conformational and electronic study of
{N}-phenylalkyl-3,4-dichloromaleimides: {Ab} initio and
{DFT} study",
journal = j-IJQC,
volume = "93",
number = "1",
pages = "32--46",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10524",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Feb 2003",
}
@Article{Ilarraza-Lomeli:2003:ECM,
author = "A. C. Ilarraza-Lomel{\'\i} and M. N.
Vald{\'e}s-Mart{\'\i}nez and A. L. Salas-Brito and R.
P. Mart{\'\i}nez-y-Romero and H. N.
N{\'u}{\~n}ez-Y{\'e}pez",
title = "Erratum: {Calculation of matrix elements in
relativistic quantum mechanics}",
journal = j-IJQC,
volume = "93",
number = "1",
pages = "47--47",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10557",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
note = "See \cite{Ilarraza-Lomeli:2002:CME}.",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Feb 2003",
}
@Article{Defranceschi:2003:PSN,
author = "M. Defranceschi and Cl. {Le Bris}",
title = "Preface: {Some} numerical methods and modeling issues
in quantum chemistry",
journal = j-IJQC,
volume = "93",
number = "2",
pages = "49--49",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10547",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:49 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Feb 2003",
}
@Article{Zhu:2003:AOC,
author = "Wusheng Zhu and Herschel Rabitz",
title = "Attaining optimal controls for manipulating quantum
systems",
journal = j-IJQC,
volume = "93",
number = "2",
pages = "50--58",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10536",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Mar 2003",
}
@Article{Guidotti:2003:CQC,
author = "C. Guidotti and O. Salvetti and N. Durante and U. T.
Lamanna and G. P. Arrighini",
title = "Computational quantum chemistry in terms of
multicenter {Slater}-type orbitals: {Entirely}
numerical procedure for the accurate evaluation of the
basic integrals",
journal = j-IJQC,
volume = "93",
number = "2",
pages = "59--71",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10537",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Feb 2003",
}
@Article{Talman:2003:NMM,
author = "James D. Talman",
title = "Numerical methods for multicenter integrals for
numerically defined basis functions applied in
molecular calculations",
journal = j-IJQC,
volume = "93",
number = "2",
pages = "72--90",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10538",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 Feb 2003",
}
@Article{DeFazio:2003:OPD,
author = "Dario {De Fazio} and Simonetta Cavalli and Vincenzo
Aquilanti",
title = "Orthogonal polynomials of a discrete variable as
expansion basis sets in quantum mechanics:
{Hyperquantization} algorithm",
journal = j-IJQC,
volume = "93",
number = "2",
pages = "91--111",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10566",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Mar 2003",
}
@Article{Kryachko:2003:GSS,
author = "Eugene S. Kryachko and Stephen Wilson",
title = "Generation of systematic sequences of even-tempered
basis sets: {Empirical} generating formulae",
journal = j-IJQC,
volume = "93",
number = "2",
pages = "112--120",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10540",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Feb 2003",
}
@Article{Mennucci:2003:IMP,
author = "Benedetta Mennucci and Roberto Cammi",
title = "Ab initio model to predict {NMR} shielding tensors for
solutes in liquid crystals",
journal = j-IJQC,
volume = "93",
number = "2",
pages = "121--130",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10541",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 Feb 2003",
}
@Article{Laug:2003:GFE,
author = "P. Laug and H. Borouchaki",
title = "Generation of finite element meshes on molecular
surfaces",
journal = j-IJQC,
volume = "93",
number = "2",
pages = "131--138",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10542",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 Feb 2003",
}
@Article{Fattebert:2003:FPM,
author = "Jean-Luc Fattebert and Fran{\c{c}}ois Gygi",
title = "First-principles molecular dynamics simulations in a
continuum solvent",
journal = j-IJQC,
volume = "93",
number = "2",
pages = "139--147",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10548",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Mar 2003",
}
@Article{Dolbeault:2003:VMR,
author = "Jean Dolbeault and Maria J. Esteban and Eric
S{\'e}r{\'e}",
title = "A variational method for relativistic computations in
atomic and molecular physics",
journal = j-IJQC,
volume = "93",
number = "3",
pages = "149--155",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10549",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:49 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 Mar 2003",
}
@Article{Berthier:2003:SCC,
author = "G. Berthier and M. Defranceschi and C. {Le Bris}",
title = "Shortcomings in computational chemistry",
journal = j-IJQC,
volume = "93",
number = "3",
pages = "156--165",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10550",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Mar 2003",
}
@Article{Savin:2003:ACA,
author = "A. Savin and F. Colonna and R. Pollet",
title = "Adiabatic connection approach to density functional
theory of electronic systems",
journal = j-IJQC,
volume = "93",
number = "3",
pages = "166--190",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10551",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Mar 2003",
}
@Article{Deleuze:2003:ISC,
author = "Michael S. Deleuze",
title = "The issues of size and charge consistency and the
implications of translation symmetry in advanced
{Green}'s function theories",
journal = j-IJQC,
volume = "93",
number = "3",
pages = "191--211",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10552",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Mar 2003",
}
@Article{Valdemoro:2003:RDC,
author = "C. Valdemoro and D. R. Alcoba and L. M. Tel",
title = "Recent developments in the contracted
{Schr{\"o}dinger} equation method: {Controlling} the
{N}-representability of the second-order reduced
density matrix",
journal = j-IJQC,
volume = "93",
number = "3",
pages = "212--222",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10553",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Mar 2003",
}
@Article{Maday:2003:PTA,
author = "Yvon Maday and Gabriel Turinici",
title = "Parallel in time algorithms for quantum control:
{Parareal} time discretization scheme",
journal = j-IJQC,
volume = "93",
number = "3",
pages = "223--228",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10554",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Mar 2003",
}
@Article{Monard:2003:DER,
author = "G{\'e}rald Monard and Xavier Prat-Resina and Angels
Gonz{\'a}lez-Lafont and Jos{\'e} M. Lluch",
title = "Determination of enzymatic reaction pathways using
{QM\slash MM} methods",
journal = j-IJQC,
volume = "93",
number = "3",
pages = "229--244",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10555",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Mar 2003",
}
@Article{Cassam-Chenai:2003:APM,
author = "P. Cassam-Chena{\"\i} and J. Li{\'e}vin",
title = "Alternative perturbation method for the molecular
vibration--rotation problem",
journal = j-IJQC,
volume = "93",
number = "3",
pages = "245--264",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10556",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Mar 2003",
}
@Article{Wang:2003:TDD,
author = "Yuekui Wang and Gerhard Raabe and Charlotte Repges and
J{\"o}rg Fleischhauer",
title = "Time-dependent density functional theory calculations
on the chiroptical properties of rubroflavin:
{Determination} of its absolute configuration by
comparison of measured and calculated {CD} spectra",
journal = j-IJQC,
volume = "93",
number = "4",
pages = "265--270",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10559",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:50 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Mar 2003",
}
@Article{Marin:2003:SMS,
author = "J. L. Marin and G. Campoy and R. Riera",
title = "Simple model to study some properties of {H} trapped
in solids",
journal = j-IJQC,
volume = "93",
number = "4",
pages = "271--274",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10565",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:50 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Mar 2003",
}
@Article{Cao:2003:FCL,
author = "Zexing Cao and Qianer Zhang",
title = "Is the {FeC} cluster linear? {Theoretical} study of
the equilibrium structure and bonding of {FeC}",
journal = j-IJQC,
volume = "93",
number = "4",
pages = "275--279",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10568",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:50 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Mar 2003",
}
@Article{Saha:2003:TDD,
author = "Aparna Saha and Pranab Sarkar",
title = "Tunneling dynamics of a double-well oscillator:
{Effects} of barrier fluctuation and thermal
modulation",
journal = j-IJQC,
volume = "93",
number = "4",
pages = "280--285",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10563",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:50 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Mar 2003",
}
@Article{Trindle:2003:SPT,
author = "Carl Trindle",
title = "Spin preference in twenty-valence electron systems of
form {XCCY}",
journal = j-IJQC,
volume = "93",
number = "4",
pages = "286--293",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10558",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:50 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Mar 2003",
}
@Article{Li:2003:QCSa,
author = "Ming Li and Wenxu Zheng and Rongxing He and Anmin
Tian",
title = "Quantum chemical study on enantioselective reduction
of keto oxime ether with borane catalyzed by
oxazaborolidine. {Part} 2. {Structures} of
catalyst-alkoxyborane adduct with a four-membered ring
and succeeding reaction intermediates",
journal = j-IJQC,
volume = "93",
number = "4",
pages = "294--306",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10534",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:50 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Mar 2003",
}
@Article{Li:2003:QCSb,
author = "Ming Li and Wenxu Zheng and Anmin Tian",
title = "Quantum chemical study on enantioselective reduction
of keto oxime ether with borane catalyzed by
oxazaborolidine. {Part} 3. {Properties} of
intermediates during hydride transfer",
journal = j-IJQC,
volume = "93",
number = "4",
pages = "307--316",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10533",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:50 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Mar 2003",
}
@Article{Takeda:2003:FON,
author = "R. Takeda and S. Yamanaka and K. Yamaguchi",
title = "Fractional occupation numbers and spin density
functional calculations of degenerate systems",
journal = j-IJQC,
volume = "93",
number = "5",
pages = "317--323",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10359",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:50 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Apr 2003",
}
@Article{Baruah:2003:DFS,
author = "Tunna Baruah and Mark R. Pederson",
title = "Density functional study of the conformers of
{Co$_4$}-based single-molecule magnet",
journal = j-IJQC,
volume = "93",
number = "5",
pages = "324--331",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10491",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:50 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Apr 2003",
}
@Article{Harris:2003:CCT,
author = "Frank E. Harris",
title = "Comment on {``Computation of Two-Center Coulomb
Integrals over Slater-Type Orbitals Using Elliptical
Coordinates''}",
journal = j-IJQC,
volume = "93",
number = "5",
pages = "332--334",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10567",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:50 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/bibnet/authors/h/harris-frank-e.bib;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
note = "See \cite{Ozmen:2003:CTC}.",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "9 Apr 2003",
}
@Article{Zhao:2003:DLA,
author = "Xian Zhao and Daren Guan and Xizhang Yi and Guibao Xu
and Minhua Jiang",
title = "Dynamic {Lie} algebraic formulation of second-order
optical nonlinearity for substituted benzenes",
journal = j-IJQC,
volume = "93",
number = "5",
pages = "335--343",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10564",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:50 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 Mar 2003",
}
@Article{Zheng:2003:IPE,
author = "Neng Wu Zheng and Tao Wang",
title = "Ionization potential of excited states of {Be}-like
sequence in the concept of iso-spectrum-level series",
journal = j-IJQC,
volume = "93",
number = "5",
pages = "344--350",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10487",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:50 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 Mar 2003",
}
@Article{Khakimov:2003:TBM,
author = "Z. M. Khakimov and F. T. Umarova and N. T. Sulaymonov
and A. E. Kiv and A. A. Levin",
title = "Tight-binding molecular dynamics simulation of {Si H}
bond dissociation in silicon clusters",
journal = j-IJQC,
volume = "93",
number = "5",
pages = "351--359",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10573",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:50 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Apr 2003",
}
@Article{Wang:2003:MIT,
author = "J. X. Wang and Sabre Kais",
title = "Metal--insulator transition in the {Hubbard} model on
a triangular lattice with disorders: {Renormalization}
group approach",
journal = j-IJQC,
volume = "93",
number = "5",
pages = "360--374",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10572",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:50 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Apr 2003",
}
@Article{Nikolaev:2003:ESP,
author = "A. V. Nikolaev and P. N. Dyachkov",
title = "Erratum: {Solution of periodic Poisson's equation and
the Hartree--Fock approach for solids with extended
electron states: Application to linear augmented plane
wave method, International Journal of Quantum
Chemistry, Volume 89, Number 2, 2002, pages 57--85}",
journal = j-IJQC,
volume = "93",
number = "5",
pages = "375--376",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10560",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:50 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
note = "See \cite{Nikolaev:2002:SPP}.",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Apr 2003",
}
@Article{Eskandari:2003:MBE,
author = "M. R. Eskandari and F. Faghihi",
title = "Minimum binding energy and size of the doubly muonic
{T$_3$} molecule",
journal = j-IJQC,
volume = "93",
number = "6",
pages = "377--383",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10574",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:50 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "9 Apr 2003",
}
@Article{Clark:2003:PAU,
author = "Aurora E. Clark and Ernest R. Davidson",
title = "Population analyses that utilize projection
operators",
journal = j-IJQC,
volume = "93",
number = "6",
pages = "384--394",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10576",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:50 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Apr 2003",
}
@Article{Corongiu:2003:GPG,
author = "Giorgina Corongiu and Paola Nava",
title = "Gas-phase geometries and energies of bis (2,2$^\prime
$-bipyridine) interacting either with {Cu(I)} or
{Ag(I)}: {Computational} study",
journal = j-IJQC,
volume = "93",
number = "6",
pages = "395--404",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10582",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:50 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Apr 2003",
}
@Article{Xu:2003:API,
author = "Xiao Ying Xu and Feng Cheng and Jian Hua Shen and Xiao
Min Luo and Li Li Chen and Li Duo Yue and Yi Du and Fei
Ye and Shan Hao Jiang and Da Yuan Zhu and Hua Liang
Jiang and Kai Xian Chen",
title = "Agonist--{PPAR}$ \gamma $ interactions: {Molecular}
modeling study with docking approach",
journal = j-IJQC,
volume = "93",
number = "6",
pages = "405--410",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10575",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:50 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "9 Apr 2003",
}
@Article{Nicolas:2003:TSS,
author = "In{\'e}s Nicol{\'a}s and Martha Vilchis and Nidia
Arag{\'o}n and Ren{\'e} Miranda and Germund Hojer and
Miguel Castro",
title = "Theoretical study of the structure and antimicrobial
activity of horminone",
journal = j-IJQC,
volume = "93",
number = "6",
pages = "411--421",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10581",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:50 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Apr 2003",
}
@Article{Arissawa:2003:INA,
author = "M{\'a}rcia Arissawa and Carlton Anthony Taft and
Judith Felcman",
title = "Investigation of nucleoside analogs with anti-{HIV}
activity",
journal = j-IJQC,
volume = "93",
number = "6",
pages = "422--432",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10580",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:50 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Apr 2003",
}
@Article{Vadapalli:2003:TEF,
author = "Ravi K. Vadapalli and Charles A. Weatherford and Ioana
Banicescu and Ricolindo L. Cari{\~n}o and Jianping
Zhu",
title = "Transient effect of a free particle wave packet in the
hydrodynamic formulation of the time-dependent
{Schr{\"o}dinger} equation",
journal = j-IJQC,
volume = "94",
number = "1",
pages = "1--6",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10571",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:50 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Apr 2003",
}
@Article{Wu:2003:CSI,
author = "Jian Wu and D. J. Klein and T. G. Schmalz",
title = "Computation on symmetry-invariant bases",
journal = j-IJQC,
volume = "94",
number = "1",
pages = "7--22",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10578",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:50 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Apr 2003",
}
@Article{Yi:2003:TIC,
author = "Hai-Bo Yi and Xiang-Yuan Li and Sheng-Yong Yang and
Xiao-Hui Duan",
title = "Theoretical investigation of charge transfer
excitation and charge recombination in
acenaphthylene--tetracyanoethylene complex",
journal = j-IJQC,
volume = "94",
number = "1",
pages = "23--35",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10604",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:50 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Apr 2003",
}
@Article{Okuno:2003:TEE,
author = "Yoshishige Okuno and Shinro Mashiko",
title = "Theory of excitation energy transfer regarded as
nonadiabatic transition 2: {Calculational} evidence of
nonadiabatic interaction causing intermolecular
excitation energy transfer",
journal = j-IJQC,
volume = "94",
number = "1",
pages = "36--43",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10579",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:50 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Apr 2003",
}
@Article{Zhou:2003:TII,
author = "Zhengyu Zhou and Benni Du and Fu Aiping and Weichao
Zhang",
title = "Theoretical investigation of the isomers photolysis
reaction for chlorine nitrate",
journal = j-IJQC,
volume = "94",
number = "1",
pages = "44--50",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10603",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:50 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Apr 2003",
}
@Article{Mireles:2003:TSM,
author = "N. Mireles and L. E. Sansores and A. Mart{\'\i}nez and
R. Salcedo",
title = "Theoretical study of 4-, 5-, 6-, and 7-member ring
superphane cages with a metal atom inside",
journal = j-IJQC,
volume = "94",
number = "1",
pages = "51--56",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10577",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:50 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Apr 2003",
}
@Article{Mondal:2003:SAC,
author = "Chandan Kumar Mondal and Kaushik Maji and S. P.
Bhattacharyya",
title = "Simple approach to computing tunneling time: {Test}
cases",
journal = j-IJQC,
volume = "94",
number = "2",
pages = "57--64",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10605",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:51 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Apr 2003",
}
@Article{Negadi:2003:RTB,
author = "Tidjani N{\'e}gadi",
title = "{Rumer}'s transformation, in biology, as the negation,
in classical logic",
journal = j-IJQC,
volume = "94",
number = "2",
pages = "65--74",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10602",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:51 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 May 2003",
}
@Article{Muller:2003:RPP,
author = "Imke B. M{\"u}ller and Robin Santra and Lorenz S.
Cederbaum",
title = "Resonances and pseudoresonances in a potential with
attractive {Coulomb} tail: {A} study using
analytic-continuation techniques",
journal = j-IJQC,
volume = "94",
number = "2",
pages = "75--92",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10598",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:51 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 May 2003",
}
@Article{Kakkar:2003:CDF,
author = "Rita Kakkar",
title = "{C$_3$H$_4$}: {Density} functional study of
interconversion of isomers",
journal = j-IJQC,
volume = "94",
number = "2",
pages = "93--104",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10600",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:51 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "9 May 2003",
}
@Article{Rivas-Silva:2003:DSD,
author = "J. F. Rivas-Silva and A. Flores-Riveros and M.
Berrondo",
title = "{DFT} study of {1-D} {Li$_6$Gd(BO$_3$)$_3$}",
journal = j-IJQC,
volume = "94",
number = "2",
pages = "105--112",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10612",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:51 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 May 2003",
}
@Article{Sandalov:2003:TSC,
author = "Igor Sandalov and B{\"o}rje Johansson and Olle
Eriksson",
title = "Theory of strongly correlated electron systems:
{Hubbard--Anderson} models from an exact {Hamiltonian},
and perturbation theory near the atomic limit within a
nonorthogonal basis set",
journal = j-IJQC,
volume = "94",
number = "3",
pages = "113--143",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10599",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:51 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 May 2003",
}
@Article{Cao:2003:BLF,
author = "Zexing Cao and Wei Wu and Qianer Zhang",
title = "Bond length features of linear carbon chains of finite
to infinite size: {Visual} interpretation from
{Pauling} bond orders",
journal = j-IJQC,
volume = "94",
number = "3",
pages = "144--149",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10628",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:51 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 May 2003",
}
@Article{Orgaz:2003:CBT,
author = "Emilio Orgaz and Jes{\'u}s Hern{\'a}ndez-Trujillo",
title = "Chemical bonding in ternary magnesium hydrides",
journal = j-IJQC,
volume = "94",
number = "3",
pages = "150--164",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10621",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:51 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Jun 2003",
}
@Article{Soriano-Correa:2003:PSP,
author = "Catalina Soriano-Correa and Rodolfo O. Esquivel and
Robin P. Sagar",
title = "Physicochemical and structural properties of
bacteriostatic sulfonamides: {Theoretical} study",
journal = j-IJQC,
volume = "94",
number = "3",
pages = "165--172",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10597",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:51 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 May 2003",
}
@Article{Bader:2003:LEQ,
author = "R. F. W. Bader",
title = "Letter to the editor: {Quantum} mechanics, or
orbitals?",
journal = j-IJQC,
volume = "94",
number = "3",
pages = "173--177",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10627",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:51 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 May 2003",
}
@Article{Urdaneta:2003:ADI,
author = "I. Urdaneta and J. L. Paz",
title = "Algebraic derivation of the iterative-perturbative
method as a global squeezing and displacement
transformation",
journal = j-IJQC,
volume = "94",
number = "4",
pages = "179--188",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10636",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:51 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 Jun 2003",
}
@Article{Palafox:2003:BST,
author = "M. Alcolea Palafox and V. K. Rastogi and Lalit
Mittal",
title = "Benzonitriles: {Survey} of their importance and
scaling of their vibrational frequencies",
journal = j-IJQC,
volume = "94",
number = "4",
pages = "189--204",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10561",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:51 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Jun 2003",
}
@Article{Ai:2003:IPT,
author = "Hongqi Ai and Yuxiang Bu and Ping Li",
title = "Intramolecular proton transfer induced by divalent
alkali earth metal cation in the gas state",
journal = j-IJQC,
volume = "94",
number = "4",
pages = "205--214",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10640",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:51 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Jun 2003",
}
@Article{Cabrera-Trujillo:2003:CPK,
author = "R. Cabrera-Trujillo and J. R. Sabin and Y. {\"O}hrn
and E. Deumens",
title = "Case for projectile kinetic energy gain in stopping
power studies",
journal = j-IJQC,
volume = "94",
number = "4",
pages = "215--221",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10642",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:51 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Jun 2003",
}
@Article{Putz:2003:EDS,
author = "Mihai V. Putz",
title = "Electronic density from structure factor determination
in small deformed crystals",
journal = j-IJQC,
volume = "94",
number = "4",
pages = "222--231",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10475",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:51 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Jun 2003",
}
@Article{Jiang:2003:PGD,
author = "Yang Jiang and Bo Tan and Zhong-Zhou Chen and Tong Liu
and Ru-Gang Zhong and Yan-Mei Li and David Jeremy
Stewart and Yu-Fen Zhao and Hua-Liang Jiang",
title = "Phosphoryl group differentiating $ \alpha $-amino
acids from $ \beta $- and $ \gamma $-amino acids in
prebiotic peptide formation",
journal = j-IJQC,
volume = "94",
number = "4",
pages = "232--241",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10562",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:51 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Jun 2003",
}
@Article{Saha:2003:DSS,
author = "Rajendra Saha and S. P. Bhattacharyya and Christopher
D. Taylor and Yong Zhao and Thomas R. Cundari",
title = "Direct solution of the {Schr{\"o}dinger} equation by a
parallel genetic algorithm: {Cases} of an exactly
solvable 2-{D} interacting oscillator and the hydrogen
atom",
journal = j-IJQC,
volume = "94",
number = "5",
pages = "243--250",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10685",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:51 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Jul 2003",
}
@Article{Martinez:2003:CPH,
author = "A. Martinez and P. Otto and J. Ladik",
title = "Coupled-perturbed {Hartree--Fock} theory for
quasi--one-dimensional periodic systems: {Calculation}
of static and dynamic nonlinear optical properties of
model systems",
journal = j-IJQC,
volume = "94",
number = "5",
pages = "251--268",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10750",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:51 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 Jul 2003",
}
@Article{Li:2003:SSB,
author = "Qian Shu Li and Qiao Jin and Qiong Luo and Au Chin
Tang and Jian Kang Yu and Hong Xing Zhang",
title = "Structure and stability of {B$_6$}, {B$_6^+$}, and
{B$_6^-$} clusters",
journal = j-IJQC,
volume = "94",
number = "5",
pages = "269--278",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10682",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:51 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Jul 2003",
}
@Article{Xia:2003:DSC,
author = "Qi Ying Xia and He Ming Xiao and Xue Hai Ju and Xue
Dong Gong",
title = "{DFT} study on cooperativity in the interactions of
hydrazoic acid clusters",
journal = j-IJQC,
volume = "94",
number = "5",
pages = "279--286",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10643",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:51 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Jun 2003",
}
@Article{Worthington:2003:KIE,
author = "Sharon E. Worthington and Adrian E. Roitberg and
Morris Krauss",
title = "Kinetic isotope effects in the active site of {{\em B.
subtilis\/}} chorismate mutase",
journal = j-IJQC,
volume = "94",
number = "5",
pages = "287--292",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10641",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:51 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 Jul 2003",
}
@Article{Ding:2003:RCG,
author = "Shiliang Ding and Meishan Wang and Dongtai Feng and
Bofu Li and Jiazhong Sun",
title = "Recoupling coefficients of group {SO} (4) and their
application to linear tetratomic molecules",
journal = j-IJQC,
volume = "94",
number = "6",
pages = "293--301",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10635",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:51 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Jul 2003",
}
@Article{Gineityte:2003:SAI,
author = "V. Gineityte",
title = "Semilocalized approach to investigation of chemical
reactivity",
journal = j-IJQC,
volume = "94",
number = "6",
pages = "302--316",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10704",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:51 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 Jul 2003",
}
@Article{Piris:2003:OPD,
author = "Mario Piris and Peter Otto",
title = "One-particle density matrix functional for correlation
in molecular systems",
journal = j-IJQC,
volume = "94",
number = "6",
pages = "317--323",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10707",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:51 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Jul 2003",
}
@Article{Bofill:2003:RUH,
author = "Josep Maria Bofill",
title = "Remarks on the updated {Hessian} matrix methods",
journal = j-IJQC,
volume = "94",
number = "6",
pages = "324--332",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10709",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:51 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Jul 2003",
}
@Article{Ketrat:2003:TSA,
author = "Sombat Ketrat and Jumras Limtrakul",
title = "Theoretical study of the adsorption of ethylene on
alkali-exchanged zeolites",
journal = j-IJQC,
volume = "94",
number = "6",
pages = "333--340",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10706",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:51 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 Jul 2003",
}
@Article{Sulston:2003:MBO,
author = "K. W. Sulston and S. G. Davison and B. L. Burrows",
title = "Multisite bond and overlap treatment of polymer-chain
band structure",
journal = j-IJQC,
volume = "94",
number = "6",
pages = "341--346",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10684",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:51 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Jul 2003",
}
@Article{Bonatsos:2003:MSR,
author = "Dennis Bonatsos and B. A. Kotsos and P. P. Raychev and
P. A. Terziev",
title = "Molecular spectra from rotationally invariant
{Hamiltonians} based on the quantum algebra $ {\rm
su}_q $ (2) and irreducible tensor operators under $
{\rm su}_q $ (2)",
journal = j-IJQC,
volume = "95",
number = "1",
pages = "1--20",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10714",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:52 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Jul 2003",
}
@Article{Amovilli:2003:AAE,
author = "C. Amovilli and {\'A}. Nagy and N. H. March",
title = "Approximate ansatz for the expansion of the
spherically averaged wave function in terms of
interelectronic separation $ r_{12} $ for the {Hookean}
atom, atomic ions, and the {H$_2$} molecule",
journal = j-IJQC,
volume = "95",
number = "1",
pages = "21--29",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10705",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:52 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Jul 2003",
}
@Article{Meng:2003:TDW,
author = "Qing-Tian Meng and Guang-Hui Yang and Ke-Li Han",
title = "Time-dependent wave packet approach to {Rabi}
oscillation in strong laser field",
journal = j-IJQC,
volume = "95",
number = "1",
pages = "30--36",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10712",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:52 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Aug 2003",
}
@Article{Zambrano:2003:SEP,
author = "Cesar Zambrano and Alfredo Sanchez and Luis Miguel
Procel and Arvids Stashans",
title = "Structural and electronic properties of
{PbZr$_x$Ti$_{1 - x}$O$_3$} ($ x = 0.5, 0.375$): {A}
quantum chemical study",
journal = j-IJQC,
volume = "95",
number = "1",
pages = "37--43",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10711",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:52 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Jul 2003",
}
@Article{Kumar:2003:SDD,
author = "Anil Kumar and Marcus Elstner and S{\'a}ndor Suhai",
title = "{SCC-DFTB-D} study of intercalating carcinogens:
{Benzo(a)pyrene} and its metabolites complexed with the
{G--C} base pair",
journal = j-IJQC,
volume = "95",
number = "1",
pages = "44--59",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10715",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:52 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Aug 2003",
}
@Article{Smeyers:2003:PXB,
author = "Yves G. Smeyers and Wagner B. {De Almeida}",
title = "Preface: {XI Brazilian Symposium on Theoretical
Chemistry, 18--21 November 2001, Hotel Gl{\'o}ria,
Caxambu, Minas Gerais, Brazil}",
journal = j-IJQC,
volume = "95",
number = "2",
pages = "61--62",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10694",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 17:32:38 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 Jun 2003",
}
@Article{Anonymous:2003:LPb,
author = "Anonymous",
title = "List of participants",
journal = j-IJQC,
volume = "95",
number = "2",
pages = "63--78",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10695",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 17:32:38 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Aug 2003",
}
@Article{DaCostaSilva:2003:SVC,
author = "Fabr{\'\i}cio {Da Costa Silva} and Luiz A. F. Coelho
and Frederico W. Tavares and M{\'a}rcio J. E. M.
Cardoso",
title = "Shear viscosity calculated by perturbation theory and
molecular dynamics for dense fluids",
journal = j-IJQC,
volume = "95",
number = "2",
pages = "79--87",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10762",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 17:32:38 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Aug 2003",
}
@Article{Souza:2003:FCA,
author = "Sarai S. Souza and Maria Matos",
title = "Finite-cluster approximation for deep-level impurities
in silicon carbide",
journal = j-IJQC,
volume = "95",
number = "2",
pages = "88--96",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10657",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 17:32:38 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Jul 2003",
}
@Article{Viterbo:2003:ISP,
author = "V. C. Viterbo and J. L. Neves and J. P. Braga and R.
P. G. Monteiro and W. F. {De Magalh{\~a}es}",
title = "Inversion of simulated positron annihilation lifetime
spectra by moving boundary subspaces",
journal = j-IJQC,
volume = "95",
number = "2",
pages = "97--102",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10658",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 17:32:38 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 Jun 2003",
}
@Article{Liu:2003:NGD,
author = "Chao-Ping Liu and J. J. Soares Neto",
title = "Numerically generated {DVR} and generator coordinate
approximation for calculating rotational energies of
{H} and {H$_2$O}",
journal = j-IJQC,
volume = "95",
number = "2",
pages = "103--111",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10659",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 17:32:38 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Jun 2003",
}
@Article{Lordeiro:2003:DMS,
author = "R. A. Lordeiro and F. F. Guimar{\~a}es and J. C.
Belchior and R. L. Johnston",
title = "Determination of main structural compositions of
nanoalloy clusters of {Cu$_x$Au$_y$} $ (x + y \leq 30)$
using a genetic algorithm approach",
journal = j-IJQC,
volume = "95",
number = "2",
pages = "112--125",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10660",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 17:32:38 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 Jun 2003",
}
@Article{Honorio:2003:ASE,
author = "K. M. Hon{\'o}rio and A. B. F. {Da Silva}",
title = "An {AM1} study on the electron-donating and
electron-accepting character of biomolecules",
journal = j-IJQC,
volume = "95",
number = "2",
pages = "126--132",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10661",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 17:32:38 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Jun 2003",
}
@Article{Alves:2003:TSS,
author = "C. N. Alves and O. A. S. Romero and A. B. F. {Da
Silva}",
title = "Theoretical study on the stereochemistry of
intramolecular hetero {Diels--Alder} cycloaddition
reactions of azoalkenes",
journal = j-IJQC,
volume = "95",
number = "2",
pages = "133--136",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10662",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 17:32:38 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Jun 2003",
}
@Article{Rosseto:2003:TMA,
author = "Renato Rosseto and Maria Domingues Vargas and Jordan
{Del Nero}",
title = "Theoretical modeling of alkynes",
journal = j-IJQC,
volume = "95",
number = "2",
pages = "137--143",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10663",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 17:32:38 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Jun 2003",
}
@Article{Pires:2003:GBS,
author = "Jos{\'e} M. Pires and F. E. Jorge",
title = "{Gaussian} basis sets for polyatomic molecules
containing first- and second-row atoms",
journal = j-IJQC,
volume = "95",
number = "2",
pages = "144--148",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10664",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 17:32:38 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 Jun 2003",
}
@Article{Silva:2003:QCS,
author = "Washington B. Silva and Eberth de A. Corr{\^e}a and
Paulo H. Acioli and Ricardo Gargano",
title = "Quantum and classical study of vibrational states of
{H$_2$}$^+$ and {H$_3$}$^+$ molecules",
journal = j-IJQC,
volume = "95",
number = "2",
pages = "149--152",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10665",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 17:32:38 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Aug 2003",
}
@Article{DaSilvaPinheiro:2003:DPB,
author = "Cleber {Da Silva Pinheiro} and Geraldo {Magela e
Silva}",
title = "Dynamics of polarons and bipolarons with interchain
coupling in conjugated polymers",
journal = j-IJQC,
volume = "95",
number = "2",
pages = "153--158",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10666",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 17:32:38 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Jun 2003",
}
@Article{Vilela:2003:QTC,
author = "Alessandra F. A. Vilela and Ricardo Gargano and Kleber
C. Mundim and J. J. Soares Neto",
title = "Quasiclassical trajectory calculations of isotopic
reactions {Na + XF $ \rightarrow $ NaF + X (X $=$ D, T
and M$ \mu $)} on two different potential energy
surfaces",
journal = j-IJQC,
volume = "95",
number = "2",
pages = "159--163",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10667",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 17:32:38 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 Jul 2003",
}
@Article{Xavier:2003:IMM,
author = "Eder Severino Xavier and H{\'e}lio Anderson Duarte",
title = "Interaction of {M\bond{}Sn (M $=$ Ru, Rh, Pd)} dimers
with {CH$_2$} and {CF$_2$}: {A} density functional
study",
journal = j-IJQC,
volume = "95",
number = "2",
pages = "164--176",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10668",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 17:32:38 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Jun 2003",
}
@Article{Salazar:2003:DFT,
author = "Mary C. Salazar and Jos{\'e} L. Paz and Antonio J.
Hern{\'a}ndez and Carlos {Manzanares I} and Eduardo V.
Lude{\~n}a",
title = "Density functional theory test study on the
{CO\dottedbond{}He} dimer",
journal = j-IJQC,
volume = "95",
number = "2",
pages = "177--183",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10669",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 17:32:38 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Jun 2003",
}
@Article{Neto:2003:GBS,
author = "A. Canal Neto and B. L. Rodrigues and F. E. Jorge and
E. V. R. {De Castro}",
title = "{Gaussian} basis sets for low-lying excited states of
the atoms from {He} to {Kr}",
journal = j-IJQC,
volume = "95",
number = "2",
pages = "184--189",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10670",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 17:32:38 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 Jul 2003",
}
@Article{Librelon:2003:HAG,
author = "P. R. Librelon and F. E. Jorge",
title = "Highly accurate {Gaussian} basis sets for the atoms
from {H} through {Xe}",
journal = j-IJQC,
volume = "95",
number = "2",
pages = "190--193",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10671",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 17:32:38 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Jun 2003",
}
@Article{Duani:2003:IQS,
author = "Helena Duani and H{\'e}lio A. Duarte and Wagner B. {De
Almeida}",
title = "Investigation of the quality of standard sulfur basis
sets for molecules using a new generator coordinate
method approach: {Application} to 2,2$^\prime
$-bithiophene",
journal = j-IJQC,
volume = "95",
number = "2",
pages = "194--204",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10672",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 17:32:38 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Jun 2003",
}
@Article{Pelegrini:2003:MST,
author = "Marina Pelegrini and Orlando Roberto-Neto and
Francisco B. C. Machado",
title = "{MRSDCI} study of the two lower-lying doublet
electronic states of the {BeB}, {MgB}, and {CaB}
molecules",
journal = j-IJQC,
volume = "95",
number = "3",
pages = "205--212",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10673",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:52 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Jun 2003",
}
@Article{DelNero:2003:IES,
author = "Jordan {Del Nero} and Celso P. {De Melo}",
title = "Investigation of the excited states of resveratrol and
related molecules",
journal = j-IJQC,
volume = "95",
number = "3",
pages = "213--218",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10676",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:52 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Aug 2003",
}
@Article{Lavarda:2003:RBA,
author = "F. C. Lavarda",
title = "Relation between antioxidant activity and electronic
structure of phenols",
journal = j-IJQC,
volume = "95",
number = "3",
pages = "219--223",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10692",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:52 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Jul 2003",
}
@Article{PereiraDaSilva:2003:PQS,
author = "Andre Elvas {Pereira Da Silva} and Geraldo {Magela e
Silva}",
title = "Polyacetylene as a qubit system",
journal = j-IJQC,
volume = "95",
number = "3",
pages = "224--229",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10677",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:52 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Jul 2003",
}
@Article{Marcal:2003:IMT,
author = "Nei Mar{\c{c}}al and Bernardo Laks",
title = "Insulator-to-metal transition on polyselenophene",
journal = j-IJQC,
volume = "95",
number = "3",
pages = "230--236",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10678",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:52 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Jul 2003",
}
@Article{Kiralj:2003:CCC,
author = "Rudolf Kiralj and M{\'a}rcia M. C. Ferreira",
title = "Combined computational and chemometric study of 1
{H}-indole-3-acetic acid",
journal = j-IJQC,
volume = "95",
number = "3",
pages = "237--251",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10693",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:52 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Aug 2003",
}
@Article{Giro:2003:SSE,
author = "R. Giro and D. S. Galv{\~a}o",
title = "Semiempirical studies of the electronic structure of
polyphenylene sulfide phenyleneamine",
journal = j-IJQC,
volume = "95",
number = "3",
pages = "252--259",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10722",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:52 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Aug 2003",
}
@Article{Lee:2003:ERE,
author = "M.-T. Lee and I. Iga and L. M. Brescansin and L. E.
Machado",
title = "Elastic and rotational excitation cross sections for
electron--nitrous oxide collisions",
journal = j-IJQC,
volume = "95",
number = "3",
pages = "260--266",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10679",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:52 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Aug 2003",
}
@Article{Ramalho:2003:INI,
author = "Teodorico C. Ramalho and Tales L. C. Martins and Luiz
Eduardo and Pizarro Borges and Jos{\'e} Daniel
Figueroa-Villar",
title = "Influence of nonbonded interactions in the kinetics of
formation of chalcogenol esters from
chalcogenoacetylenes",
journal = j-IJQC,
volume = "95",
number = "3",
pages = "267--273",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10680",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:52 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Jul 2003",
}
@Article{Nascimento:2003:RMG,
author = "D. L. Nascimento and A. L. A. Fonseca",
title = "Relativistic method to get analytic solutions for
many-body problems: {Application} to the {H} molecule",
journal = j-IJQC,
volume = "95",
number = "3",
pages = "274--280",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10681",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:52 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Jul 2003",
}
@Article{Filho:2003:UNN,
author = "T. M. Rocha Filho and Z. T. {Oliveira, Jr.} and L. A.
C. Malbouisson and R. Gargano and J. J. Soares Neto",
title = "The use of neural networks for fitting potential
energy surfaces: {A} comparative case study for the {H}
molecule",
journal = j-IJQC,
volume = "95",
number = "3",
pages = "281--288",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10696",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:52 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Aug 2003",
}
@Article{Amaral:2003:QMH,
author = "M. S. Amaral and M. Loos and A. S. Ito",
title = "A {QM\slash MM} hybrid simulation of
5-hydroxytryptophan in solution",
journal = j-IJQC,
volume = "95",
number = "3",
pages = "289--294",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10697",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:52 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Jul 2003",
}
@Article{Costa:2003:PRN,
author = "Maria Cristina Andreazza Costa and Lauro Euclides
Soares Barata and Bartira Rossi-Bergmann and Yuji
Takahata",
title = "Pattern recognition and neural networks applied to
structure--activity relationships of neolignans tested
against {Leishmania} amazonensis using quantum chemical
and topological descriptors",
journal = j-IJQC,
volume = "95",
number = "3",
pages = "295--302",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10698",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:52 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Aug 2003",
}
@Article{Laschuk:2003:IPW,
author = "Eduardo F. Laschuk and M{\'a}rcio M. Martins and
Stefano Evangelisti",
title = "Ab initio potentials for weakly interacting systems:
{Homonuclear} rare gas dimers",
journal = j-IJQC,
volume = "95",
number = "3",
pages = "303--312",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10738",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:52 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Aug 2003",
}
@Article{Faria:2003:CAE,
author = "Luciano Emerich Faria and Claudio Luis Donnici and
J{\'u}lio C{\'e}sar Dias Lopes",
title = "Conformational analysis and electronic interactions of
2-thiosubstituted cyclohexanones by semiempirical
method {PM3}",
journal = j-IJQC,
volume = "95",
number = "3",
pages = "313--321",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10699",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:52 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Aug 2003",
}
@Article{DeMCarneiro:2003:HEH,
author = "Jos{\'e} Walkimar {De M.Carneiro} and Jacques F. Dias
and Jos{\'e} Glauco R. Tostes and Peter R. Seidl and
Carlton A. Taft",
title = "Hyperconjugation effects of hydroxyl and amine groups
on chemical shifts of neighboring carbon nuclei",
journal = j-IJQC,
volume = "95",
number = "3",
pages = "322--328",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10760",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:52 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Aug 2003",
}
@Article{Guerini:2003:SEV,
author = "Silvete Guerini and Paulo Piquini",
title = "Structural, electronic, and vibrational properties of
{B$_x$N$_y$} $ (x + y = 6)$ clusters",
journal = j-IJQC,
volume = "95",
number = "3",
pages = "329--335",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10700",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:52 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Aug 2003",
}
@Article{Lavor:2003:DAG,
author = "Carlile Lavor",
title = "A deterministic approach for global minimization of
molecular potential energy functions",
journal = j-IJQC,
volume = "95",
number = "3",
pages = "336--343",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10701",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:52 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Jul 2003",
}
@Article{Ohrn:2003:Ia,
author = "N. Y. {\"O}hrn and J. R. Sabin",
title = "Introduction",
journal = j-IJQC,
volume = "95",
number = "4--5",
pages = "345--345",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10793",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 17:39:40 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Sep 2003",
}
@Article{Anonymous:2003:LPc,
author = "Anonymous",
title = "List of participants",
journal = j-IJQC,
volume = "95",
number = "4--5",
pages = "346--364",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10794",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 17:39:40 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Sep 2003",
}
@Article{King:2003:ECA,
author = "James W. King and Stephen P. Molnar",
title = "Electronic and charge aspects of potential endocrine
disruptors: {Applications} to pharmacological
clustering",
journal = j-IJQC,
volume = "95",
number = "4--5",
pages = "365--371",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10755",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 17:39:40 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Aug 2003",
}
@Article{Ohta:2003:UQM,
author = "Yasuhito Ohta and Koji Ohta and Kenichi Kinugawa",
title = "Unified quantum molecular dynamics method based on
centroid molecular dynamics and semiempirical molecular
orbital theory",
journal = j-IJQC,
volume = "95",
number = "4--5",
pages = "372--379",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10619",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 17:39:40 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Jun 2003",
}
@Article{Boettger:2003:SPF,
author = "Jonathan Carl Boettger",
title = "Spin-polarized fully relativistic linear combinations
of {Gaussian}-type orbitals calculations for {{\em
fcc}} plutonium",
journal = j-IJQC,
volume = "95",
number = "4--5",
pages = "380--386",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10588",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 17:39:40 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 Apr 2003",
}
@Article{Pan:2003:CHK,
author = "Xiao-Yin Pan and Viraht Sahni",
title = "Corollary to the {Hohenberg--Kohn} theorem",
journal = j-IJQC,
volume = "95",
number = "4--5",
pages = "387--393",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10595",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 17:39:40 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Apr 2003",
}
@Article{Zhang:2003:GTB,
author = "X.-G. Zhang and P. S. Krsti{\'c} and W. H. Butler",
title = "Generalized tight-binding approach for molecular
electronics modeling",
journal = j-IJQC,
volume = "95",
number = "4--5",
pages = "394--403",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10675",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 17:39:40 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Jul 2003",
}
@Article{Kutzelnigg:2003:EPF,
author = "Werner Kutzelnigg",
title = "$n$-{Electron} problem and its formulation in terms of
$k$-particle density cumulants",
journal = j-IJQC,
volume = "95",
number = "4--5",
pages = "404--423",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10751",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 17:39:40 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Sep 2003",
}
@Article{Weiner:2003:NMG,
author = "B. Weiner",
title = "A novel method for generating approximate
wavefunctions",
journal = j-IJQC,
volume = "95",
number = "4--5",
pages = "424--441",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10593",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 17:39:40 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Apr 2003",
}
@Article{Talman:2003:ONO,
author = "James D. Talman",
title = "Optimization of numerical orbitals in molecular
{MO-LCAO} calculations",
journal = j-IJQC,
volume = "95",
number = "4--5",
pages = "442--450",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10781",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 17:39:40 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 Sep 2003",
}
@Article{Misra:2003:IEM,
author = "Anirban Misra and D. J. Klein and Sambhu N. Datta and
N. H. March",
title = "Internal energy and magnetic moment of
three-dimensional ferromagnets",
journal = j-IJQC,
volume = "95",
number = "4--5",
pages = "451--454",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10594",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 17:39:40 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 Apr 2003",
}
@Article{Wu:2003:SVB,
author = "Jian Wu and T. G. Schmalz and D. J. Klein",
title = "Semiempirical valence-bond resonance energies for
alternant conjugated hydrocarbons containing
four-membered rings",
journal = j-IJQC,
volume = "95",
number = "4--5",
pages = "455--460",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10590",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 17:39:40 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 Apr 2003",
}
@Article{Nakano:2003:MCW,
author = "Masayoshi Nakano and Kizashi Yamaguchi",
title = "{Monte Carlo Wave Function (MCWF)} approach to
dissipative quantum systems interacting with a
single-mode quantized field",
journal = j-IJQC,
volume = "95",
number = "4--5",
pages = "461--471",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10752",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 17:39:40 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Sep 2003",
}
@Article{Takahata:2003:OTE,
author = "Masahiro Takahata and Masayoshi Nakano and Satoru
Yamada and Kizashi Yamaguchi",
title = "One- and two-exciton migration dynamics of a dendritic
molecular aggregate",
journal = j-IJQC,
volume = "95",
number = "4--5",
pages = "472--478",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10702",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 17:39:40 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Aug 2003",
}
@Article{Hutter:2003:MPT,
author = "Michael C. Hutter and Volkhard Helms",
title = "Mechanism of phosphoryl transfer in kinases
investigated by semiempirical calculations",
journal = j-IJQC,
volume = "95",
number = "4--5",
pages = "479--486",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10651",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 17:39:40 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Jun 2003",
}
@Article{Rehr:2003:TDD,
author = "J. J. Rehr and A. L. Ankudinov",
title = "Time-dependent density functional theory calculations
of {X}-ray absorption",
journal = j-IJQC,
volume = "95",
number = "4--5",
pages = "487--492",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10703",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 17:39:40 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Aug 2003",
}
@Article{Lambin:2003:CSI,
author = "P. Lambin and G. I. M{\'a}rk and V. Meunier and L. P.
Bir{\'o}",
title = "Computation of {STM} images of carbon nanotubes",
journal = j-IJQC,
volume = "95",
number = "4--5",
pages = "493--503",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10587",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 17:39:40 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 Apr 2003",
}
@Article{Porter:2003:FOP,
author = "L. E. Porter",
title = "Further observations of projectile-$z$ dependence in
target parameters of modified {Bethe--Bloch} theory",
journal = j-IJQC,
volume = "95",
number = "4--5",
pages = "504--511",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10589",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 17:39:40 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 Apr 2003",
}
@Article{Yamanaka:2003:SCF,
author = "S. Yamanaka and R. Takeda and T. Kawakami and S.
Nakano and D. Yamaki and S. Yamada and K. Nakata and T.
Sakuma and T. Takada and K. Yamaguchi",
title = "Spin correlation functions by generalized spin orbital
density functional and multireference approaches",
journal = j-IJQC,
volume = "95",
number = "4--5",
pages = "512--520",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10753",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 17:39:40 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Aug 2003",
}
@Article{Bittner:2003:ERD,
author = "Eric R. Bittner and Stoyan Karabunarliev",
title = "Energy relaxation dynamics and universal scaling laws
in organic light-emitting diodes",
journal = j-IJQC,
volume = "95",
number = "4--5",
pages = "521--531",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10754",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 17:39:40 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Sep 2003",
}
@Article{Isobe:2003:UCI,
author = "Hiroshi Isobe and Shusuke Yamanaka and Kizashi
Yamaguchi",
title = "Utility of chemical indices for transition structures
of pericyclic reactions: {Case} study of the cope
rearrangement",
journal = j-IJQC,
volume = "95",
number = "4--5",
pages = "532--545",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10782",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 17:39:40 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 Sep 2003",
}
@Article{Claeyssens:2003:BPC,
author = "Frederik Claeyssens and Josep M. Oliva and Paul W. May
and Neil L. Allan",
title = "Binary phosphorus--carbon compounds: {The} series
{P$_4$C$_{3 + 8n}$}",
journal = j-IJQC,
volume = "95",
number = "4--5",
pages = "546--553",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10592",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 17:39:40 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "9 May 2003",
}
@Article{Tei:2003:SDN,
author = "Minaru Tei and Yoichi Mizuno and Yoshinori Manmoto and
Ryuichi Sawae and Kenichi Takarabe",
title = "Study of decoherence in a {NMR} quantum computer using
tetrafluoropyridine",
journal = j-IJQC,
volume = "95",
number = "4--5",
pages = "554--557",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10686",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 17:39:40 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Jul 2003",
}
@Article{Sawae:2003:GCI,
author = "Ryuichi Sawae and Toshio Sakata and Minaru Tei and
Kenichi Takarabe and Yoshinori Manmoto",
title = "{Gray} code and the initialization problem of {NMR}
quantum computers",
journal = j-IJQC,
volume = "95",
number = "4--5",
pages = "558--560",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10631",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 17:39:40 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Jun 2003",
}
@Article{Kim:2003:ISI,
author = "Seong-Gon Kim and Sungho Kim and Jun Shen and B. Z.
Nosho and S. C. Erwin and L. J. Whitman",
title = "Interface structures of {III--V} semiconductor
heterostructures",
journal = j-IJQC,
volume = "95",
number = "4--5",
pages = "561--571",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10687",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 17:39:40 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Jul 2003",
}
@Article{Ludwig:2003:EPB,
author = "Valdemir Ludwig and Kaline Coutinho and Antonio Carlos
Borin and Sylvio Canuto",
title = "Electronic polarization of {1H}-benzotriazole in
water: {Ground} and first excited-state dipole
moments",
journal = j-IJQC,
volume = "95",
number = "4--5",
pages = "572--579",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10688",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 17:39:40 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Jul 2003",
}
@Article{Head:2003:IRO,
author = "John D. Head",
title = "Inclusion of {Rydberg} orbitals in semiempirical
calculations on excited states?",
journal = j-IJQC,
volume = "95",
number = "4--5",
pages = "580--592",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10624",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 17:39:40 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Jun 2003",
}
@Article{Ortiz:2003:QAE,
author = "J. V. Ortiz",
title = "Quasiparticle approximations and electron propagator
theory",
journal = j-IJQC,
volume = "95",
number = "4--5",
pages = "593--599",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10632",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 17:39:40 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Sep 2003",
}
@Article{Klein:2003:QDR,
author = "D. J. Klein",
title = "Quasilocal defects in regular planar networks:
{Categorization} for molecular cones",
journal = j-IJQC,
volume = "95",
number = "4--5",
pages = "600--616",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10774",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 17:39:40 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 Sep 2003",
}
@Article{Ge:2003:GOS,
author = "Yingbin Ge and John D. Head",
title = "Global optimization of {Si$_x$H$_y$} at the ab initio
level via an iteratively parametrized semiempirical
method",
journal = j-IJQC,
volume = "95",
number = "4--5",
pages = "617--626",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10630",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 17:39:40 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Jun 2003",
}
@Article{Renugopalakrishnan:2003:RBD,
author = "V. Renugopalakrishnan and A. Strzelczyk and Pingzou Li
and A. A. Mokhnatyuk and Sachin H. Gursahani and Mahesh
Nagaraju and M. Prabhakaran and H. Arjomandi and Shoba
L. Lakka",
title = "Retroengineering bacteriorhodopsins: {Design} of smart
proteins by bionanotechnology",
journal = j-IJQC,
volume = "95",
number = "4--5",
pages = "627--631",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10654",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 17:39:40 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Jun 2003",
}
@Article{Jin:2003:CPR,
author = "Ping Jin and Tore Brinck and Jane S. Murray and Peter
Politzer",
title = "Computational prediction of relative group
polarizabilities",
journal = j-IJQC,
volume = "95",
number = "4--5",
pages = "632--637",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10639",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 17:39:40 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Jun 2003",
}
@Article{Podeszwa:2003:COS,
author = "Rafa{\l} Podeszwa and Rodney J. Bartlett",
title = "Crystal orbital study of polycarbonyl",
journal = j-IJQC,
volume = "95",
number = "4--5",
pages = "638--642",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10655",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 17:39:40 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Jun 2003",
}
@Article{Hazra:2003:DEI,
author = "Anirban Hazra and Marcel Nooijen",
title = "Derivation and efficient implementation of a recursion
formula to calculate harmonic {Franck--Condon} factors
for polyatomic molecules",
journal = j-IJQC,
volume = "95",
number = "4--5",
pages = "643--657",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10723",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Oct 5 17:39:40 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Aug 2003",
}
@Article{Barnett:2003:LCA,
author = "Michael P. Barnett and James Harrison",
title = "{Leland Cullen Allen}",
journal = j-IJQC,
volume = "95",
number = "6",
pages = "659--662",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10763",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:52 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Sep 2003",
}
@Article{Anonymous:2003:LCA,
author = "Anonymous",
title = "{Leland Cullen Allen}: {Bibliography} and theses",
journal = j-IJQC,
volume = "95",
number = "6",
pages = "663--677",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10783",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:52 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Sep 2003",
}
@Article{Lesk:2003:EPB,
author = "Arthur M. Lesk",
title = "From electrons to proteins and back again",
journal = j-IJQC,
volume = "95",
number = "6",
pages = "678--682",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10653",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:52 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Jul 2003",
}
@Article{Rauk:2003:PEB,
author = "A. Rauk and D. A. Armstrong",
title = "Potential energy barriers for dissociative attachment
to {HF.HF} and {HCl.HCl}: {Ab} initio study",
journal = j-IJQC,
volume = "95",
number = "6",
pages = "683--696",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10607",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:52 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
note = "See erratum \cite{Rauk:2004:EPE}.",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 Jul 2003",
}
@Article{Gearhart:2003:MQM,
author = "Dorothy J. Gearhart and James F. Harrison and
Katharine L. C. Hunt",
title = "Molecular quadrupole moments of {HCCH}, {FCCF}, and
{ClCCCl}",
journal = j-IJQC,
volume = "95",
number = "6",
pages = "697--705",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10586",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:52 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Apr 2003",
}
@Article{Gaffney:2003:CDM,
author = "Shannon M. Gaffney and Joseph F. Capitani and Lyana
Castaldo and Abhijit Mitra",
title = "Critical distance model for the energy of activation
of the {Bergman} cyclization of enediynes",
journal = j-IJQC,
volume = "95",
number = "6",
pages = "706--712",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10689",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:52 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Sep 2003",
}
@Article{Deakyne:2003:RBD,
author = "Carol A. Deakyne and Le Li and Wencui Zheng and Danyu
Xu and Joel F. Liebman",
title = "Regularities in the bond dissociation enthalpies of
molecules of types {AB} and {BAB}: {Energetics} of 10-
and 16-valence electron ions of groups 13, 15, and 16",
journal = j-IJQC,
volume = "95",
number = "6",
pages = "713--718",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10623",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:52 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Jun 2003",
}
@Article{Schmiedekamp:2003:RBM,
author = "Ann Schmiedekamp and Mendel Schmiedekamp and K. P. R.
Nair",
title = "Rotational barriers of methyl fluorosulfonate and
chlorosulfonate: {Comparison} between computational
methods and experiment",
journal = j-IJQC,
volume = "95",
number = "6",
pages = "719--730",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10615",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:52 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Jun 2003",
}
@Article{Li:2003:MST,
author = "Qianshu Li and Shunfeng L{\"u} and Yaoming Xie and
Paul V. R. Schleyer and Henry F. {Schaefer III}",
title = "Molecular structures, thermochemistry, and electron
affinities for the dichlorine oxides: {Cl$_2$O$_n$
\slash Cl$_2$O} $ (n = 1 {\rm - -}4)$",
journal = j-IJQC,
volume = "95",
number = "6",
pages = "731--757",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10634",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:52 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Jun 2003",
}
@Article{Whitten:2003:LOI,
author = "J. L. Whitten",
title = "Localized orbital interactions: $d$-electron exchange
and correlation",
journal = j-IJQC,
volume = "95",
number = "6",
pages = "758--767",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10608",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:52 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "9 Jun 2003",
}
@Article{Nooijen:2003:FPS,
author = "Marcel Nooijen",
title = "First-principles simulation of the {UV} absorption
spectrum of ketene",
journal = j-IJQC,
volume = "95",
number = "6",
pages = "768--783",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10724",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:52 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Sep 2003",
}
@Article{Mahavadi:2003:SEP,
author = "Madhavi Mahavadi and Diana N. Zeiger and Dahlia Naqib
and Maria Victoria Roux and Rafael Notario and Joel F.
Liebman",
title = "The strain energy of perchlorocyclopropane is small:
{It} might even be negative. {A} density functional
theory study of perhalocycloalkanes",
journal = j-IJQC,
volume = "95",
number = "6",
pages = "784--790",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10585",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:52 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 Apr 2003",
}
@Article{Barnett:2003:MII,
author = "Michael P. Barnett",
title = "Molecular integrals and information processing",
journal = j-IJQC,
volume = "95",
number = "6",
pages = "791--805",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10614",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:52 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Jun 2003",
}
@Article{Seida:2003:IMS,
author = "Pamela R. Seida and Jeanne W. Bundens and Michelle M.
Francl",
title = "Ab initio {MO} study of the symmetrical and
asymmetrical isomers of bridging alkynylaluminum and
alkynylberyllium dimers",
journal = j-IJQC,
volume = "95",
number = "6",
pages = "806--809",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10690",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:52 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Aug 2003",
}
@Article{Jemmis:2003:EMC,
author = "Eluvathingal D. Jemmis and Pattiyil Parameswaran and
Anakuthil Anoop",
title = "Effect of metal complexation on ring opening of
bowl-shaped hydrocarbons: {Theoretical} study",
journal = j-IJQC,
volume = "95",
number = "6",
pages = "810--815",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10606",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:52 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Jun 2003",
}
@Article{Nesbet:2003:NPI,
author = "R. K. Nesbet",
title = "Nonlocal potentials in independent-electron models",
journal = j-IJQC,
volume = "95",
number = "6",
pages = "816--820",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10613",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:52 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Jun 2003",
}
@Article{Sharma:2003:IMD,
author = "Manu Sharma and Yudong Wu and Roberto Car",
title = "Ab initio molecular dynamics with maximally localized
{Wannier} functions",
journal = j-IJQC,
volume = "95",
number = "6",
pages = "821--829",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10633",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:52 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Jun 2003",
}
@Article{Ko:2003:DCS,
author = "Gwon Hee Ko and William H. Fink",
title = "Determination of the crystalline structure of
nonlinear molecules in a combined quantum chemical and
classic lattice potential description",
journal = j-IJQC,
volume = "95",
number = "6",
pages = "830--836",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10652",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:52 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Jun 2003",
}
@Article{Craig:2003:ESC,
author = "Norman C. Craig and Peter Groner and Donald C. McKean
and Michael J. Tubergen",
title = "Equilibrium structures for the {\em cis\/} and {\em
trans\/} isomers of 1,2-difluoroethylene and the {\em
cis,trans\/} isomer of 1,4-difluorobutadiene",
journal = j-IJQC,
volume = "95",
number = "6",
pages = "837--852",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10616",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:52 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 May 2003",
}
@Article{Chi:2003:SSP,
author = "X. Chi and M. E. Itkis and F. S. Tham and R. T. Oakley
and A. W. Cordes and R. C. Haddon",
title = "Synthesis, structure, and physical properties of a new
phenalenyl-based neutral radical crystal: {Correlation}
between structure and transport properties in
carbon-based molecular conductors",
journal = j-IJQC,
volume = "95",
number = "6",
pages = "853--865",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10759",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:52 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Sep 2003",
}
@Article{Rai:2003:ICC,
author = "Sachchida N. Rai and Heinz-Peter Liebermann and Robert
J. Buenker and Mineo Kimura",
title = "Ab initio {CI} calculations of the potential curves
and nonadiabatic coupling matrix elements for
collisions of protons with the ethylene molecule",
journal = j-IJQC,
volume = "95",
number = "6",
pages = "866--876",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10584",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:52 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Apr 2003",
}
@Article{Ayers:2003:SCM,
author = "Paul W. Ayers and Robert G. Parr",
title = "Sufficient condition for monotonic electron density
decay in many-electron systems",
journal = j-IJQC,
volume = "95",
number = "6",
pages = "877--881",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10622",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:52 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Jun 2003",
}
@Article{Schreiber:2003:OBS,
author = "Marko Schreiber and Volker Buss",
title = "Origin of the bathochromic shift in the early
photointermediates of the rhodopsin visual cycle: {A
CASSCF\slash CASPT2} study",
journal = j-IJQC,
volume = "95",
number = "6",
pages = "882--889",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10691",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Fri Sep 30 11:18:52 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Aug 2003",
}
@Article{Peterangelo:2004:SIA,
author = "Stephen C. Peterangelo and Paul G. Seybold",
title = "Synergistic interactions among {QSAR} descriptors",
journal = j-IJQC,
volume = "96",
number = "1",
pages = "1--9",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10591",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:57 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Sep 2003",
}
@Article{Yamaki:2004:FUR,
author = "Daisuke Yamaki and Tadafumi Ohsaku and Hidemi Nagao
and Kizashi Yamaguchi",
title = "Formulation of unrestricted and restricted
{Hartree--Fock--Bogoliubov} equations",
journal = j-IJQC,
volume = "96",
number = "1",
pages = "10--16",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10788",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:57 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Oct 2003",
}
@Article{Dungsrikaew:2004:CMP,
author = "Virasak Dungsrikaew and Jumras Limtrakul and Kersti
Hermansson and Michael Probst",
title = "Comparison of methods for point-charge representation
of electrostatic fields",
journal = j-IJQC,
volume = "96",
number = "1",
pages = "17--22",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10789",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:57 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Oct 2003",
}
@Article{Schiott:2004:TTB,
author = "B. Schi{\o}tt and J. Overgaard and F. K. Larsen and B.
B. Iversen",
title = "Testing theory beyond molecular structure: {Electron}
density distributions of complex molecules",
journal = j-IJQC,
volume = "96",
number = "1",
pages = "23--31",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10791",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:57 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Oct 2003",
}
@Article{Shigeta:2004:HQM,
author = "Yasuteru Shigeta",
title = "Hybrid {QM\slash MM} studies on energetics of
malonaldehyde in condensed phase",
journal = j-IJQC,
volume = "96",
number = "1",
pages = "32--41",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10790",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:57 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Sep 2003",
}
@Article{Datta:2004:TDE,
author = "Sambhu N. Datta",
title = "Transformed {Dirac} equation for the hydrogen atom,
comparison with previous approaches in momentum space,
and the anomalous {Zeeman} effect in momentum
representation",
journal = j-IJQC,
volume = "96",
number = "1",
pages = "42--55",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10765",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:57 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Sep 2003",
}
@Article{Palting:2004:GAV,
author = "Pancracio Palting and Jorge Ricardo Letelier and Ying
Nan Chiu",
title = "Geminal approach to vibronic models of
superconductivity in crystals. {I}. {The Jahn--Teller}
effect",
journal = j-IJQC,
volume = "96",
number = "1",
pages = "56--68",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10785",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:57 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Aug 2003",
}
@Article{Rauk:2004:EPE,
author = "A. Rauk and D. A. Armstrong",
title = "Erratum: {Potential energy barriers for dissociative
attachment to HF.HF and HCl.HCl: An ab initio study}",
journal = j-IJQC,
volume = "96",
number = "1",
pages = "69--69",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10810",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:57 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
note = "See \cite{Rauk:2003:PEB}.",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Oct 2003",
}
@Article{Tchougreeff:2004:Ia,
author = "Andrei L. Tchougr{\'e}eff",
title = "Introduction",
journal = j-IJQC,
volume = "96",
number = "2",
pages = "71--72",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10543",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:57 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Feb 2003",
}
@Article{Berzigiyarov:2004:NPC,
author = "Parvaz K. Berzigiyarov and Valentine A. Zayets and
Ilya Y. Ginzburg and Vladimir F. Razumov and Elena F.
Sheka",
title = "{NANOVIBR}: {Parallel} codes for semiempirical quantum
chemical and harmonic vibration large-scale
calculations",
journal = j-IJQC,
volume = "96",
number = "2",
pages = "73--79",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10544",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:57 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "9 May 2003",
}
@Article{Panina:2004:DSR,
author = "Natalia S. Panina and Alexander N. Beljaev and
Svetlana A. Simanova and Mario Calligaris",
title = "{DFT} study of the role of intermolecular interactions
in the formation of stable halogeno-- and ammineaqua--
{platinum(II)} coordination compounds",
journal = j-IJQC,
volume = "96",
number = "2",
pages = "80--88",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10644",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:57 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Sep 2003",
}
@Article{Dronskowski:2004:IFA,
author = "Richard Dronskowski",
title = "Itinerant ferromagnetism and antiferromagnetism from
the perspective of chemical bonding",
journal = j-IJQC,
volume = "96",
number = "2",
pages = "89--94",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10583",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:57 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Apr 2003",
}
@Article{Evarestov:2004:CBC,
author = "R. A. Evarestov and V. P. Smirnov and D. E. Usvyat",
title = "Chemical bonding in crystalline silver halides:
{Wannier}-type atomic functions approach",
journal = j-IJQC,
volume = "96",
number = "2",
pages = "95--105",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10645",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:57 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Aug 2003",
}
@Article{Evarestov:2004:QCC,
author = "R. A. Evarestov and V. E. Stefanov and V. A. Karasev
and A. V. Bandura",
title = "Quantum chemical calculation of crystalline model of
biomembrane",
journal = j-IJQC,
volume = "96",
number = "2",
pages = "106--115",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10610",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:57 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 Jun 2003",
}
@Article{Baranovski:2004:EST,
author = "V. I. Baranovski and O. O. Lubimova",
title = "Excited states of transition metal compounds:
{Quantum} chemistry of relaxation effects",
journal = j-IJQC,
volume = "96",
number = "2",
pages = "116--122",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10646",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:57 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Jun 2003",
}
@Article{Vysotsky:2004:CTP,
author = "Y. B. Vysotsky and V. S. Bryantsev",
title = "Calculation of thermochemical properties of conjugated
radicals",
journal = j-IJQC,
volume = "96",
number = "2",
pages = "123--135",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10545",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:57 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Apr 2003",
}
@Article{Yuryeva:2004:IIB,
author = "E. I. Yuryeva and A. L. Ivanovskii",
title = "Investigation of interatomic bonding in {3C-SiC:M} by
nonempirical quantum chemistry methods",
journal = j-IJQC,
volume = "96",
number = "2",
pages = "136--141",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10611",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:57 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 May 2003",
}
@Article{Lebedev:2004:FCN,
author = "N. G. Lebedev and I. V. Zaporotskova and L. A.
Chernozatonskii",
title = "Fluorination of carbon nanotubes: {Quantum} chemical
investigation within {MNDO} approximation",
journal = j-IJQC,
volume = "96",
number = "2",
pages = "142--148",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10674",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:57 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Jul 2003",
}
@Article{Zaporotskova:2004:SRH,
author = "I. V. Zaporotskova and N. G. Lebedev and L. A.
Chernozatonskii",
title = "Single and regular hydrogenation and oxidation of
carbon nanotubes: {MNDO} calculations",
journal = j-IJQC,
volume = "96",
number = "2",
pages = "149--154",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10647",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:57 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Jul 2003",
}
@Article{Lebedev:2004:OSC,
author = "N. G. Lebedev and I. V. Ponomareva and L. A.
Chernozatonskii",
title = "Orbital-stoichiometric cluster model of carbon
nanotube generation on quantum dots of diamond
surface",
journal = j-IJQC,
volume = "96",
number = "2",
pages = "155--166",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10721",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:57 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Aug 2003",
}
@Article{Changa:2004:SOE,
author = "Maris E. Changa and Andrei V. Scherbinin and Vladimir
I. Pupyshev",
title = "Spectra of one-electron atom in a spherical cavity",
journal = j-IJQC,
volume = "96",
number = "2",
pages = "167--174",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10637",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:57 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Jun 2003",
}
@Article{Tchougreeff:2004:DMMa,
author = "A. L. Tchougr{\'e}eff and A. M. Tokmachev",
title = "Deductive molecular mechanics of $ s p^3 $ carbon
atom",
journal = j-IJQC,
volume = "96",
number = "2",
pages = "175--184",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10618",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:57 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 Jun 2003",
}
@Article{Pupyshev:2004:BSM,
author = "Vladimir I. Pupyshev and Alexandr Y. Ermilov",
title = "Bound states of multipoles",
journal = j-IJQC,
volume = "96",
number = "3",
pages = "185--192",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10570",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:57 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Apr 2003",
}
@Article{Dolgov:2004:SNM,
author = "Eugeniy K. Dolgov and Vadim A. Bataev and Igor A.
Godunov",
title = "Structure of the nitrosomethane molecule {(CH$_3$NO)}
in the ground electronic state: {Testing} of ab initio
methods for the description of potential energy
surface",
journal = j-IJQC,
volume = "96",
number = "3",
pages = "193--201",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10683",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:57 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Jun 2003",
}
@Article{Izmailov:2004:MMB,
author = "Arthur Izmailov and Andr{\'e}i Zaitsevskii",
title = "Multireference many-body perturbation theory
calculations on negative ions with small electron
detachment energies",
journal = j-IJQC,
volume = "96",
number = "3",
pages = "202--209",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10626",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:57 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "9 Jun 2003",
}
@Article{Irgibaeva:2004:DPM,
author = "I. S. Irgibaeva",
title = "Determination of the parameters of multidimension
vibration {Hamiltonian} of {CH$_3$NH$_2$} from quantum
chemical data",
journal = j-IJQC,
volume = "96",
number = "3",
pages = "210--218",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10648",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:57 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Jul 2003",
}
@Article{Egorova:2004:MDS,
author = "K. B. Egorova and K. V. Shaitan and A. Y. Ermilov",
title = "Molecular dynamics of strained retinal in various
electronic states",
journal = j-IJQC,
volume = "96",
number = "3",
pages = "219--225",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10649",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:57 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Aug 2003",
}
@Article{Morozov:2004:MQC,
author = "V. A. Morozov and Y. M. Dubina and P. P. Shorygin",
title = "Mixed quantum--classic intramolecular dynamics at
light transformation by molecules",
journal = j-IJQC,
volume = "96",
number = "3",
pages = "226--233",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10650",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:57 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Aug 2003",
}
@Article{Zakharov:2004:IFR,
author = "A. Yu. Zakharov",
title = "Intermolecular forces and random fields: {Mutual}
renormalizations in classical statistical mechanics",
journal = j-IJQC,
volume = "96",
number = "3",
pages = "234--238",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10617",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:57 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 May 2003",
}
@Article{Belavin:2004:MES,
author = "V. V. Belavin and L. G. Bulusheva and A. V. Okotrub",
title = "Modifications to the electronic structure of carbon
nanotubes with symmetric and random vacancies",
journal = j-IJQC,
volume = "96",
number = "3",
pages = "239--246",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10629",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:57 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 Jun 2003",
}
@Article{Dolin:2004:QCA,
author = "S. P. Dolin and A. A. Levin and T. Yu. Mikhailova and
M. V. Solin and N. S. Strokach and N. I. Kirillova",
title = "Quantum chemistry application to {H}-bonded
ferroelectrics via mean field theory involving proton
correlation",
journal = j-IJQC,
volume = "96",
number = "3",
pages = "247--254",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10638",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:57 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 Jun 2003",
}
@Article{Abarenkov:2004:APA,
author = "I. V. Abarenkov and K. V. Smelkov",
title = "Adiabatic potential analysis for some
carbon-containing molecules",
journal = j-IJQC,
volume = "96",
number = "3",
pages = "255--262",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10546",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:57 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Apr 2003",
}
@Article{Abarenkov:2004:CBMa,
author = "I. V. Abarenkov and I. M. Antonova",
title = "Chemical bond modeling with the energy-driven orbital
localization",
journal = j-IJQC,
volume = "96",
number = "3",
pages = "263--272",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10609",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:57 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 Jun 2003",
}
@Article{Bouchy:2004:SEI,
author = "Alain Bouchy and Daniel Rinaldi and Jean-Louis
Rivail",
title = "Solvent effect on intramolecular hydrogen bonds in
push--pull conjugated molecules",
journal = j-IJQC,
volume = "96",
number = "3",
pages = "273--281",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10569",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:57 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "9 Apr 2003",
}
@Article{Evarestov:2004:HFC,
author = "R. A. Evarestov and A. V. Bandura",
title = "{Hartree--Fock} calculations of electronic structure
of (110)-surface of rutile {TiO$_2$}: {Comparison} of
single {(2D)} and periodic {(3D)} slab models",
journal = j-IJQC,
volume = "96",
number = "3",
pages = "282--291",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10764",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:57 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Aug 2003",
}
@Article{Leszczynski:2004:Pa,
author = "Jerzy Leszczynski",
title = "Preface",
journal = j-IJQC,
volume = "96",
number = "4",
pages = "293--293",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10811",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:58 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Oct 2003",
}
@Article{Hopkins:2004:EOI,
author = "Brian W. Hopkins and Gregory S. Tschumper",
title = "Extending the {ONIOM} integrated {MO\slash MO}
approach to hydrogen bonding in biologic systems:
{Serine--water} and threonine--water dimers",
journal = j-IJQC,
volume = "96",
number = "4",
pages = "294--302",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10725",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:58 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Sep 2003",
}
@Article{Ruette:2004:COC,
author = "F. Ruette and M. S{\'a}nchez and C. Mendoza and A.
Sierraalta and G. Martorell and C. Gonz{\'a}lez",
title = "Calculation of one-center integrals in parametric
methods using simulated annealing and simplex methods",
journal = j-IJQC,
volume = "96",
number = "4",
pages = "303--311",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10718",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:58 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Aug 2003",
}
@Article{Bazterra:2004:MGA,
author = "Victor E. Bazterra and Marta B. Ferraro and Julio C.
Facelli",
title = "Modified genetic algorithm to model crystal
structures: {III}. {Determination} of crystal
structures allowing simultaneous molecular geometry
relaxation",
journal = j-IJQC,
volume = "96",
number = "4",
pages = "312--320",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10726",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:58 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Sep 2003",
}
@Article{Ruette:2004:CPQ,
author = "F. Ruette and M. S{\'a}nchez and G. Martorell and C.
Gonz{\'a}lez and R. A{\~n}ez and A. Sierraalta and L.
Rinc{\'o}n and C. Mendoza",
title = "{CATIVIC}: {Parametric} quantum chemistry package for
catalytic reactions: {I}",
journal = j-IJQC,
volume = "96",
number = "4",
pages = "321--332",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10719",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:58 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "9 Sep 2003",
}
@Article{Saal:2004:VEC,
author = "Amar Saal and Ourida Ouamerali",
title = "Vibrational and electronic contributions to the
polarizability and first hyperpolarizability of
monosubstituted acetylene: {Theoretical} study",
journal = j-IJQC,
volume = "96",
number = "4",
pages = "333--342",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10727",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:58 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "9 Sep 2003",
}
@Article{Zhanpeisov:2004:CCB,
author = "Nurbosyn U. Zhanpeisov and Kazuhiko Mizuno and
Masakazu Anpo and Jerzy Leszczynski",
title = "{C$_1$ C$_2$} bond cleavage in
vinylidenecyclopropanes: {Theoretical} density
functional theory study",
journal = j-IJQC,
volume = "96",
number = "4",
pages = "343--348",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10728",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:58 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "9 Sep 2003",
}
@Article{Zhanpeisov:2004:IBG,
author = "Nurbosyn U. Zhanpeisov and Yukiya Kanazawa and Hiromi
Yamashita and Masakazu Anpo",
title = "Intrinsic band gap shift in {Ti} silicalites modified
by {V} ion implantation: {Ab} initio and density
functional theory study",
journal = j-IJQC,
volume = "96",
number = "4",
pages = "349--354",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10729",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:58 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "9 Sep 2003",
}
@Article{Drozdzewski:2004:SMI,
author = "Piotr M. Dro{\.z}d{\.z}ewski and Ewa Kordon and
Szczepan Roszak",
title = "Studies of metal isotope and deuteration effects in
vibrational spectra of {palladium(II)} complex with
histamine",
journal = j-IJQC,
volume = "96",
number = "4",
pages = "355--364",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10730",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:58 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "9 Sep 2003",
}
@Article{Xu:2004:ISD,
author = "Hua Xu and J. S. J. {Van Deventer} and Szczepan Roszak
and Jerzy Leszczynski",
title = "Ab initio study of dissolution reactions of
five-membered aluminosilicate framework rings",
journal = j-IJQC,
volume = "96",
number = "4",
pages = "365--373",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10720",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:58 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Aug 2003",
}
@Article{Huang:2004:IST,
author = "Ming-Ju Huang",
title = "Ab initio studies of tamoxifen and related compounds",
journal = j-IJQC,
volume = "96",
number = "4",
pages = "374--379",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10731",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:58 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Aug 2003",
}
@Article{Feria:2004:TSE,
author = "Leticia Feria and Carlos Gonzalez and Miguel Castro",
title = "Theoretical study of the energetic and possible
intermediates of the {CH$_3$CH$_2$O$_2$}
self-reaction",
journal = j-IJQC,
volume = "96",
number = "4",
pages = "380--393",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10732",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:58 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Oct 2003",
}
@Article{Jin:2004:LIE,
author = "Ping Jin and Jane S. Murray and Peter Politzer",
title = "Local ionization energy and local polarizability",
journal = j-IJQC,
volume = "96",
number = "4",
pages = "394--401",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10717",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:58 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Oct 2003",
}
@Article{Salter:2004:HMC,
author = "E. A. Salter and A. Wierzbicki and G. Sperl and W. J.
Thompson",
title = "Homology models of the catalytic sites of
phosphodiesterase {5A} and {10A} and molecular docking
of selective apoptotic antineoplastic drugs
{(SAANDs)}",
journal = j-IJQC,
volume = "96",
number = "4",
pages = "402--410",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10733",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:58 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Oct 2003",
}
@Article{Davis:2004:MST,
author = "Steven R. Davis and Changyong Qin and Zhendong Zhao",
title = "{MCSCF} study of the thermal isomerization of
tricyclo[2.1.0.0$^{2, 5}$] pentane to
1,3-cyclopentadiene",
journal = j-IJQC,
volume = "96",
number = "4",
pages = "411--415",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10734",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:58 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Nov 2003",
}
@Article{Xiao:2004:SCD,
author = "Chuanyun Xiao and Jessica Blundell and Frank Hagelberg
and William A. {Lester, Jr.}",
title = "Silicon clusters doped with an yttrium metal atom
impurity",
journal = j-IJQC,
volume = "96",
number = "4",
pages = "416--425",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10735",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:58 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Oct 2003",
}
@Article{Huang:2004:TSH,
author = "Ming-Ju Huang",
title = "Theoretical study of the hydrophobic character of the
dimerization of dexanabinol",
journal = j-IJQC,
volume = "96",
number = "4",
pages = "426--431",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10736",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:58 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Aug 2003",
}
@Article{Qin:2004:CCB,
author = "Changyong Qin and Steven R. Davis",
title = "Conformational conversion of the boat and chair
structures of bicyclo[3.2.0]hept-6-ene",
journal = j-IJQC,
volume = "96",
number = "4",
pages = "432--435",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10737",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:58 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "9 Sep 2003",
}
@Article{Yanov:2004:ETT,
author = "Ilya Yanov and Jerzy Leszczynski",
title = "Electron transport throughout the {DNA} base pair",
journal = j-IJQC,
volume = "96",
number = "4",
pages = "436--442",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10784",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:58 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 Oct 2003",
}
@Article{Freeman:2004:CSC,
author = "Fillmore Freeman and Chansa Cha",
title = "Computational study of the conformational
interconversion of
5,5-dimethyl-1,2,3-trithiacyclohexane
(5,5-dimethyl-1,2,3-trithiane)",
journal = j-IJQC,
volume = "96",
number = "4",
pages = "443--455",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10739",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:58 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Sep 2003",
}
@Article{Kato:2004:PSI,
author = "Nobuhiko Kato and Hidemi Nagao and Kiyoshi Nishikawa
and Kazume Nishidate and Kazunaka Endo",
title = "Possibility of superconductivity in intercalation
compound related to {MgB$_2$}",
journal = j-IJQC,
volume = "96",
number = "5",
pages = "457--462",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10625",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:58 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Dec 2003",
}
@Article{Takeda:2004:ATP,
author = "R. Takeda and S. Yamanaka and K. Yamaguchi",
title = "Approximate on-top pair density into one-body
functions for {CAS-DFT}",
journal = j-IJQC,
volume = "96",
number = "5",
pages = "463--473",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10823",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:58 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Nov 2003",
}
@Article{Luzanov:2004:WRP,
author = "A. V. Luzanov and O. V. Prezhdo",
title = "{Weyl} representation of the permutation operators and
exchange interaction",
journal = j-IJQC,
volume = "96",
number = "5",
pages = "474--482",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10822",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:58 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Nov 2003",
}
@Article{Quintanar:2004:LRI,
author = "Carlos Quintanar and Reyna Caballero and Andreas M.
K{\"o}ster",
title = "Long-range interactions in embedded ionic cluster
calculations",
journal = j-IJQC,
volume = "96",
number = "5",
pages = "483--491",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10821",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:58 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Nov 2003",
}
@Article{Mukhopadhyay:2004:EAW,
author = "S. Mukhopadhyay and K. Bhattacharyya",
title = "Error in an approximate wave function and an error
minimization scheme",
journal = j-IJQC,
volume = "96",
number = "5",
pages = "492--500",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10708",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:58 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Aug 2003",
}
@Article{Wang:2004:MFP,
author = "Y. Wang and R. Ahuja and B. Johansson",
title = "Mean-field potential approach to the quasiharmonic
theory of solids",
journal = j-IJQC,
volume = "96",
number = "5",
pages = "501--506",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10769",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:58 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
note = "See erratum \cite{Wang:2004:EMF}.",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Sep 2003",
}
@Article{Kiselyov:2004:SAW,
author = "A. A. Kiselyov",
title = "Semiclassic approach within the {He} atom sphere
model",
journal = j-IJQC,
volume = "96",
number = "5",
pages = "507--511",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10716",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:58 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Sep 2003",
}
@Article{Dunne:2004:SWD,
author = "Lawrence J. Dunne and John N. Murrell",
title = "Simple wavefunctions for dipositronium and the
relationship between this species and the hydrogen
molecule",
journal = j-IJQC,
volume = "96",
number = "5",
pages = "512--517",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10773",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:58 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "9 Sep 2003",
}
@Article{Lagana:2004:I,
author = "Antonio Lagan{\`a}",
title = "Introduction",
journal = j-IJQC,
volume = "96",
number = "6",
pages = "519--519",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10740",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:58 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Sep 2003",
}
@Article{Anonymous:2004:LPa,
author = "Anonymous",
title = "List of participants",
journal = j-IJQC,
volume = "96",
number = "6",
pages = "520--529",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10741",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:58 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Sep 2003",
}
@Article{Trobec:2004:PPL,
author = "R. Trobec and M. {\v{S}}terk and M. Praprotnik and D.
Jane{\v{z}}i{\v{c}}",
title = "Parallel programming library for molecular dynamics
simulations",
journal = j-IJQC,
volume = "96",
number = "6",
pages = "530--536",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10742",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:58 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Sep 2003",
}
@Article{Hodges:2004:EMS,
author = "Matthew P. Hodges and Elena Bichoutskaia and Akyl S.
Tulegenov and Richard J. Wheatley",
title = "Extrapolation methods and scaled perturbation theory
for determining intermolecular potential energy
surfaces",
journal = j-IJQC,
volume = "96",
number = "6",
pages = "537--546",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10747",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:58 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Sep 2003",
}
@Article{Lago:2004:QVS,
author = "N. Faginas Lago and A. Lagan{\`a} and A. Riganelli",
title = "Quantum vs. semiclassic initial value representation
probabilities for nonreactive systems",
journal = j-IJQC,
volume = "96",
number = "6",
pages = "547--553",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10748",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:58 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Sep 2003",
}
@Article{Merzel:2004:MES,
author = "Franci Merzel",
title = "Molecular electronic structure problem solved by
numerical one-electron {Green}'s functions",
journal = j-IJQC,
volume = "96",
number = "6",
pages = "554--561",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10749",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:58 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Sep 2003",
}
@Article{Skouteris:2004:WPC,
author = "Dimitris Skouteris and Antonio Lagan{\`a} and
Gabriella Capecchi and Hans-Joachim Werner",
title = "Wave packet calculations for the {Cl} + {H$_2$}
reaction",
journal = j-IJQC,
volume = "96",
number = "6",
pages = "562--567",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10757",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:58 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Sep 2003",
}
@Article{VanSpeybroeck:2004:RAP,
author = "V. {Van Speybroeck} and K. Hemelsoet and M. Waroquier
and G. B. Marin",
title = "Reactivity and aromaticity of polyaromatics in radical
cyclization reactions",
journal = j-IJQC,
volume = "96",
number = "6",
pages = "568--576",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10758",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:58 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Sep 2003",
}
@Article{Casida:2004:GKS,
author = "Mark E. Casida and Tomasz A. Weso{\l}owski",
title = "Generalization of the {Kohn--Sham} equations with
constrained electron density formalism and its
time-dependent response theory formulation",
journal = j-IJQC,
volume = "96",
number = "6",
pages = "577--588",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10744",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:58 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Sep 2003",
}
@Article{Dolgov:2004:IDS,
author = "Eugeniy K. Dolgov and Vadim A. Bataev and Vladimir I.
Pupyshev and Igor A. Godunov",
title = "Ab initio description of the structure and dynamics of
the nitrosomethane molecule in the first excited
singlet and triplet electronic states",
journal = j-IJQC,
volume = "96",
number = "6",
pages = "589--597",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10745",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:58 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Sep 2003",
}
@Article{Evangelisti:2004:PPI,
author = "Stefano Evangelisti",
title = "Possibility of a pressure-induced {2N$_2$} $
\rightarrow $ {N$_4$} reaction",
journal = j-IJQC,
volume = "96",
number = "6",
pages = "598--606",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10746",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:58 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Sep 2003",
}
@Article{Bolton:2004:SQM,
author = "Kim Bolton",
title = "Semiempirical {QM\slash MM} method for studying {HCl}
adsorption on ice",
journal = j-IJQC,
volume = "96",
number = "6",
pages = "607--614",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10743",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:58 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Sep 2003",
}
@Article{Redondo:2004:TSS,
author = "Pilar Redondo and Carmen Barrientos and Antonio
Largo",
title = "Theoretical study of the structures and stabilities of
{AlC$_n$}, {AlC}, and {AlC} $ (n = 1 {\rm - -}7)$
monocyclic clusters",
journal = j-IJQC,
volume = "96",
number = "6",
pages = "615--626",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10756",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:58 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Sep 2003",
}
@Article{Tapia:2004:GED,
author = "O. Tapia",
title = "Generalized electronic diabatic scheme:
{Diagonalizing} the electronic {Hamiltonian} for
artificial molecular systems. {How} do molecular
meccanos move?",
journal = j-IJQC,
volume = "97",
number = "1",
pages = "637--650",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10713",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:58 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Sep 2003",
}
@Article{Kohout:2004:MEL,
author = "M. Kohout",
title = "A measure of electron localizability",
journal = j-IJQC,
volume = "97",
number = "1",
pages = "651--658",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10768",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:58 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "9 Sep 2003",
}
@Article{Zheng:2004:FEC,
author = "Weiying Zheng and Lung-An Ying",
title = "Finite-element calculations for the helium atom",
journal = j-IJQC,
volume = "97",
number = "1",
pages = "659--669",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10770",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:58 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Sep 2003",
}
@Article{Fidder:2004:QMP,
author = "Henk Fidder and O. Tapia",
title = "The quantum measurement problem",
journal = j-IJQC,
volume = "97",
number = "1",
pages = "670--678",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10771",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:58 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Sep 2003",
}
@Article{Fomina:2004:OMP,
author = "Lioudmila Fomina and Abraham Reyes and Patricia
Guadarrama and Serguei Fomine",
title = "Oniom {(MP2:PM3)} study of {C$_{60}$}--water complex",
journal = j-IJQC,
volume = "97",
number = "1",
pages = "679--687",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10761",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:58 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Sep 2003",
}
@Article{Pitarch-Ruiz:2004:LMO,
author = "J. Pitarch-Ruiz and S. Evangelisti and D. Maynau",
title = "Localized molecular orbitals for excited states of
polyenals, polyendials, and polyenones",
journal = j-IJQC,
volume = "97",
number = "1",
pages = "688--699",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10766",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:58 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 Sep 2003",
}
@Article{Wang:2004:EMF,
author = "Y. Wang and R. Ahuja and B. Johansson",
title = "Erratum: {Mean-field potential approach to the
quasiharmonic theory of solids}",
journal = j-IJQC,
volume = "97",
number = "1",
pages = "700--700",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20066",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:58 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
note = "See \cite{Wang:2004:MFP}.",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Jan 2004",
}
@Article{Vikas:2004:GSE,
author = "Vikas and B. M. Deb",
title = "Ground-state electronic energies and densities of
atomic systems in strong magnetic fields through a
time-dependent hydrodynamical equation",
journal = j-IJQC,
volume = "97",
number = "2",
pages = "701--712",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10772",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:58 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
note = "See erratum \cite{Deb:2008:EVB}.",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Sep 2003",
}
@Article{Basiuk:2004:FIV,
author = "Vladimir A. Basiuk and Kensei Kobayashi",
title = "Formation of interstellar vinyl alcohol via simple
radical processes: {Theoretical} study",
journal = j-IJQC,
volume = "97",
number = "2",
pages = "713--718",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10710",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:58 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 Oct 2003",
}
@Article{Yang:2004:TSF,
author = "Guanghui Yang and Qingtian Meng and Xin Zhang and Keli
Han",
title = "Theoretical study on the formation mechanism of
{iso-CH$_2$I-Cl}",
journal = j-IJQC,
volume = "97",
number = "2",
pages = "719--724",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10767",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:58 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Sep 2003",
}
@Article{Chen:2004:PRM,
author = "Yishan Chen and Song Ye",
title = "Photochemical reaction mechanism of cyclobutanone:
{CASSCF} study",
journal = j-IJQC,
volume = "97",
number = "2",
pages = "725--735",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10620",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:58 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Oct 2003",
}
@Article{Lin:2004:DFS,
author = "Jyh Shing Lin and Lien-Feng Lee",
title = "Density functional study of {XH$_4$} ({X} $=$ {Si} and
{Ge}) reactivity upon dissociative adsorption onto the
{Si(100)} surface",
journal = j-IJQC,
volume = "97",
number = "2",
pages = "736--746",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10780",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:58 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Oct 2003",
}
@Article{Nikitina:2004:SCB,
author = "E. Nikitina and V. Sulimov and V. Zayets and N.
Zaitseva",
title = "Semiempirical calculations of binding enthalpy for
protein--ligand complexes",
journal = j-IJQC,
volume = "97",
number = "2",
pages = "747--763",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10778",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:58 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 Oct 2003",
}
@Article{Arimoto:2004:SAC,
author = "Shigeru Arimoto and Mark Spivakovsky and Hiromu Ohno
and Peter Zizler and Rob A. Zuidwijk and Keith F.
Taylor and Tokio Yamabe and Paul G. Mezey",
title = "Structural analysis of certain linear operators
representing chemical network systems via the existence
and uniqueness theorems of spectral resolution {VII}",
journal = j-IJQC,
volume = "97",
number = "3",
pages = "765--775",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10601",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:58 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Oct 2003",
}
@Article{Alcoba:2004:UID,
author = "Diego R. Alcoba",
title = "Unitarily invariant decomposition of arbitrary
{Hermitian} matrices of physical interest",
journal = j-IJQC,
volume = "97",
number = "3",
pages = "776--783",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10777",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:58 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Oct 2003",
}
@Article{Olszewski:2004:CAR,
author = "S. Olszewski",
title = "Combinatorical analysis of the
{Rayleigh--Schr{\"o}dinger} perturbation theory based
on a circular scale of time",
journal = j-IJQC,
volume = "97",
number = "3",
pages = "784--801",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10776",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:58 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Oct 2003",
}
@Article{Bi:2004:TSM,
author = "Siwei Bi and Chengbu Liu",
title = "Theoretical study of magnetic coupling interaction in
terephthalato-bridged {Ni(II)} binuclear systems",
journal = j-IJQC,
volume = "97",
number = "3",
pages = "802--807",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10466",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:58 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Oct 2003",
}
@Article{Buck:2004:CEB,
author = "Henk Buck",
title = "Critical evaluation of the bond order concept with
application to thermal hydrogen shifts",
journal = j-IJQC,
volume = "97",
number = "3",
pages = "808--814",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10775",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:58 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Oct 2003",
}
@Article{Rivas-Silva:2004:IAS,
author = "J. F. Rivas-Silva and A. Flores-Riveros and J. S.
Durand-Niconoff and N. Aquino",
title = "Ab initio analysis of some fluoride and oxide
structures doped with {Pr} and {Yb}",
journal = j-IJQC,
volume = "97",
number = "3",
pages = "815--825",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10779",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:58 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Oct 2003",
}
@Article{Piris:2004:NOF,
author = "Mario Piris and Alberto Martinez and Peter Otto",
title = "Natural orbital functional approach: {Calculation} of
dielectric properties in molecules",
journal = j-IJQC,
volume = "97",
number = "4",
pages = "827--831",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10799",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:59 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Oct 2003",
}
@Article{Budzinski:2004:ETC,
author = "Jan Budzi{\'n}ski",
title = "Evaluation of two-center, three- and four-electron
integrals over {Slater}-type orbitals in elliptical
coordinates",
journal = j-IJQC,
volume = "97",
number = "4",
pages = "832--843",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10801",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:59 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Nov 2003",
}
@Article{Chaos-Cador:2004:CGF,
author = "L. Chaos-Cador and E. Ley-Koo",
title = "Common generating functions of complete harmonic
oscillator wave functions and transformation brackets
in {$D$} dimensions",
journal = j-IJQC,
volume = "97",
number = "4",
pages = "844--853",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10800",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:59 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Nov 2003",
}
@Article{Martinez:2004:TSB,
author = "Ram{\'o}n Mart{\'\i}nez and Felipe Brito and Mary
Lorena Araujo and Fernando Ruette and An{\'\i}bal
Sierraalta",
title = "Theoretical study of beryllium {(II)} complexes using
{CATIVIC}: {New} parametric method",
journal = j-IJQC,
volume = "97",
number = "4",
pages = "854--864",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10786",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:59 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 Oct 2003",
}
@Article{Fu:2004:SFM,
author = "Aiping Fu and Dongmei Du and Zhengyu Zhou",
title = "Study of the formamide--methanol dimer with ab initio
and density functional theory methods",
journal = j-IJQC,
volume = "97",
number = "4",
pages = "865--875",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10796",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:59 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Oct 2003",
}
@Article{Jiang:2004:FPS,
author = "Zhen-Yi Jiang and Xiao-Hong Xu and Hai-Shun Wu and
Fu-Qiang Zhang and Zhi-Hao Jin",
title = "First principles study of the structure, electronic
state, and stability of {C$_m$N$_2$} clusters",
journal = j-IJQC,
volume = "97",
number = "4",
pages = "876--882",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10795",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:59 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Oct 2003",
}
@Article{Villa:2004:ISS,
author = "M. Villa and L. Bounaim and N. Smeyers and M. L.
Senent and A. Ezamarty and Y. G. Smeyers",
title = "Ab initio structural study of some substituted
ibuprofen derivatives as possible anti-inflammatory
agents",
journal = j-IJQC,
volume = "97",
number = "4",
pages = "883--888",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10797",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:59 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Oct 2003",
}
@Article{Lund:2004:BR,
author = "Anders Lund",
title = "Book {Review}",
journal = j-IJQC,
volume = "97",
number = "4",
pages = "889--889",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20080",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:59 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Jan 2004",
}
@Article{Ohta:2004:IPH,
author = "Yasuhito Ohta and J. Maki and Hidemi Nagao and Kiyoshi
Nishikawa",
title = "Ionization process of the hydrogen atom in intense
laser fields: {Non--Born--Oppenheimer 1D} model
calculations",
journal = j-IJQC,
volume = "97",
number = "5",
pages = "891--895",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10143",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:59 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 Nov 2003",
}
@Article{Weiner:2004:CUC,
author = "B. Weiner and J. V. Ortiz",
title = "Construction of unique canonical coefficients for
antisymmeterized geminal power states",
journal = j-IJQC,
volume = "97",
number = "5",
pages = "896--907",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10805",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:59 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Nov 2003",
}
@Article{Harris:2004:ER,
author = "Frank E. Harris",
title = "Expansion(s) of $ r_{12}^{-2} $",
journal = j-IJQC,
volume = "97",
number = "5",
pages = "908--913",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10792",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:59 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/bibnet/authors/h/harris-frank-e.bib;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Nov 2003",
}
@Article{Saha:2004:TTF,
author = "Aparna Saha and Pranab Sarkar",
title = "Tunneling through a fluctuating barrier in the
presence of a periodically driving field",
journal = j-IJQC,
volume = "97",
number = "5",
pages = "914--921",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10802",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:59 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Nov 2003",
}
@Article{Alferova:2004:RRB,
author = "Tatjana Alferova and Nils Elander",
title = "Role of resonances in building collision
cross-sections: {Mittag-Leffler}-based study",
journal = j-IJQC,
volume = "97",
number = "5",
pages = "922--932",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10804",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:59 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Nov 2003",
}
@Article{Cheng:2004:PCC,
author = "Li Ping Cheng and Se Li and Qian Shu Li",
title = "Polynitrogen clusters containing five-membered rings",
journal = j-IJQC,
volume = "97",
number = "5",
pages = "933--943",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10813",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:59 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Dec 2003",
}
@Article{Farias:2004:QIE,
author = "Patricia M. A. Farias and Ricardo L. Longo",
title = "Quantum interference effects in the {Br$_2$}
electronic predissociation: {Dependence} upon the
molecular properties",
journal = j-IJQC,
volume = "97",
number = "5",
pages = "944--948",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10814",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:59 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Nov 2003",
}
@Article{Ghiotto:2004:AAF,
author = "R. C. T. Ghiotto and F. C. Lavarda and F. J. B.
Ferreira",
title = "Antioxidant activity of flavonols",
journal = j-IJQC,
volume = "97",
number = "5",
pages = "949--952",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10798",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:59 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Nov 2003",
}
@Article{Sahni:2004:ET,
author = "Viraht Sahni",
title = "On {Ehrenfest}'s theorem",
journal = j-IJQC,
volume = "97",
number = "6",
pages = "953--960",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10824",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:59 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Dec 2003",
}
@Article{Wang:2004:MPC,
author = "Y. Wang and R. Ahuja and B. Johansson",
title = "Model for phase coexistence in phase transitions",
journal = j-IJQC,
volume = "97",
number = "6",
pages = "961--965",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20003",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:59 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Jan 2004",
}
@Article{Szmytkowski:2004:VPB,
author = "Rados{\l}aw Szmytkowski and Sebastian Bielski",
title = "Variational principles for bound states of
{Schr{\"o}dinger} and {Dirac} equations allowing the
use of discontinuous trial functions",
journal = j-IJQC,
volume = "97",
number = "6",
pages = "966--976",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20006",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:59 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Jan 2004",
}
@Article{Wei:2004:REC,
author = "Jichong Wei and Shuping Zhuo and Guanzhi Ju",
title = "Rules of electron correlation energies of {van der
Waals}' complexes {RgX (Rg = Ar, Kr, X = F, Cl, Br)}",
journal = j-IJQC,
volume = "97",
number = "6",
pages = "977--982",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10787",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:59 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Dec 2003",
}
@Article{Mora:2004:OPA,
author = "M. A. Mora and Laura Galicia and M. A. Mora-Ramirez",
title = "Oxidative polymerization of 5
amino,1,10-phenanthroline: {A} theoretical study",
journal = j-IJQC,
volume = "97",
number = "6",
pages = "983--991",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10826",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:59 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Jan 2004",
}
@Article{Gao:2004:ESM,
author = "Hong-Ze Gao and Zhong-Min Su and Chun-Sheng Qin and
Ri-Gen Mo and Yu-He Kan",
title = "Electronic structure and molecular orbital study of
the first excited state of the high-efficiency blue
{OLED} material
{bis(2-methyl-8-quinolinolato)aluminum(III)} hydroxide
complex from ab initio and {TD-B3LYP}",
journal = j-IJQC,
volume = "97",
number = "6",
pages = "992--1001",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10803",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:59 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Dec 2003",
}
@Article{Ponec:2004:GPA,
author = "Robert Ponec and David L. Cooper",
title = "Generalized population analysis of three-center
two-electron bonding",
journal = j-IJQC,
volume = "97",
number = "6",
pages = "1002--1011",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20007",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:59 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Jan 2004",
}
@Article{Diaz-Rivera:2004:BR,
author = "L. M. Diaz-Rivera",
title = "Book review",
journal = j-IJQC,
volume = "97",
number = "6",
pages = "1012--1013",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10825",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:59 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Dec 2003",
}
@Article{Chodkiewicz:2004:TCD,
author = "Micha{\l} L. Chodkiewicz and Si{\^a}n T. Howard and
Krzysztof Wo{\'z}niak",
title = "Toward a compact description of molecular electron
densities",
journal = j-IJQC,
volume = "98",
number = "1",
pages = "1--10",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20002",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:59 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Jan 2004",
}
@Article{Panin:2004:NRE,
author = "A. I. Panin",
title = "New realizations of electronic configuration
interaction spaces",
journal = j-IJQC,
volume = "98",
number = "1",
pages = "11--25",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20004",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:59 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "9 Feb 2004",
}
@Article{Carbo-Dorca:2004:DVW,
author = "Ramon Carb{\'o}-Dorca",
title = "Discussion on the variable {Wolfsberg--Helmholtz}
parameter, a new simplified {L{\"o}wdin} transformation
and the characteristic structure of the transformed
{EHT Hamiltonian} matrices",
journal = j-IJQC,
volume = "98",
number = "1",
pages = "26--32",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20011",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:59 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Feb 2004",
}
@Article{Liu:2004:ISH,
author = "Ji-Feng Liu and Xiang-Yuan Li and Quan Zhu",
title = "Ab initio study of hydrogen bonding interaction and
photoinduced electron transfer between
4-nitroquinoline-1-oxide and tryptophan",
journal = j-IJQC,
volume = "98",
number = "1",
pages = "33--43",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20005",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:59 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Feb 2004",
}
@Article{Yalcin:2004:BSC,
author = "Zeynel Yal{\c{c}}in",
title = "Bound state calculations for some three-body
electronic and muonic atomic systems with
{Fues--Kratzer}-type potential",
journal = j-IJQC,
volume = "98",
number = "1",
pages = "44--50",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20008",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:59 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Jan 2004",
}
@Article{Zhang:2004:AGM,
author = "Liling Zhang and Wei Wu and Yirong Mo and Qianer
Zhang",
title = "Applications of graphic method to {C$_{20}$},
{C$_{60}$}, and achiral single-wall nanotubes",
journal = j-IJQC,
volume = "98",
number = "1",
pages = "51--58",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20000",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:59 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Feb 2004",
}
@Article{Brandas:2004:TIP,
author = "Erkki Br{\"a}ndas",
title = "A tribute to {Ilya Prigogine} (1917--2003)",
journal = j-IJQC,
volume = "98",
number = "2",
pages = "59--59",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10880",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:59 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Feb 2004",
}
@Article{Antoniou:2004:FIP,
author = "Ioannis Antoniou",
title = "Farewell to {Ilya Prigogine}",
journal = j-IJQC,
volume = "98",
number = "2",
pages = "60--61",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10881",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:59 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Feb 2004",
}
@Article{Antoniou:2004:CMM,
author = "I. Antoniou and A. Goldbeter and R. Lefever",
title = "Complexity: Microscopic and macroscopic aspects:
{Workshop in Honor of Ilya Prigogine on the occasion of
his 85th birthday}",
journal = j-IJQC,
volume = "98",
number = "2",
pages = "62--64",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10882",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:59 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 Mar 2004",
}
@Article{Anonymous:2004:WFT,
author = "Anonymous",
title = "Workshop at the {Fondation des Treilles, 8--14 July
2002} list of participants",
journal = j-IJQC,
volume = "98",
number = "2",
pages = "65--67",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10883",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:59 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Feb 2004",
}
@Article{Antoniou:2004:F,
author = "Ioannis Antoniou and Albert Goldbeter and Ren{\'e}
Lefever",
title = "Foreword",
journal = j-IJQC,
volume = "98",
number = "2",
pages = "68--68",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10828",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:59 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Jan 2004",
}
@Article{Karpov:2004:ME,
author = "E. Karpov and G. Ordonez and T. Petrosky and I.
Prigogine",
title = "Microscopic entropy",
journal = j-IJQC,
volume = "98",
number = "2",
pages = "69--77",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10829",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:59 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Dec 2003",
}
@Article{Brandas:2004:QCC,
author = "Erkki J. Br{\"a}ndas",
title = "Quantum concepts and complex systems",
journal = j-IJQC,
volume = "98",
number = "2",
pages = "78--86",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10830",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:59 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Jan 2004",
}
@Article{Ordonez:2004:DPF,
author = "Gonzalo Ordonez and Sungyun Kim",
title = "Dressed-particle formulation of {Brownian} motion",
journal = j-IJQC,
volume = "98",
number = "2",
pages = "87--102",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10831",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:59 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Jan 2004",
}
@Article{Petrosky:2004:SML,
author = "T. Petrosky",
title = "Stochastic {Maxwell--Lorentz} equation in radiation
damping",
journal = j-IJQC,
volume = "98",
number = "2",
pages = "103--111",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10832",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:59 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Jan 2004",
}
@Article{deHaan:2004:DEQ,
author = "M. de Haan and C. D. George",
title = "Dissipative extension of quantum mechanics",
journal = j-IJQC,
volume = "98",
number = "2",
pages = "112--117",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10833",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:59 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Jan 2004",
}
@Article{Pomeau:2004:ENT,
author = "Yves Pomeau",
title = "Equilibrium and nonequilibrium theory of dilute {Bose}
gases",
journal = j-IJQC,
volume = "98",
number = "2",
pages = "118--124",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10834",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:59 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Jan 2004",
}
@Article{Balescu:2004:ATP,
author = "R. Balescu and M. Vlad and F. Spineanu and J.
Misguich",
title = "Anomalous transport in plasmas",
journal = j-IJQC,
volume = "98",
number = "2",
pages = "125--130",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10835",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:59 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Jan 2004",
}
@Article{Driebe:2004:EDC,
author = "Dean J. Driebe and Hiroshi H. Hasegawa",
title = "Ensemble dynamics of chaos",
journal = j-IJQC,
volume = "98",
number = "2",
pages = "131--137",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10836",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:59 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Jan 2004",
}
@Article{Hasegawa:2004:TSL,
author = "Hiroshi H. Hasegawa and Chun-Biu Li and Yoshikazu
Ohtaki",
title = "Thermodynamics of a system with long-time
correlations",
journal = j-IJQC,
volume = "98",
number = "2",
pages = "138--144",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10837",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:59 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Jan 2004",
}
@Article{Courbage:2004:STI,
author = "M. Courbage and B. Kami{\'n}ski",
title = "Space--time intrinsic randomness of dynamical systems
and statistical mechanics",
journal = j-IJQC,
volume = "98",
number = "2",
pages = "145--149",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10838",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:59 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Jan 2004",
}
@Article{Antoniou:2004:PC,
author = "I. Antoniou and Th. Christidis and K. Gustafson",
title = "Probability from chaos",
journal = j-IJQC,
volume = "98",
number = "2",
pages = "150--159",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10869",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:59 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Jan 2004",
}
@Article{Tasaki:2004:CDD,
author = "S. Tasaki and A. Tokuse and P. Facchi and S.
Pascazio",
title = "Control of decoherence: {Dynamical} decoupling versus
quantum {Zeno} effect: {A} case study for trapped
ions",
journal = j-IJQC,
volume = "98",
number = "2",
pages = "160--172",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10870",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:59 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Jan 2004",
}
@Article{Akguc:2004:DTS,
author = "G. B. Akguc and L. E. Reichl",
title = "Dynamic tunneling and scattering resonances",
journal = j-IJQC,
volume = "98",
number = "2",
pages = "173--182",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10871",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:59 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Jan 2004",
}
@Article{Belyi:2004:FDD,
author = "V. V. Belyi",
title = "Fluctuation--dissipation--dispersion relations for a
time and space nonlocal plasma",
journal = j-IJQC,
volume = "98",
number = "2",
pages = "183--190",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10872",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:59 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Jan 2004",
}
@Article{Sonnino:2004:TFT,
author = "Giorgio Sonnino",
title = "Thermodynamic field theory with applications",
journal = j-IJQC,
volume = "98",
number = "2",
pages = "191--221",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10873",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:59 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Jan 2004",
}
@Article{Kondepudi:2004:SGP,
author = "Dilip K. Kondepudi",
title = "Spontaneous generation and propagation of chiral
asymmetry",
journal = j-IJQC,
volume = "98",
number = "2",
pages = "222--227",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10874",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:59 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Feb 2004",
}
@Article{Gonze:2004:SMC,
author = "Didier Gonze and Jos{\'e} Halloy and Albert
Goldbeter",
title = "Stochastic models for circadian oscillations:
{Emergence} of a biological rhythm",
journal = j-IJQC,
volume = "98",
number = "2",
pages = "228--238",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10875",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:59 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Jan 2004",
}
@Article{Borckmans:2004:SBC,
author = "P. Borckmans and K. Benyaich and G. Dewel",
title = "Spatial bistability: {A} chemical idiosyncrasy?",
journal = j-IJQC,
volume = "98",
number = "2",
pages = "239--247",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10876",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:59 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Feb 2004",
}
@Article{Walgraef:2004:RDA,
author = "Daniel Walgraef",
title = "Reaction--diffusion approach to nanostructure
formation and texture evolution in adsorbed monoatomic
layers",
journal = j-IJQC,
volume = "98",
number = "2",
pages = "248--260",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10877",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:59 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Feb 2004",
}
@Article{Lejeune:2004:VSS,
author = "Olivier Lejeune and Mustapha Tlidi and Ren{\'e}
Lefever",
title = "Vegetation spots and stripes: {Dissipative} structures
in arid landscapes",
journal = j-IJQC,
volume = "98",
number = "2",
pages = "261--271",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10878",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:59 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Feb 2004",
}
@Article{Velarde:2004:SDS,
author = "Manuel G. Velarde",
title = "Solitons as dissipative structures",
journal = j-IJQC,
volume = "98",
number = "2",
pages = "272--280",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10879",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:59 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Feb 2004",
}
@Article{Zheng:2004:WBE,
author = "Neng-Wu Zheng and Tao Wang and Dong-Xia Ma and Tao
Zhou and Jing Fan",
title = "Weakest bound electron potential model theory",
journal = j-IJQC,
volume = "98",
number = "3",
pages = "281--290",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20021",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:59 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Feb 2004",
}
@Article{McKinney:2004:TDI,
author = "Paul Caylor McKinney",
title = "Two deltons: {An} inseparable {Schr{\"o}dinger}
equation",
journal = j-IJQC,
volume = "98",
number = "3",
pages = "291--298",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20022",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:59 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Feb 2004",
}
@Article{Zhang:2004:LNF,
author = "Congjie Zhang and Zexing Cao and Haishun Wu and Qianer
Zhang",
title = "Linear and nonlinear feature of electronic excitation
energy in carbon chains {HC$_{2 n + 1}$H} and
{HC$_{2n}$H}",
journal = j-IJQC,
volume = "98",
number = "3",
pages = "299--308",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20023",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:59 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Feb 2004",
}
@Article{Li:2004:TSR,
author = "Lai-Cai Li and Ping Deng and Ming-Hou Xu and Ning-Bew
Wong",
title = "Theoretical study of reaction mechanism for {CH$_2$CHX
(X $=$ H, F, Cl)} with ozone",
journal = j-IJQC,
volume = "98",
number = "3",
pages = "309--316",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20020",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:59 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Feb 2004",
}
@Article{Davidson:2004:BFH,
author = "Ernest R. Davidson",
title = "Bonding in {FHF$^-$}, {(HF)$_2$}, and {FHF}",
journal = j-IJQC,
volume = "98",
number = "3",
pages = "317--324",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20019",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:59 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Mar 2004",
}
@Article{Kan:2004:DSB,
author = "Ying Kan and Guo-Shi Wu and Li-Duo Wang and Yong Qiu",
title = "{DFT} study of bridge atom dependence of absorption
and emitting wavelength of tridentate ligand chelates
of aluminum",
journal = j-IJQC,
volume = "98",
number = "3",
pages = "325--334",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20009",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:59 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Mar 2004",
}
@Article{Drougas:2004:QMS,
author = "Evangelos Drougas and Agnie M. Kosmas",
title = "Quantum mechanical studies of isomeric and conformeric
structures of methyl-chloro-peroxide",
journal = j-IJQC,
volume = "98",
number = "3",
pages = "335--341",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20012",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:42:59 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Feb 2004",
}
@Article{Ugalde:2004:I,
author = "Jesus M. Ugalde and Leif A. Eriksson",
title = "Introduction",
journal = j-IJQC,
volume = "98",
number = "4",
pages = "343--343",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20067",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:00 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Mar 2004",
}
@Article{Anonymous:2004:LPb,
author = "Anonymous",
title = "List of participants",
journal = j-IJQC,
volume = "98",
number = "4",
pages = "344--346",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20068",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:00 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Mar 2004",
}
@Article{Marino:2004:GPI,
author = "T. Marino and M. Toscano and N. Russo and A. Grand",
title = "Gas-phase interaction between {DNA} and {RNA} bases
and copper {(II)} ion: {A} density functional study",
journal = j-IJQC,
volume = "98",
number = "4",
pages = "347--354",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20069",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:00 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Mar 2004",
}
@Article{Largo:2004:TSP,
author = "Antonio Largo and Pilar Redondo and Carmen
Barrientos",
title = "Theoretical study of possible ion-molecule reactions
leading to precursors of glycine in the interstellar
medium",
journal = j-IJQC,
volume = "98",
number = "4",
pages = "355--360",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20070",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:00 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Mar 2004",
}
@Article{Poater:2004:AED,
author = "J. Poater and M. Duran and M. Sol{\`a}",
title = "Analysis of electronic delocalization in
buckminsterfullerene {(C$_{60}$)}",
journal = j-IJQC,
volume = "98",
number = "4",
pages = "361--366",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20071",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:00 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Mar 2004",
}
@Article{Prat-Resina:2004:GOT,
author = "Xavier Prat-Resina and Josep Maria Bofill and
{\`A}ngels Gonz{\'a}lez-Lafont and Jos{\'e} M. Lluch",
title = "Geometry optimization and transition state search in
enzymes: {Different} options in the microiterative
method",
journal = j-IJQC,
volume = "98",
number = "4",
pages = "367--377",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20072",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:00 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Mar 2004",
}
@Article{Schechner:2004:ELC,
author = "Martina Schechner and Annick P. Dejaegere and Roland
H. Stote",
title = "Effects of loop conformation on {pKa} and ligand
binding in {DNA} gyrase {B}",
journal = j-IJQC,
volume = "98",
number = "4",
pages = "378--387",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20073",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:00 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 Mar 2004",
}
@Article{Giese:2004:HLI,
author = "Timothy J. Giese and Darrin M. York",
title = "High-level ab initio methods for calculation of
potential energy surfaces of {van der Waals}
complexes",
journal = j-IJQC,
volume = "98",
number = "4",
pages = "388--408",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20074",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:00 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Mar 2004",
}
@Article{Mercero:2004:FSS,
author = "Jose M. Mercero and Jon M. Matxain and Elixabete
Rezabal and Xabier Lopez and Jesus M. Ugalde",
title = "The first solvation shell of aluminum {(III)} and
magnesium {(II)} cations in a protein model
environment",
journal = j-IJQC,
volume = "98",
number = "4",
pages = "409--424",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20075",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:00 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Mar 2004",
}
@Article{Anonymous:2004:PNS,
author = "Anonymous",
title = "Publisher's note: {Sir John A. Pople (October 31,
1925--March 15, 2004)}",
journal = j-IJQC,
volume = "98",
number = "4",
pages = "v--v",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20157",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:00 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Mar 2004",
}
@Article{Cusati:2004:EDM,
author = "T. Cusati and J. L. Paz and A. J. Hern{\'a}ndez",
title = "Effects of the dipole moments behavior on a vibronic
coupling model for the four-wave mixing signal",
journal = j-IJQC,
volume = "98",
number = "5",
pages = "425--433",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20076",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:00 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 Mar 2004",
}
@Article{Puzari:2004:SCF,
author = "Panchanan Puzari and Satrajit Adhikari",
title = "Semi-classical formulation of time-dependent discrete
variable representation method",
journal = j-IJQC,
volume = "98",
number = "5",
pages = "434--446",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20095",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:00 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Mar 2004",
}
@Article{Midda:2004:SCM,
author = "S. Midda and A. K. Das",
title = "Spectroscopic constants and molecular properties of
{CN$^-$}, {SiH$^-$}, {PO$^-$}, {SO$^-$}, {SF$^-$}, and
{SiS$^-$}: {Density} functional study",
journal = j-IJQC,
volume = "98",
number = "5",
pages = "447--455",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20001",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:00 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Mar 2004",
}
@Article{Karafiloglou:2004:TET,
author = "P. Karafiloglou and G. Surpateanu",
title = "Three-electron two-center bonding in cycloimmonium
ylides",
journal = j-IJQC,
volume = "98",
number = "5",
pages = "456--464",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20010",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:00 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Mar 2004",
}
@Article{Blavins:2004:SCS,
author = "Joshua J. Blavins and David L. Cooper and Peter B.
Karadakov",
title = "Spin-coupled study of addition reactions of singlet
dihalocarbenes with ethene",
journal = j-IJQC,
volume = "98",
number = "5",
pages = "465--472",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20081",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:00 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Mar 2004",
}
@Article{Norberg:2004:BRC,
author = "Daniel Norberg and Per-Erik Larsson and Xi-Cheng Dong
and Nessima Salhi-Benachenhou and Sten Lunell",
title = "Bicyclopropylidene radical cation: {A} rehybridization
ring opening to tetramethyleneethane",
journal = j-IJQC,
volume = "98",
number = "5",
pages = "473--483",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20082",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:00 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Mar 2004",
}
@Article{Zhao:2004:KSS,
author = "Jun Fang Zhao and Qian Shu Li",
title = "A kinetic stability study of {MN$_5$}$^+$ {(M $=$ Be,
Mg, Ca, Sr, and Ba)}",
journal = j-IJQC,
volume = "98",
number = "6",
pages = "485--494",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20017",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:00 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Apr 2004",
}
@Article{Zheng:2004:CES,
author = "Neng Wu Zheng and Tao Wang",
title = "Calculation of excited-state ionization potential for
boron-like sequence",
journal = j-IJQC,
volume = "98",
number = "6",
pages = "495--501",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20109",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:00 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Apr 2004",
}
@Article{El-Taher:2004:TIS,
author = "S. El-Taher and Adel A. El-Azhary",
title = "Theoretical investigation of the structures and
properties of fluoromethyl peroxyl radicals",
journal = j-IJQC,
volume = "98",
number = "6",
pages = "502--514",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20083",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:00 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Apr 2004",
}
@Article{Zhou:2004:DFT,
author = "Ziyan Zhou and Xiumei Pan and Xue Wu and Zhongmin Su
and Yuhe Kan and Yuzhong Xie",
title = "Density functional theory study on isomerization
reactions of pyridazine derivatives bearing
{N,N}-dialkylaminoethyl group",
journal = j-IJQC,
volume = "98",
number = "6",
pages = "515--521",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20084",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:00 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 Apr 2004",
}
@Article{Ladik:2004:CHH,
author = "J. Ladik and F. Bogar and B. Penke",
title = "Comparison of {HF}, {HF} + {MP2}, {LDA}, {BLYP}, and
{B3LYP} band structures of the homopolypeptides",
journal = j-IJQC,
volume = "98",
number = "6",
pages = "522--527",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20086",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:00 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Apr 2004",
}
@Article{Loock:2004:BR,
author = "H.-P. Loock and S. Manzhos",
title = "Book review",
journal = j-IJQC,
volume = "98",
number = "6",
pages = "528--529",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20096",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:00 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 Mar 2004",
}
@Article{Du:2004:DFT,
author = "Dongmei Du and Aiping Fu and Zhengyu Zhou",
title = "Density functional theory study of
formamide--formamidic acid tautomerization",
journal = j-IJQC,
volume = "99",
number = "1",
pages = "1--10",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20085",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:00 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Apr 2004",
}
@Article{Nabais:2004:PRS,
author = "Catarina Nabais and Rui P. S. Fartaria and Fernando M.
S. Silva Fernandes and Lu{\'\i}sa M. Abrantes",
title = "Prediction of reactive sites for the
electropolymerization of $p$-benzenesulfonic acid
derivatives: {Ab} initio and experimental study",
journal = j-IJQC,
volume = "99",
number = "1",
pages = "11--27",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20099",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:00 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Apr 2004",
}
@Article{Kolandaivel:2004:SSC,
author = "P. Kolandaivel and Michaela Knapp-Mohammady and Sandor
Suhai",
title = "Studies on structure and conformational stability of
free canonical 2$^\prime $-deoxyribonucleosides:
{Approximate SCC-DFTB} and {LMP2} methods",
journal = j-IJQC,
volume = "99",
number = "1",
pages = "28--38",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20101",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:00 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 Apr 2004",
}
@Article{Fernandez:2004:TBF,
author = "E. M. Fern{\'a}ndez and M. B. Torres and L. C.
Balb{\'a}s",
title = "Trends in the bonding of the first-row transition
metal compounds: {V(001)} surface, {TM}-oxide and
nitride molecules, and {Au$_n$Ti} $ (2 \leq n \leq 7)$
clusters",
journal = j-IJQC,
volume = "99",
number = "1",
pages = "39--46",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20115",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:00 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 Apr 2004",
}
@Article{Bogar:2004:CCB,
author = "F. Bogar and J. Ladik",
title = "Correlation corrected band structures of
homopolypeptides v. {B3LYP} band structures of 19
homopolypeptides",
journal = j-IJQC,
volume = "99",
number = "1",
pages = "47--52",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20107",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:00 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Apr 2004",
}
@Article{Mignon:2004:FAV,
author = "Pierre Mignon and Stefan Loverix and Jan Steyaert and
Paul Geerlings",
title = "Functional assessment of ``in vivo'' and ``in silico''
mutations in the guanine binding site of {RNase T$_1$}:
{A DFT} study",
journal = j-IJQC,
volume = "99",
number = "1",
pages = "53--58",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20114",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:00 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Apr 2004",
}
@Article{Brandas:2004:BRa,
author = "Erkki J. Br{\"a}ndas",
title = "Book {Review}",
journal = j-IJQC,
volume = "99",
number = "1",
pages = "59--59",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20104",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:00 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 May 2004",
}
@Article{Schiott:2004:PIC,
author = "Birgit Schi{\o}tt",
title = "Possible involvement of collective domain movement in
the catalytic reaction of soluble epoxide hydrolase",
journal = j-IJQC,
volume = "99",
number = "2",
pages = "61--69",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20110",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:00 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Apr 2004",
}
@Article{Perez:2004:NAE,
author = "J. E. P{\'e}rez and J. C. Cesco and O. E. Taurian and
F. S. Ortiz and A. E. Rosso and C. C. Denner and G. O.
Giubergia",
title = "A new algorithm to evaluate bielectronic integrals
with $ 1 s $ {Slater}-type orbitals obtained by the
integral transforms",
journal = j-IJQC,
volume = "99",
number = "2",
pages = "70--79",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20121",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:00 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 May 2004",
}
@Article{Yang:2004:WPS,
author = "Bo-Yin Yang and Yeong-Nan Yeh",
title = "{Wiener} polynomials of some chemically interesting
graphs",
journal = j-IJQC,
volume = "99",
number = "2",
pages = "80--91",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20100",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:00 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Apr 2004",
}
@Article{Basiuk:2004:DSH,
author = "Vladimir A. Basiuk and Kensei Kobayashi",
title = "{DFT} study of {HCN} and {N C C N} reactions with
hydrogen species",
journal = j-IJQC,
volume = "99",
number = "2",
pages = "91--101",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20133",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:00 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 May 2004",
}
@Article{Pauwels:2004:DES,
author = "Ewald Pauwels and Veronique {Van Speybroeck} and
Gauthier Vanhaelewyn and Freddy Callens and Michel
Waroquier",
title = "{DFT-EPR} study of radiation-induced radicals in $
\alpha $-{D}-glucose",
journal = j-IJQC,
volume = "99",
number = "2",
pages = "102--108",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20131",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:00 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 May 2004",
}
@Article{Friedemann:2004:DSK,
author = "Rudolf Friedemann and Kai Tittmann and Ralph Golbik
and Gerhard H{\"u}bner",
title = "{DFT} studies on key intermediates in thiamin
catalysis",
journal = j-IJQC,
volume = "99",
number = "2",
pages = "109--114",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20132",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:00 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 May 2004",
}
@Article{Brandas:2004:BRb,
author = "Erkki J. Br{\"a}ndas",
title = "Book review",
journal = j-IJQC,
volume = "99",
number = "2",
pages = "115--116",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20103",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:00 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 May 2004",
}
@Article{Temme:2004:ESA,
author = "F. P. Temme",
title = "Erratum: {SU(3)$ \times {\cal S}_{20} $ algebras for
uniform spin-1 ensembles on [$^2$H$^{12}$C]$_{20}$, or
[$^{14}$N]$_{20}$, dodecahedrane-type lattices and
analogous isotopomeric {[M$_{20} $$ ^12$C$ _40$]} met -
carb subensembles : {M} - based cardinalities and
completeness of {${\cal S}_{20}$ } spin irreps, via
hierarchical {${\cal C}^{\lambda \vdash(n =
20)\colon(M)}$ } designs of polyhedral combinatorics''
International Journal of Quantum Chemistry Volume 87,
Number 4, 2002, pages 171 - - 180}",
journal = j-IJQC,
volume = "99",
number = "2",
pages = "117--117",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20119",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:00 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
note = "See \cite{Temme:2002:SAU}.",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 May 2004",
}
@Article{Mandal:2004:CRG,
author = "Bholanath Mandal and Manas Banerjee and Asok K.
Mukherjee",
title = "Cardinalities of reciprocal graphs",
journal = j-IJQC,
volume = "99",
number = "3",
pages = "119--126",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20120",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:00 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 May 2004",
}
@Article{Yamada:2004:TIC,
author = "Mitsuru Yamada",
title = "Trial introduction of a complex potential function for
perturbation that causes quantum mechanical transition
in a one-dimensional harmonic oscillator",
journal = j-IJQC,
volume = "99",
number = "3",
pages = "127--141",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20118",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:00 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
note = "See erratum \cite{Yamada:2005:ETI}.",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 May 2004",
}
@Article{Sasireka:2004:SLL,
author = "D. Sasireka and E. Palaniyandi and K. Iyakutti",
title = "Study of local lattice relaxation of substitutional
impurities in silicon and germanium",
journal = j-IJQC,
volume = "99",
number = "3",
pages = "142--152",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20102",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:00 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 May 2004",
}
@Article{Komorowski:2004:AMO,
author = "Ludwik Komorowski and Piotr Ordon",
title = "Anharmonicity of a molecular oscillator",
journal = j-IJQC,
volume = "99",
number = "3",
pages = "153--160",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20130",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:00 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 May 2004",
}
@Article{Alagona:2004:TSE,
author = "Giuliano Alagona and Caterina Ghio and Peter I. Nagy",
title = "Theoretical studies on the effects of methods and
parameterization on the calculated free energy of
hydration for small molecules",
journal = j-IJQC,
volume = "99",
number = "3",
pages = "161--178",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20117",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:00 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 May 2004",
}
@Article{Maruani:2004:Pa,
author = "Jean Maruani and Roland Lefebvre and Erkki Brandas",
title = "Preface",
journal = j-IJQC,
volume = "99",
number = "4",
pages = "179--180",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20057",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:00 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Jun 2004",
}
@Article{Otto:2004:D,
author = "Peter Otto",
title = "Dedication",
journal = j-IJQC,
volume = "99",
number = "4",
pages = "181--182",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20058",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:00 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 Jun 2004",
}
@Article{Maruani:2004:OIP,
author = "Jean Maruani",
title = "Obituary: {Ilya Prigogine} (1917--2003)",
journal = j-IJQC,
volume = "99",
number = "4",
pages = "183--184",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20059",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:00 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Jun 2004",
}
@Article{Delgado--Barrio:2004:OYG,
author = "Gerardo Delgado--Barrio",
title = "Obituary: {Yves G. Smeyers} (1931--2003)",
journal = j-IJQC,
volume = "99",
number = "4",
pages = "185--186",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20060",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:00 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Jun 2004",
}
@Article{Chalasinski:2004:OJR,
author = "Grzegorz Chalasinski and Bogumil Jeziorski and Jacek
Komasa and Jerzy Konarski",
title = "Obituary: {Jacek Rychlewski} (1947--2003)",
journal = j-IJQC,
volume = "99",
number = "4",
pages = "187--188",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20061",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:00 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Jun 2004",
}
@Article{Anonymous:2004:LPc,
author = "Anonymous",
title = "List of participants",
journal = j-IJQC,
volume = "99",
number = "4",
pages = "189--197",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20062",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:00 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Jun 2004",
}
@Article{Quiney:2004:CUT,
author = "Harry M. Quiney and Ian P. Grant",
title = "Conventional and unconventional techniques in quantum
chemistry",
journal = j-IJQC,
volume = "99",
number = "4",
pages = "198--209",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20043",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:00 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "9 Jun 2004",
}
@Article{Khait:2004:MME,
author = "Yuriy G. Khait and Jie Song and Mark R. Hoffmann",
title = "Macroconfigurations in molecular electronic structure
theory",
journal = j-IJQC,
volume = "99",
number = "4",
pages = "210--220",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10852",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:00 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Jan 2004",
}
@Article{Berlu:2004:FAE,
author = "Lilian Berlu and Hassan Safouhi and Philip Hoggan",
title = "Fast and accurate evaluation of three-center,
two-electron {Coulomb}, hybrid, and three-center
nuclear attraction integrals over {Slater}-type
orbitals using the {S D} transformation",
journal = j-IJQC,
volume = "99",
number = "4",
pages = "221--235",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10853",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:00 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Jan 2004",
}
@Article{Glushkov:2004:ATO,
author = "V. N. Glushkov",
title = "Alternative techniques in open-shell {SCF} theory",
journal = j-IJQC,
volume = "99",
number = "4",
pages = "236--246",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10851",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:00 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "9 Feb 2004",
}
@Article{Galvez:2004:MSP,
author = "F. J. G{\'a}lvez and E. Buend{\'\i}a and A. Sarsa",
title = "Momentum space properties for the atoms helium to neon
from energy-optimized explicitly correlated wave
functions",
journal = j-IJQC,
volume = "99",
number = "4",
pages = "247--255",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20027",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:00 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Feb 2004",
}
@Article{Nagy:2004:TIE,
author = "{\'A}. Nagy",
title = "Theories for individual excited states",
journal = j-IJQC,
volume = "99",
number = "4",
pages = "256--264",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10864",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:00 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 May 2004",
}
@Article{Delchev:2004:SSC,
author = "Ya. I. Delchev and A. I. Kuleff and Tz. Mineva and F.
Zahariev and J. Maruani",
title = "{Strutinsky}'s shell-correction method in the extended
{Kohn--Sham} scheme for the investigation of binding
energies of atoms and cations in the ground state",
journal = j-IJQC,
volume = "99",
number = "4",
pages = "265--276",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20051",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:00 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Jun 2004",
}
@Article{Jankowski:2004:AAM,
author = "K. Jankowski and K. Nowakowski and R. S{\l}upski and
J. R. Flores",
title = "Application of accurate {MP2} energies for
closed-shell atoms in examinations of density
functionals for 3d$^{10}$ electron ions",
journal = j-IJQC,
volume = "99",
number = "4",
pages = "277--287",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10855",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:00 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Jan 2004",
}
@Article{Porras:2004:AAC,
author = "Ignacio Porras and Andr{\'e}s Moya",
title = "Approximate atomic calculations and stability of
negative ions with a modified {Thomas--Fermi--Dirac}
model",
journal = j-IJQC,
volume = "99",
number = "4",
pages = "288--296",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20026",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:00 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Mar 2004",
}
@Article{Ludena:2004:EAT,
author = "Eduardo V. Lude{\~n}a and Daniel G{\'o}mez and
Valentin Karasiev and Pedro Nieto",
title = "Exact analytic total energy functional for {Hooke}'s
atom generated by local-scaling transformations",
journal = j-IJQC,
volume = "99",
number = "4",
pages = "297--307",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10858",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:00 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Jan 2004",
}
@Article{Pavlov:2004:NME,
author = "R. L. Pavlov and P. P. Raychev and V. P. Garistov and
M. Dimitrova-Ivanovich and J. Maruani",
title = "Nuclear moments and electron density matrices in
atoms",
journal = j-IJQC,
volume = "99",
number = "4",
pages = "308--316",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20055",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:00 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 Jun 2004",
}
@Article{Barbosa:2004:GSB,
author = "Andr{\'e} Gustavo Horta Barbosa and Marco Antonio
Chaer Nascimento",
title = "Ground state of the beryllium atom: {Reinvestigation}
based on a proper independent particle model",
journal = j-IJQC,
volume = "99",
number = "4",
pages = "317--324",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10866",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:00 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Feb 2004",
}
@Article{Kalhous:2004:NVR,
author = "Milo{\v{s}} Kalhous and L. Sk{\'a}la and J. Zamastil
and J. {\v{C}}{\'\i}{\v{z}}ek",
title = "New version of the {Rayleigh--Schr{\"o}dinger}
perturbation theory: {Examples}",
journal = j-IJQC,
volume = "99",
number = "4",
pages = "325--335",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20041",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:00 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "9 Jun 2004",
}
@Article{Shen:2004:JME,
author = "Hujun Shen and Harris J. Silverstone",
title = "{JWKB} method as an exact technique",
journal = j-IJQC,
volume = "99",
number = "4",
pages = "336--352",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20029",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:00 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Feb 2004",
}
@Article{Amero:2004:NBE,
author = "Jos{\'e} M. Amero and Gabriel J. V{\'a}zquez",
title = "New bound electronic states of {NH$^+$}",
journal = j-IJQC,
volume = "99",
number = "4",
pages = "353--372",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20049",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:00 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Jun 2004",
}
@Article{Tapia:2004:MQT,
author = "O. Tapia",
title = "Molecular quantum theory: {Separable} electronuclear
wave functions and vibronic {states---A} generalized
diabatic approach",
journal = j-IJQC,
volume = "99",
number = "4",
pages = "373--384",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20035",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:00 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 May 2004",
}
@Article{Varandas:2004:GPE,
author = "A. J. C. Varandas and Z. R. Xu",
title = "Geometric phase effect at {$N$}-fold electronic
degeneracies in {Jahn--Teller} systems",
journal = j-IJQC,
volume = "99",
number = "4",
pages = "385--392",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20036",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:00 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Jun 2004",
}
@Article{Bakasov:2004:ICP,
author = "Ayaz Bakasov and Robert Berger and Tae-Kyu Ha and
Martin Quack",
title = "Ab initio calculation of parity-violating potential
energy hypersurfaces of chiral molecules",
journal = j-IJQC,
volume = "99",
number = "4",
pages = "393--407",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20048",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:00 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Jun 2004",
}
@Article{Bonacic-Koutecky:2004:TAS,
author = "V. Bona{\v{c}}i{\'c}-Kouteck{\'y} and R. Mitri{\'c}
and M. Hartmann and J. Pittner",
title = "Theoretical approach for simulation of femtosecond
spectra: {New} strategies for optimal control of
complex systems",
journal = j-IJQC,
volume = "99",
number = "4",
pages = "408--420",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10845",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:00 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Dec 2003",
}
@Article{Nakano:2004:QPD,
author = "M. Nakano and K. Yamaguchi",
title = "Quantum-phase dynamics of molecular systems
interacting with a two-mode squeezed vacuum field:
{Detuning} effects",
journal = j-IJQC,
volume = "99",
number = "4",
pages = "421--430",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10865",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:00 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Feb 2004",
}
@Article{Bandrauk:2004:HGM,
author = "Andr{\'e} D. Bandrauk and Huizhong Lu",
title = "Harmonic generation by molecules in intense laser and
magnetic fields: {Orientation} effects",
journal = j-IJQC,
volume = "99",
number = "4",
pages = "431--438",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20039",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:00 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 Jun 2004",
}
@Article{Herve:2004:ERG,
author = "Stephen Herv{\'e} and Fr{\'e}d{\'e}ric Le
Qu{\'e}r{\'e} and Roberto Marquardt",
title = "Effect of rotations on the generation of coherent
internal molecular motion",
journal = j-IJQC,
volume = "99",
number = "4",
pages = "439--451",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10859",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:00 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Feb 2004",
}
@Article{Sukharev:2004:CPI,
author = "M. E. Sukharev and E. Charron and A. Suzor-Weiner and
M. V. Fedorov",
title = "Calculations of photodissociation in intense laser
fields: {Validity} of the adiabatic elimination of the
continuum",
journal = j-IJQC,
volume = "99",
number = "4",
pages = "452--459",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20033",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:00 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "9 Feb 2004",
}
@Article{Urdaneta:2004:LAC,
author = "I. Urdaneta and A. Keller and O. Atabek and V.
Mujica",
title = "Laser-assisted conductance of molecular wires:
{Two}-photon contributions",
journal = j-IJQC,
volume = "99",
number = "4",
pages = "460--466",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10842",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:00 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Dec 2003",
}
@Article{Karagodova:2004:NRM,
author = "T. Ya. Karagodova and A. V. Kuptsova",
title = "Nonlinear resonant magneto-optical effects in alkaline
metal vapors in the strong bichromatic laser radiation
field",
journal = j-IJQC,
volume = "99",
number = "4",
pages = "467--474",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20046",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:00 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 May 2004",
}
@Article{Karagodova:2004:IOS,
author = "Tamara Ya. Karagodova",
title = "The influence of orientation and strength of external
magnetic field on the time dependences of populations
of atomic levels for {Lamda} systems",
journal = j-IJQC,
volume = "99",
number = "4",
pages = "475--483",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20045",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:00 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Jun 2004",
}
@Article{Palma:2004:SQF,
author = "A. Palma and L. Sandoval and M. Martin and R.
Lefebvre",
title = "Second quantization and {Floquet} quasienergies of the
parabolic barrier",
journal = j-IJQC,
volume = "99",
number = "4",
pages = "484--487",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10868",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:00 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Mar 2004",
}
@Article{Ishii:2004:FPA,
author = "Takugo Ishii and Kazuyoshi Ogasawara and Hirohiko
Adachi and Philipp Burmester and G{\"u}nter Huber",
title = "First-principles analysis for the optical absorption
spectra of metal ions in solids",
journal = j-IJQC,
volume = "99",
number = "4",
pages = "488--494",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10854",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:00 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Feb 2004",
}
@Article{Rhouma:2004:OEP,
author = "M. Ben El Hadj Rhouma and H. Berriche and Z. Ben
Lakhdar and F. Spiegelman",
title = "One-electron pseudopotential calculations of
electronic properties of {NaAr$_n$}: {Low}-energy
isomers and absorption spectra",
journal = j-IJQC,
volume = "99",
number = "4",
pages = "495--501",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10844",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:00 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Dec 2003",
}
@Article{Olalla:2004:TSV,
author = "E. Olalla and I. Mart{\'\i}n",
title = "Theoretical study of the valence and {K}-shell spectra
of atmospherically relevant {CO$_2$}",
journal = j-IJQC,
volume = "99",
number = "4",
pages = "502--510",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10860",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:00 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Feb 2004",
}
@Article{Velasco:2004:EMQ,
author = "A. M. Velasco and E. Bustos and I. Mart{\'\i}n and C.
Lav{\'\i}n",
title = "Extension of the molecular quantum defect orbital
methodology to the calculation of intensities and
lifetimes for vibronic transitions within electronic
{Rydberg} series of {NO}",
journal = j-IJQC,
volume = "99",
number = "4",
pages = "511--521",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20031",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:00 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Feb 2004",
}
@Article{Wood:2004:VID,
author = "D. M. Wood and P. Hochmann and L. Klasinc and S. P.
McGlynn",
title = "Vibronic intensities in diatomic molecules",
journal = j-IJQC,
volume = "99",
number = "4",
pages = "522--532",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10861",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:00 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Feb 2004",
}
@Article{Forner:2004:TVS,
author = "Wolfgang F{\"o}rner",
title = "Theoretical vibrational spectra of organic ring
compounds compared to experiment",
journal = j-IJQC,
volume = "99",
number = "4",
pages = "533--555",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10849",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:00 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Jan 2004",
}
@Article{Wang:2004:USC,
author = "Xiao-Gang Wang and Tucker {Carrington, Jr.}",
title = "Using simply contracted basis functions with the
{Lanczos} algorithm to calculate vibrational spectra",
journal = j-IJQC,
volume = "99",
number = "4",
pages = "556--566",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10847",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:00 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Dec 2003",
}
@Article{Maruani:2004:Pb,
author = "Jean Maruani and Roland Lefebvre and Erkki Brandas",
title = "Preface",
journal = j-IJQC,
volume = "99",
number = "5",
pages = "567--568",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20229",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:01 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 Jul 2004",
}
@Article{ORourke:2004:MQC,
author = "S. F. C. O'Rourke and D. M. McSherry and D. S. F.
Crothers",
title = "Magnetically quantized continuum distorted-wave theory
in atomic and molecular collisions",
journal = j-IJQC,
volume = "99",
number = "5",
pages = "569--576",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10867",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "9 Mar 2004",
}
@Article{Skouteris:2004:RAE,
author = "Dimitris Skouteris and Antonio Lagan{\`a} and
Gabriella Capecchi and Hans-Joachim Werner",
title = "Rotational and alignment effects in a wave packet
calculation for the {Cl} + {H$_2$} reaction",
journal = j-IJQC,
volume = "99",
number = "5",
pages = "577--584",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10857",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Jan 2004",
}
@Article{Bende:2004:ISA,
author = "A. Bende and {\'A}. Vib{\'o}k and G. J. Hal{\'a}sz and
S. Suhai",
title = "Ab initio study of the ammonia--ammonia dimer:
{BSSE}-free structures and intermolecular harmonic
vibrational frequencies",
journal = j-IJQC,
volume = "99",
number = "5",
pages = "585--593",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20037",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Jun 2004",
}
@Article{Vibok:2004:ANA,
author = "{\'A}. Vib{\'o}k and G. Hal{\'a}sz and A. M. Mebel and
S. Hu and M. Baer",
title = "Analytic--numerical approach to calculate electronic
nonadiabatic coupling terms: {Study} of the {C$_2$H}
molecule and the {H$_2$ + H} system",
journal = j-IJQC,
volume = "99",
number = "5",
pages = "594--604",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10840",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Dec 2003",
}
@Article{Feria:2004:ISC,
author = "L. Feria and C. Gonzalez and M. Castro",
title = "Ab initio study of the {CH$_3$O$_2$} self-reaction in
gas phase: {Elucidation} of the
{CH$_3$O$_2$CH$_3$O$_2$} $ \rightarrow $
{2CH$_3$OO$_2$} pathway",
journal = j-IJQC,
volume = "99",
number = "5",
pages = "605--615",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10848",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Dec 2003",
}
@Article{Carmona-Novillo:2004:QDC,
author = "Estela Carmona-Novillo and Fernando Pirani and
Vincenzo Aquilanti",
title = "Quantum dynamics of clusters on experimental potential
energy surfaces: {Triplet} and quintet {O$_2$-O$_2$}
surfaces and dimers of para-{N$_2$} with ortho --- and
para-{N$_2$} and with {O$_2$}",
journal = j-IJQC,
volume = "99",
number = "5",
pages = "616--627",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10841",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Dec 2003",
}
@Article{Tergiman:2004:DEC,
author = "Y. S. Tergiman and M. C. Bacchus-Montabonel",
title = "Double-electron capture processes in charge transfer
reactions",
journal = j-IJQC,
volume = "99",
number = "5",
pages = "628--633",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10843",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Dec 2003",
}
@Article{Slanina:2004:CCE,
author = "Zden{\u{e}}k Slanina and Filip Uhl{\'\i}k and Ludwik
Adamowicz and Shyi-Long Lee",
title = "Computations of the catalytic effects in the
{Stone--Wales} fullerene isomerizations: {N} and {CN}
agents",
journal = j-IJQC,
volume = "99",
number = "5",
pages = "634--639",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20030",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "9 Feb 2004",
}
@Article{Slanina:2004:CEE,
author = "Z. Slanina and X. Zhao and F. Uhl{\'\i}k and S.-L. Lee
and L. Adamowicz",
title = "Computing enthalpy--entropy interplay for isomeric
fullerenes",
journal = j-IJQC,
volume = "99",
number = "5",
pages = "640--653",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20054",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 Jun 2004",
}
@Article{Fortunelli:2004:TBP,
author = "Alessandro Fortunelli and Ana Mar{\`\i}a Velasco",
title = "Tight-binding parameterization of transition and noble
metal clusters",
journal = j-IJQC,
volume = "99",
number = "5",
pages = "654--666",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10850",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Jan 2004",
}
@Article{Minkov:2004:MIN,
author = "I. Minkov and A. Tadjer",
title = "Magnetic interactions in nonalternant mixed molecular
radical crystals and mixed ion radical crystals",
journal = j-IJQC,
volume = "99",
number = "5",
pages = "667--676",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20034",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 May 2004",
}
@Article{Capron:2004:DFT,
author = "N. Capron and G. Boureau",
title = "Density functional theory study of point defects in
the {Si SiO$_2$} system and in substoichiometric
titanium dioxide {TiO$_{2 - x}$}",
journal = j-IJQC,
volume = "99",
number = "5",
pages = "677--684",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10846",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Dec 2003",
}
@Article{Liem:2004:SLW,
author = "S. Y. Liem and P. L. A. Popelier and M. Leslie",
title = "Simulation of liquid water using a high-rank quantum
topological electrostatic potential",
journal = j-IJQC,
volume = "99",
number = "5",
pages = "685--694",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20025",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Jan 2004",
}
@Article{Sokol:2004:HQM,
author = "Alexey A. Sokol and Stefan T. Bromley and Samuel A.
French and C. Richard A. Catlow and Paul Sherwood",
title = "Hybrid {QM\slash MM} embedding approach for the
treatment of localized surface states in ionic
materials",
journal = j-IJQC,
volume = "99",
number = "5",
pages = "695--712",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20032",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Feb 2004",
}
@Article{Cortona:2004:CSR,
author = "Pietro Cortona and Christophe Sapet",
title = "The (100), (110), and (111) {Cu} surfaces revisited by
the semiempirical {LCAO} method",
journal = j-IJQC,
volume = "99",
number = "5",
pages = "713--723",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20050",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 May 2004",
}
@Article{Zielinski:2004:SSD,
author = "Ryszard Zieli{\'n}ski and Henryk Szymusiak",
title = "Structure of stable double-ionic model water clusters
of quaternary alkylammonium surfactants with some
monovalent counterions as derived by the {DFT} method",
journal = j-IJQC,
volume = "99",
number = "5",
pages = "724--734",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20038",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 May 2004",
}
@Article{Ramseyer:2004:OOP,
author = "C. Ramseyer and V. Pouthier and J. Humbert and C.
Girardet",
title = "Orientational ordering in physisorbed molecular layers
induced by surface geometry and confinement",
journal = j-IJQC,
volume = "99",
number = "5",
pages = "735--742",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20053",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 May 2004",
}
@Article{Remacle:2004:EER,
author = "F. Remacle and R. D. Levine",
title = "Electronic and electrical response of arrays of
metallic quantum dots",
journal = j-IJQC,
volume = "99",
number = "5",
pages = "743--751",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20047",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Jun 2004",
}
@Article{Berman:2004:RTP,
author = "Lihu Berman and Uri Peskin",
title = "Resonant tunneling probabilities for an {N}-terminal
junction by the flux averaging method",
journal = j-IJQC,
volume = "99",
number = "5",
pages = "752--757",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20024",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Jan 2004",
}
@Article{Scofield:2004:QDM,
author = "D. F. Scofield and T. C. Collins",
title = "Quantum dynamical manifolds: {Pair} states in
high-temperature superconductivity",
journal = j-IJQC,
volume = "99",
number = "5",
pages = "758--789",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20028",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Apr 2004",
}
@Article{Lathiotakis:2004:DFT,
author = "N. N. Lathiotakis and M. A. L. Marques and M.
L{\"u}ders and L. Fast and E. K. U. Gross",
title = "Density functional theory for superconductors",
journal = j-IJQC,
volume = "99",
number = "5",
pages = "790--797",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20044",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 May 2004",
}
@Article{Dunne:2004:TFM,
author = "Lawrence J. Dunne and Erkki J. Br{\"a}ndas",
title = "Two-fluid model of superconducting condensates and
spin gaps in $d$-wave high {T$_c$} cuprates from
repulsive electronic correlations",
journal = j-IJQC,
volume = "99",
number = "5",
pages = "798--804",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20056",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 Jun 2004",
}
@Article{dePinhoRibeiroMoreira:2004:PAE,
author = "Ib{\'e}rio {de Pinho Ribeiro Moreira} and Roberto
Dovesi",
title = "Periodic approach to the electronic structure and
magnetic coupling in {KCuF$_3$}, {K$_2$CuF$_4$}, and
{Sr$_2$CuO$_2$Cl$_2$} low-dimensional magnetic
systems",
journal = j-IJQC,
volume = "99",
number = "5",
pages = "805--823",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10862",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Apr 2004",
}
@Article{Moriwake:2004:FPC,
author = "Hiroki Moriwake",
title = "First-principles calculation of formation energy of
neutral point defects in perovskite-type {BaTiO$_3$}",
journal = j-IJQC,
volume = "99",
number = "5",
pages = "824--827",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10863",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Feb 2004",
}
@Article{Cortona:2004:ISS,
author = "Pietro Cortona",
title = "Ab-initio study of the structural phase transition of
{SrSe} and {SrTe} under pressure",
journal = j-IJQC,
volume = "99",
number = "5",
pages = "828--832",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20042",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Jun 2004",
}
@Article{Martinez:2004:ESE,
author = "A. Martinez and F. Bogar and P. Otto and J. Ladik",
title = "Effect of static electric field on the {HF} band
structure of a guanine stack",
journal = j-IJQC,
volume = "99",
number = "5",
pages = "833--840",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10839",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Dec 2003",
}
@Article{Eriksson:2004:TSH,
author = "Leif A. Eriksson and Eugene S. Kryachko and Minh T.
Nguyen",
title = "Theoretical study of hydrogenation of thiouracils and
their base pairs with adenine",
journal = j-IJQC,
volume = "99",
number = "5",
pages = "841--853",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10856",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Jan 2004",
}
@Article{Herges:2004:EFE,
author = "T. Herges and A. Schug and W. Wenzel",
title = "Exploration of the free-energy surface of a
three-helix peptide with stochastic optimization
methods",
journal = j-IJQC,
volume = "99",
number = "5",
pages = "854--863",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20052",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 May 2004",
}
@Article{Borowski:2004:FPC,
author = "Tomasz Borowski and Waldemar Szczepanik and
Maksymilian Chruszcz and Ewa Broc{\l}awik",
title = "First-principle calculations for the active centers in
vanadium-containing chloroperoxidase and its functional
models: {Geometrical} and spectral properties",
journal = j-IJQC,
volume = "99",
number = "5",
pages = "864--875",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20040",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 May 2004",
}
@Article{Paldus:2004:PPS,
author = "Josef Paldus and Ji{\v{r}}{\'\i}
{\v{C}}{\'\i}{\v{z}}ek",
title = "Preface: {Proceedings} of the {Seventh European
Workshop} on {Quantum Systems} in {Chemistry} and
{Physics}",
journal = j-IJQC,
volume = "99",
number = "6",
pages = "877--878",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20134",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:01 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Jun 2004",
}
@Article{Anonymous:2004:LPd,
author = "Anonymous",
title = "List of participants",
journal = j-IJQC,
volume = "99",
number = "6",
pages = "879--881",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20135",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 Jun 2004",
}
@Article{Naidu:2004:LCO,
author = "A. Ramesh Naidu and Vipin Srivastava",
title = "{L{\"o}wdin}'s canonical orthogonalization: {Getting}
round the restriction of linear independence",
journal = j-IJQC,
volume = "99",
number = "6",
pages = "882--888",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20136",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Jul 2004",
}
@Article{Glushkov:2004:CLE,
author = "Alexander V. Glushkov and Svetlana V. Malinovskaya and
Yulia G. Chernyakova and Andrey A. Svinarenko",
title = "Cooperative laser-electron-nuclear processes: {QED}
calculation of electron satellites spectra for
multi-charged ion in laser field",
journal = j-IJQC,
volume = "99",
number = "6",
pages = "889--893",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20139",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 Jul 2004",
}
@Article{Rashev:2004:DIS,
author = "Svetoslav Rashev",
title = "Determination of an improved set of harmonic force
constants for benzene",
journal = j-IJQC,
volume = "99",
number = "6",
pages = "894--902",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20140",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Jun 2004",
}
@Article{Glushkov:2004:DGB,
author = "V. N. Glushkov and S. Wilson",
title = "Distributed {Gaussian} basis sets: {Variationally}
optimized s-type sets for the open-shell systems {HeH}
and {BeH}",
journal = j-IJQC,
volume = "99",
number = "6",
pages = "903--913",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20143",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Jul 2004",
}
@Article{Li:2004:SEG,
author = "Xiangzhu Li and Josef Paldus",
title = "Size extensivity of a general-model-space
state-universal coupled-cluster method",
journal = j-IJQC,
volume = "99",
number = "6",
pages = "914--924",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20144",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Jun 2004",
}
@Article{Wilson:2004:AMM,
author = "S. Wilson",
title = "Alternatives to multireference methods for the
molecular electronic structure problem",
journal = j-IJQC,
volume = "99",
number = "6",
pages = "925--935",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20145",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Jul 2004",
}
@Article{Glushkov:2004:DSF,
author = "Alexander V. Glushkov and Sergey V. Ambrosov and Anna
V. Ignatenko and Dmitry A. Korchevsky",
title = "{DC} strong field {Stark} effect for nonhydrogenic
atoms: consistent quantum mechanical approach",
journal = j-IJQC,
volume = "99",
number = "6",
pages = "936--939",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20138",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 Jul 2004",
}
@Article{Malli:2004:REC,
author = "Gulzari L. Malli and Martin Siegert and David P.
Turner",
title = "Relativistic and electron correlation effects for
molecules of heavy elements: {Ab} initio fully
relativistic coupled-cluster calculations for
{PbH$_4$}",
journal = j-IJQC,
volume = "99",
number = "6",
pages = "940--949",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20142",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Jul 2004",
}
@Article{Quiney:2004:DEA,
author = "H. M. Quiney and V. N. Glushkov and S. Wilson",
title = "The {Dirac} equation in the algebraic approximation.
{IX}. {Matrix Dirac--Hartree--Fock} calculations for
the {HeH} and {BeH} ground states using distributed
{Gaussian} basis sets",
journal = j-IJQC,
volume = "99",
number = "6",
pages = "950--962",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20146",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Jul 2004",
}
@Article{Torrens:2004:NCC,
author = "F. Torrens",
title = "Nature of {O$_2$}, {CO}, and {CN} binding to
hemoprotein models",
journal = j-IJQC,
volume = "99",
number = "6",
pages = "963--971",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20137",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
note = "See erratum \cite{Torrens:2004:ENC}.",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Jun 2004",
}
@Article{Hoffmann:2004:PEB,
author = "Marcin Hoffmann and Ilja V. Khavrutskii and
Djamaladdin G. Musaev and Keiji Morokuma",
title = "Protein effects on the {O$_2$} binding to the active
site of the methane monooxygenase: {ONIOM} studies",
journal = j-IJQC,
volume = "99",
number = "6",
pages = "972--980",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20141",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Jun 2004",
}
@Article{Torrens:2004:ENC,
author = "F. Torrens",
title = "Erratum: {Nature of O$_2$, CO, and CN binding to
hemoprotein models}",
journal = j-IJQC,
volume = "99",
number = "6",
pages = "981--981",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20285",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
note = "See \cite{Torrens:2004:NCC}.",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Jul 2004",
}
@Article{Sokolov:2004:NAE,
author = "Alexey V. Sokolov",
title = "New aspects of electrophylic aromatic substitution
mechanism: {Computational} model of nitration
reaction",
journal = j-IJQC,
volume = "100",
number = "1",
pages = "1--12",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20098",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:01 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Jun 2004",
}
@Article{Filippov:2004:CSI,
author = "D. A. Filippov and I. S. Nikiforov",
title = "Calculation of states of an ion {Fe$^3$} in crystal
{FeBO$_3$}",
journal = j-IJQC,
volume = "100",
number = "1",
pages = "13--15",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20173",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Jul 2004",
}
@Article{Moayedi:2004:ESP,
author = "S. K. Moayedi and M. Solimannejad and Abraham F.
Jalbout",
title = "Exact solutions for the position-dependent effective
mass {Schr{\"o}dinger} equation using the analogy with
a {PT}-symmetric invariant anharmonic potential",
journal = j-IJQC,
volume = "100",
number = "1",
pages = "16--19",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20108",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 May 2004",
}
@Article{Kohn:2004:HKT,
author = "Walter Kohn and Andreas Savin and Carsten A. Ullrich",
title = "{Hohenberg--Kohn} theory including spin magnetism and
magnetic fields",
journal = j-IJQC,
volume = "100",
number = "1",
pages = "20--21",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20163",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Jul 2004",
}
@Article{Qi:2004:OSO,
author = "C. S. Qi and D. C. Feng and Z. T. Cai",
title = "{ONIOM} study of one-carbon unit transfer from
imidazolidine to {dUMP} analogue",
journal = j-IJQC,
volume = "100",
number = "1",
pages = "22--27",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20174",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Jul 2004",
}
@Article{Masamura:2004:IIE,
author = "M. Masamura",
title = "Intermolecular interaction energies for deprotonated
complexes",
journal = j-IJQC,
volume = "100",
number = "1",
pages = "28--40",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20162",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 Jul 2004",
}
@Article{Camparo:2004:SPM,
author = "James Camparo",
title = "Spatial partitioning of the molecular wave function:
{Reexamination} of the bond-charge model of covalent
binding",
journal = j-IJQC,
volume = "100",
number = "1",
pages = "41--52",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20172",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Jul 2004",
}
@Article{Muhlhauser:2004:ESL,
author = "Max M{\"u}hlh{\"a}user and Jan Haubrich and Sigrid D.
Peyerimhoff",
title = "The electronic spectrum of linear {HC$_9$H$^+$}",
journal = j-IJQC,
volume = "100",
number = "1",
pages = "53--58",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20116",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 May 2004",
}
@Article{Ortiz:2004:BR,
author = "J. V. Ortiz",
title = "Book review",
journal = j-IJQC,
volume = "100",
number = "1",
pages = "59--59",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20231",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Jul 2004",
}
@Article{Trickey:2004:BR,
author = "Sam Trickey",
title = "Book review",
journal = j-IJQC,
volume = "100",
number = "1",
pages = "60--61",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20230",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Jul 2004",
}
@Article{Wilson:2004:BR,
author = "S. Wilson",
title = "Book review",
journal = j-IJQC,
volume = "100",
number = "1",
pages = "62--66",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20232",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Jul 2004",
}
@Article{Hoggan:2004:MHW,
author = "Philip E. Hoggan and Charles A. Weatherford",
title = "In memory of {Herbert W}. {Jones} (1927--2002)",
journal = j-IJQC,
volume = "100",
number = "2",
pages = "67--68",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20106",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:01 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Jun 2004",
}
@Article{Ozdogan:2004:FSA,
author = "Telhat {\"O}zdo{\u{g}}an",
title = "Fast and stable algorithm for analytical evaluation of
two-center overlap integrals over {Slater}-type
orbitals with integer and noninteger principal quantum
numbers",
journal = j-IJQC,
volume = "100",
number = "2",
pages = "69--79",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20160",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Jun 2004",
}
@Article{Barnett:2004:SCC,
author = "Michael P. Barnett and Joseph F. Capitani and Joachim
von zur Gathen and J{\"u}rgen Gerhard",
title = "Symbolic calculation in chemistry: {Selected}
examples",
journal = j-IJQC,
volume = "100",
number = "2",
pages = "80--104",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20097",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Mar 2004",
}
@Article{Shavitt:2004:ETB,
author = "Isaiah Shavitt",
title = "Are exponential-type basis sets preferable to
{Gaussians?}",
journal = j-IJQC,
volume = "100",
number = "2",
pages = "105--108",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10807",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Nov 2003",
}
@Article{Talman:2004:OID,
author = "James D. Talman",
title = "Overlap integrals for {Dirac--Slater} orbitals",
journal = j-IJQC,
volume = "100",
number = "2",
pages = "109--113",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10819",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Nov 2003",
}
@Article{Nesbet:2004:NPS,
author = "R. K. Nesbet",
title = "Nonlocal potentials for short-range electronic
correlation in atoms, molecules, and solids",
journal = j-IJQC,
volume = "100",
number = "2",
pages = "114--120",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20090",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "9 Jun 2004",
}
@Article{Avery:2004:MCC,
author = "John Avery",
title = "Many-center {Coulomb Sturmians} and {Shibuya--Wulfman}
integrals",
journal = j-IJQC,
volume = "100",
number = "2",
pages = "121--130",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10820",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Dec 2003",
}
@Article{Rico:2004:EFI,
author = "J. Fern{\'a}ndez Rico and R. L{\'o}pez and G.
Ram{\'\i}rez and I. Ema",
title = "Electric field integrals for {Slater}-type orbitals",
journal = j-IJQC,
volume = "100",
number = "2",
pages = "131--141",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20177",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 Jul 2004",
}
@Article{Harris:2004:EEM,
author = "Frank E. Harris",
title = "Efficient evaluation of the molecular auxiliary
function {B$_n$} by downward recursion",
journal = j-IJQC,
volume = "100",
number = "2",
pages = "142--145",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10812",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Dec 2003",
}
@Article{Antolovic:2004:CTC,
author = "Danko Antolovic and Harris J. Silverstone",
title = "On the computation of (2-2) three-center {Slater}-type
orbital integrals of $ 1 / r_{12} $ using
{Fourier}-transform-based analytical formulas",
journal = j-IJQC,
volume = "100",
number = "2",
pages = "146--154",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20123",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Jun 2004",
}
@Article{Howard:2004:DMF,
author = "I. A. Howard and N. H. March and F. Bartha and A. K.
Ray and M.-L. Zhang",
title = "Density matrix force-balance equation applied to {He},
{Be}, and {Ne} atoms and to almost-spherical
methane-like molecules",
journal = j-IJQC,
volume = "100",
number = "2",
pages = "155--165",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10815",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 Dec 2003",
}
@Article{Gill:2004:WIK,
author = "Peter M. W. Gill and Nicholas A. Besley and Darragh P.
O'Neill",
title = "{Wigner} intracule for the {Kellner} helium-like
ions",
journal = j-IJQC,
volume = "100",
number = "2",
pages = "166--171",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20125",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Jun 2004",
}
@Article{Safouhi:2004:HAN,
author = "Hassan Safouhi",
title = "Highly accurate numerical results for three-center
nuclear attraction and two-electron {Coulomb} and
exchange integrals over {Slater}-type functions",
journal = j-IJQC,
volume = "100",
number = "2",
pages = "172--183",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20209",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Jul 2004",
}
@Article{Uddin:2004:EIS,
author = "M. Alfaz Uddin and A. K. Basak and B. C. Saha",
title = "Electron-impact single ionization cross sections of
helium isoelectronic systems",
journal = j-IJQC,
volume = "100",
number = "2",
pages = "184--198",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20087",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Jul 2004",
}
@Article{Jain:2004:CFS,
author = "J. L. Jain and H. W. Jones and C. A. Weatherford and
P. E. Hoggan",
title = "Closed formulae for (1s|1s), {Slater} two-center
integrals, using the three-center nuclear attraction
integral program in spherical coordinates",
journal = j-IJQC,
volume = "100",
number = "2",
pages = "199--205",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20089",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 Jun 2004",
}
@Article{Guseinov:2004:UAT,
author = "I. I. Guseinov",
title = "Unified analytical treatment of two-electron
multicenter integrals of central and noncentral
interaction potentials over {Slater} orbitals",
journal = j-IJQC,
volume = "100",
number = "2",
pages = "206--207",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20225",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 Jul 2004",
}
@Article{Red:2004:DGF,
author = "Eddie Red and Charles A. Weatherford",
title = "Derivation of a general formula for the
{Shibuya--Wulfman} matrix",
journal = j-IJQC,
volume = "100",
number = "2",
pages = "208--213",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20122",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Jun 2004",
}
@Article{Hoggan:2004:CAO,
author = "Philip E. Hoggan",
title = "Choice of atomic orbitals to evaluate sensitive
properties of molecules: {An} example of {NMR} chemical
shifts",
journal = j-IJQC,
volume = "100",
number = "2",
pages = "214--220",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20226",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Jul 2004",
}
@Article{Rico:2004:AET,
author = "J. Fern{\'a}ndez Rico and R. L{\'o}pez and I. Ema and
G. Ram{\'\i}rez",
title = "Accuracy of the electrostatic theorem for high-quality
{Slater} and {Gaussian} basis sets",
journal = j-IJQC,
volume = "100",
number = "2",
pages = "221--230",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20088",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Jun 2004",
}
@Article{Sunel:2004:EBS,
author = "N. S{\"u}nel and O. {\"O}zsoy",
title = "Electronic band structure evolution as a carbon sheet
rolls up to a {SWCNT} and a {SWCNT} closes to a torus,
by using extended {SSH} model",
journal = j-IJQC,
volume = "100",
number = "2",
pages = "231--235",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20124",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Jun 2004",
}
@Article{Oztekin:2004:OIR,
author = "Emin {\"O}ztekin",
title = "Overlap integrals with respect to quantum numbers over
{Slater}-type orbitals via the {Fourier}-transform
method",
journal = j-IJQC,
volume = "100",
number = "2",
pages = "236--243",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20203",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:01 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 Jul 2004",
}
@Article{Zhu:2004:TPD,
author = "Wuming Zhu and S. B. Trickey",
title = "Tests of perturbative {DFT} total energy estimates
implemented in a {Gaussian} basis",
journal = j-IJQC,
volume = "100",
number = "3",
pages = "245--253",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20261",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:02 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Jul 2004",
}
@Article{Chattaraj:2004:QAK,
author = "P. K. Chattaraj and B. Maiti and S. Sengupta",
title = "Quantum analogue of the {Kolmogorov--Arnold--Moser}
transition in different quantum anharmonic
oscillators",
journal = j-IJQC,
volume = "100",
number = "3",
pages = "254--276",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20161",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Jul 2004",
}
@Article{Apra:2004:SBV,
author = "Edoardo Apr{\`a} and Emily A. Carter and Alessandro
Fortunelli",
title = "Separability between valence and conduction bands in
transition metal clusters",
journal = j-IJQC,
volume = "100",
number = "3",
pages = "277--287",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20192",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
note = "See erratum \cite{Apra:2005:ESB}.",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Jul 2004",
}
@Article{Deng:2004:QSE,
author = "Ping Deng and Lai-Cai Li and An-Min Tian and Ning-Bew
Wong",
title = "Quantum study on the electrocyclic reactions of
{CH$_2$CHCHCHX (X $=$ H, F, Cl)}",
journal = j-IJQC,
volume = "100",
number = "3",
pages = "288--292",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20159",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Jul 2004",
}
@Article{Surong:2004:AEC,
author = "Qi-Mu Surong and Yongfang Zhao and Xiaogong Jing and
Xinying Li and Wenhui Su",
title = "Analysis of electron correlation in {M$_2$Te (M $=$
Cu, Ag, Au)} systems",
journal = j-IJQC,
volume = "100",
number = "3",
pages = "293--300",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20178",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Jul 2004",
}
@Article{Xia:2004:SPH,
author = "Qi Ying Xia and He Ming Xiao and Xue Hai Ju and Xue
Dong Gong",
title = "Structures and properties of {(H$_2$GaN$_3$)$_n$ (n =
1{\rm --}4)} clusters: {A DFT} study",
journal = j-IJQC,
volume = "100",
number = "3",
pages = "301--308",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20175",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Jul 2004",
}
@Article{Tchougreeff:2004:Ib,
author = "Andrei L. Tchougreeff",
title = "Introduction",
journal = j-IJQC,
volume = "100",
number = "4",
pages = "309--310",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20105",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:02 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Jun 2004",
}
@Article{Maximov:2004:LEA,
author = "S. G. Maximov and L. S. Kuzmenkov and J. L. Guardado
Zavala",
title = "Local equilibrium approach for {Fermi} systems and
quantum hydrodynamics",
journal = j-IJQC,
volume = "100",
number = "4",
pages = "311--323",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20180",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Jun 2004",
}
@Article{Maximov:2004:NOM,
author = "S. G. Maximov and L. S. Kuzmenkov and J. L. Guardado
Zavala",
title = "Nonlinear oscillations in the molecular dimer:
{Asymptotic} solutions",
journal = j-IJQC,
volume = "100",
number = "4",
pages = "324--335",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20181",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Jun 2004",
}
@Article{Kozlov:2004:PCA,
author = "M. G. Kozlov",
title = "Precision calculations of atoms with few valence
electrons",
journal = j-IJQC,
volume = "100",
number = "4",
pages = "336--342",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20127",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Jun 2004",
}
@Article{Baranovski:2004:NME,
author = "V. I. Baranovski and D. V. Korolkov",
title = "New model of the electronic structure of the
{[Mo$_6$X$_8$ (CN)$_6$]}$^{6-}$ clusters ({X} $=$ {S},
{Se}) based on the study of electron density
distribution in the inner part of the {Mo$_6$}
polyhedron",
journal = j-IJQC,
volume = "100",
number = "4",
pages = "343--351",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20014",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Mar 2004",
}
@Article{Usvyat:2004:WFC,
author = "D. E. Usvyat and R. A. Evarestov and V. P. Smirnov",
title = "{Wannier} functions and chemical bonding in crystals
with the perovskite-like structure: {SrTiO$_3$},
{BaTiO$_3$}, {PbTi$_3$}, and {LaMnO$_3$}",
journal = j-IJQC,
volume = "100",
number = "4",
pages = "352--359",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10817",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Nov 2003",
}
@Article{Kobychev:2004:PAA,
author = "Vladimir B. Kobychev and Nadezhda M. Vitkovskaya and
Irina L. Zaytseva and Boris A. Trofimov",
title = "Pyrrole anion addition to carbon disulfide: {An} ab
initio study",
journal = j-IJQC,
volume = "100",
number = "4",
pages = "360--366",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20093",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Jun 2004",
}
@Article{Kobychev:2004:TSD,
author = "Vladimir B. Kobychev and Nadezhda M. Vitkovskaya and
Boris A. Trofimov",
title = "Theoretical study of the double bond migration
mechanism with participation of hydroxide ion",
journal = j-IJQC,
volume = "100",
number = "4",
pages = "367--374",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20092",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Jun 2004",
}
@Article{Sheka:2004:OEC,
author = "Elena F. Sheka",
title = "Odd electrons and covalent bonding in fullerenes",
journal = j-IJQC,
volume = "100",
number = "4",
pages = "375--387",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20015",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Mar 2004",
}
@Article{Sheka:2004:IIC,
author = "Elena F. Sheka",
title = "Intermolecular interaction in {C$_{60}$}-based
electron donor--acceptor complexes",
journal = j-IJQC,
volume = "100",
number = "4",
pages = "388--406",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20063",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 Mar 2004",
}
@Article{Fleisher:2004:IBD,
author = "M. Fleisher and V. Stonkus and L. Leite and E.
Lukevics",
title = "Investigation of the 1,4-butanediol dehydrogenation
over {SiO$_2$} using {AM1} method",
journal = j-IJQC,
volume = "100",
number = "4",
pages = "407--411",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20164",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Jun 2004",
}
@Article{Volkov:2004:IDF,
author = "Alexey N. Volkov and Alexey Y. Timoshkin and Andrew V.
Suvorov",
title = "On the importance of dimeric forms of {Al} and {Ga}
trichlorides in the electrophilic aromatic substitution
reactions: {An} ab initio study",
journal = j-IJQC,
volume = "100",
number = "4",
pages = "412--418",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20182",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Jun 2004",
}
@Article{Davydova:2004:CEI,
author = "E. I. Davydova and T. N. Sevastianova and A. Y.
Timoshkin and A. V. Suvorov and G. Frenking",
title = "Chelate effect: {The} importance of reorganization
energy",
journal = j-IJQC,
volume = "100",
number = "4",
pages = "419--425",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20094",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 Jun 2004",
}
@Article{Krasilnikov:2004:FNT,
author = "Vladimir V. Krasilnikov and Serge E. Savotchenko",
title = "Formation of new types of inhomogeneous spatial
structures in the chemical reaction in imperfect
systems",
journal = j-IJQC,
volume = "100",
number = "4",
pages = "426--434",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20016",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 Mar 2004",
}
@Article{Zakharov:2004:CBG,
author = "A. Yu. Zakharov and M. A. Zakharov and O. V.
Loginova",
title = "Connection between generalized lattice model of
multicomponent systems and {Ginzburg--Landau} theory",
journal = j-IJQC,
volume = "100",
number = "4",
pages = "435--441",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20064",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 Mar 2004",
}
@Article{Zakharov:2004:ECS,
author = "A. Yu Zakharov",
title = "Ensembles in classical statistical mechanics and their
unification via nonlinear field theory",
journal = j-IJQC,
volume = "100",
number = "4",
pages = "442--447",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10808",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 Nov 2003",
}
@Article{Smirnov:2004:CMC,
author = "V. P. Smirnov and B. S. Razbirin and A. N. Starukhin
and A. V. Chugreev and Yu. S. Grushko and S. Kolesnik
and B. P. Konstantinov",
title = "{C$_{60}$Cl$_{24}$} molecule in crystalline toluene
matrix",
journal = j-IJQC,
volume = "100",
number = "4",
pages = "448--451",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20077",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 Mar 2004",
}
@Article{Evarestov:2004:HDC,
author = "R. A. Evarestov and A. V. Bandura",
title = "{HF} and {DFT} calculations of {MgO} surface energy
and electrostatic potential using two- and
three-periodic models",
journal = j-IJQC,
volume = "100",
number = "4",
pages = "452--459",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20188",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Jun 2004",
}
@Article{Novakovskaya:2004:NIF,
author = "Yu. V. Novakovskaya and D. S. Bezrukov and N. F.
Stepanov",
title = "Nitrite ion formation: {Nonempirical} simulation in
terms of cluster model",
journal = j-IJQC,
volume = "100",
number = "4",
pages = "460--468",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20165",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Jul 2004",
}
@Article{Vysotsky:2004:PES,
author = "Victor P. Vysotsky and George E. Salnikov and Lyudmila
N. Shchegoleva",
title = "Potential energy surfaces of fluorinated benzene
radical cations",
journal = j-IJQC,
volume = "100",
number = "4",
pages = "469--476",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20013",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Mar 2004",
}
@Article{Ryabinkin:2004:PHC,
author = "I. G. Ryabinkin and Yu. V. Novakovskaya and N. F.
Stepanov",
title = "Photoexcited {O$_3$ (H$_2$O)$_n$} cluster decay:
{Nonempirical} simulation of model systems",
journal = j-IJQC,
volume = "100",
number = "4",
pages = "477--488",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20228",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Jul 2004",
}
@Article{Zhidomirov:2004:PMS,
author = "G. M. Zhidomirov and A. A. Shubin and V. B. Kazansky
and R. A. {Van Santen}",
title = "Possible molecular structure of promoted {Lewis}
acidity sites in {ZnZSM-5}",
journal = j-IJQC,
volume = "100",
number = "4",
pages = "489--494",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20158",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Jun 2004",
}
@Article{Ziesche:2004:MES,
author = "P. Ziesche and F. Tasn{\'a}di",
title = "Methods for electronic-structure calculations:
{Overview} from a reduced-density-matrix point of
view",
journal = j-IJQC,
volume = "100",
number = "4",
pages = "495--508",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20129",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Jul 2004",
}
@Article{Dolgov:2004:SVC,
author = "Eugeniy K. Dolgov and Vadim A. Bataev and Vladimir I.
Pupyshev and Igor A. Godunov",
title = "Structure and vibrations of the {CF$_3$NO} molecule in
the ground and lowest excited electronic states: {A}
test of ab initio methods",
journal = j-IJQC,
volume = "100",
number = "4",
pages = "509--518",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20186",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Jun 2004",
}
@Article{Yarzhemsky:2004:GTD,
author = "V. G. Yarzhemsky and V. I. Nefedov",
title = "Group theoretical description of two-electron wave
functions in systems with subgroups of symmetry",
journal = j-IJQC,
volume = "100",
number = "4",
pages = "519--527",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20078",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "9 Jul 2004",
}
@Article{Pupyshev:2004:CDM,
author = "Vladimir I. Pupyshev and Vladimir V. Bobrikov",
title = "The confined diatomic molecule problem",
journal = j-IJQC,
volume = "100",
number = "4",
pages = "528--538",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20079",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Apr 2004",
}
@Article{Chuev:2004:DFM,
author = "G. N. Chuev and M. V. Fedorov",
title = "Density functional method based on wavelets for
quantum classical systems",
journal = j-IJQC,
volume = "100",
number = "4",
pages = "539--547",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20128",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 Jul 2004",
}
@Article{Lebedev:2004:HES,
author = "N. G. Lebedev and I. V. Zaporotskova and L. A.
Chernozatonskii",
title = "Hiral effects of single-wall carbon nanotube
fluorination and hydrogenation",
journal = j-IJQC,
volume = "100",
number = "4",
pages = "548--558",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20111",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Jun 2004",
}
@Article{Mayer:2004:IBP,
author = "I. Mayer",
title = "Interrelations between the a priori and a posteriori
{BSSE} correction schemes",
journal = j-IJQC,
volume = "100",
number = "4",
pages = "559--566",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10827",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 Apr 2004",
}
@Article{Votyakov:2004:ISS,
author = "S. L. Votyakov and A. V. Porotnikov and Yu. V.
Shchapova and E. I. Yuryeva and A. L. Ivanovskii",
title = "Ab initio simulation of the short-range order
structure of {Al} ions and substitutional {Fe}, {Cr}
impurities in {S.S. Spinel (MgAl$_2$O$_4$)}",
journal = j-IJQC,
volume = "100",
number = "4",
pages = "567--572",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20091",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Jun 2004",
}
@Article{Vorontsova:2004:WPM,
author = "I. K. Vorontsova and I. D. Mikheikin and V. A.
Rakitina and I. A. Abronin",
title = "Words to a problem of multiplicity of carbenelike
systems in the external electric fields",
journal = j-IJQC,
volume = "100",
number = "4",
pages = "573--580",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20112",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 Jul 2004",
}
@Article{Bogomolova:2004:PCM,
author = "A. Yu. Bogomolova and A. Yu. Ermilov and A. V.
Scherbinin",
title = "Potential curves of the {Be$_2$} molecule in
cylinder-like cavities",
journal = j-IJQC,
volume = "100",
number = "4",
pages = "581--588",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20183",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 Jul 2004",
}
@Article{Dolin:2004:DTP,
author = "S. P. Dolin and A. A. Levin and T. Y. Mikhailova and
M. V. Solin and E. V. Polyakov and N. S. Strokach",
title = "Deuteron tunneling and phase transition in
{M$_3$D(AO$_4$)$_2$} antiferroelectrics",
journal = j-IJQC,
volume = "100",
number = "4",
pages = "589--594",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10809",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 Nov 2003",
}
@Article{Kabanov:2004:LFI,
author = "Artem V. Kabanov and Vladislav M. Komarov and Ludmila
V. Yakushevich and Alexander V. Teplukhin",
title = "Low-frequency intra- and intermolecular vibration
modes of {H}-bonded nucleobases in oligonucleotide
double helixes and hydrated nucleotide duplex:
{Application} of the {PM3} method",
journal = j-IJQC,
volume = "100",
number = "4",
pages = "595--609",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20065",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Mar 2004",
}
@Article{Slanina:2004:EES,
author = "Zden{\u{e}}k Slanina and Filip Uhl{\'\i}k and Ludwik
Adamowicz and Kaoru Kobayashi and Shigeru Nagase",
title = "Electronic excited states and stabilities of
fullerenes: {Isomers} of {C$_{78}$} and {Mg@C$_{72}$}",
journal = j-IJQC,
volume = "100",
number = "4",
pages = "610--616",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10818",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Nov 2003",
}
@Article{Freidzon:2004:RMI,
author = "A. Ya. Freidzon and A. A. Bagatur'Yants and S. P.
Gromov and M. V. Alfimov",
title = "Recoordination of a metal ion in the cavity of an
arylazacrown ether: {Model} study of the conformations
and microsolvation of calcium complexes of arylazacrown
ethers",
journal = j-IJQC,
volume = "100",
number = "4",
pages = "617--625",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20184",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Jun 2004",
}
@Article{Veryazov:2004:DPQ,
author = "Valera Veryazov and Per-Olof Widmark and Luis
Serrano-Andr{\'e}s and Roland Lindh and Bj{\"o}rn O.
Roos",
title = "{2MOLCAS} as a development platform for quantum
chemistry software",
journal = j-IJQC,
volume = "100",
number = "4",
pages = "626--635",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20166",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 Jul 2004",
}
@Article{Ivashin:2004:DNL,
author = "A. P. Ivashin and M. Y. Kovalevsky and L. V.
Logvinova",
title = "Dynamics of nematic liquid crystals with
conformational degrees of freedom",
journal = j-IJQC,
volume = "100",
number = "4",
pages = "636--644",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.10816",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Dec 2003",
}
@Article{Moskovsky:2004:NUW,
author = "Alexander A. Moskovsky and Vitaly V. Vanovsky and
Alexander A. Granovsky and Denis A. Firsov and
Alexander V. Nemukhin",
title = "A new universal {Web} interface to quantum chemistry
programs",
journal = j-IJQC,
volume = "100",
number = "4",
pages = "645--648",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20185",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Jul 2004",
}
@Article{Abarenkov:2004:SPE,
author = "I. V. Abarenkov and I. M. Antonova",
title = "Separable pseudopotentials: {Effective} core potential
and the embedding potential",
journal = j-IJQC,
volume = "100",
number = "4",
pages = "649--660",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20167",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Aug 2004",
}
@Article{Abarenkov:2004:CBMb,
author = "I. V. Abarenkov and K. V. Smelkov",
title = "Chemical bond modeling with correlation effects
included",
journal = j-IJQC,
volume = "100",
number = "4",
pages = "661--666",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20187",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 Jul 2004",
}
@Article{Tchougreeff:2004:DMMb,
author = "A. L. Tchougr{\'e}eff and A. M. Tokmachev",
title = "Deductive molecular mechanics of $ s p^3 $ nitrogen
atom and its application to analysis of a {QM\slash MM}
interface",
journal = j-IJQC,
volume = "100",
number = "4",
pages = "667--676",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20179",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 Jul 2004",
}
@Article{Deineka:2004:SMH,
author = "G. B. Deineka",
title = "Simple model of {H$^+$} and {H(1s)} collision:
{Application} to charge transfer",
journal = j-IJQC,
volume = "100",
number = "4",
pages = "677--680",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20189",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Jun 2004",
}
@Article{Fritsche:2004:BCD,
author = "L. Fritsche and J. Koller and Th. Reinert",
title = "Borderline cases in density functional theory",
journal = j-IJQC,
volume = "100",
number = "4",
pages = "681--694",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20113",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Jun 2004",
}
@Article{Zayets:2004:TSC,
author = "Valentin A. Zayets and Elena F. Sheka",
title = "{TUNCUR}: {Sequential} codes for semiempirical quantum
chemical calculations of tunneling current",
journal = j-IJQC,
volume = "100",
number = "4",
pages = "695--708",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20126",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Jun 2004",
}
@Article{Leszczynski:2004:Pb,
author = "Jerzy Leszczynski",
title = "Preface",
journal = j-IJQC,
volume = "100",
number = "5",
pages = "709--709",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20233",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:02 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Aug 2004",
}
@Article{Ritchie:2004:TDN,
author = "Burke Ritchie and Charles A. Weatherford",
title = "Time-dependent non-wavepacket theory of electron
scattering",
journal = j-IJQC,
volume = "100",
number = "5",
pages = "710--712",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20234",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Aug 2004",
}
@Article{Edwards:2004:CBS,
author = "Jesse Edwards and Claudia Eybl and Brian Johnson",
title = "Correlation between sensitivity and approximated heats
of detonation of several nitroamines using quantum
mechanical methods",
journal = j-IJQC,
volume = "100",
number = "5",
pages = "713--719",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20235",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Sep 2004",
}
@Article{Freeman:2004:RES,
author = "Fillmore Freeman and Christine Fang and Bagrat A.
Shainyan",
title = "Relative energies, stereoelectronic interactions, and
conformational interconversion in silacycloalkanes",
journal = j-IJQC,
volume = "100",
number = "5",
pages = "720--732",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20236",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
note = "See comment \cite{Arnason:2006:CRE}.",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Aug 2004",
}
@Article{Politzer:2004:NIE,
author = "Peter Politzer and Yuguang Ma",
title = "Noncovalent intermolecular energetics: {RDX} crystal",
journal = j-IJQC,
volume = "100",
number = "5",
pages = "733--739",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20237",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Aug 2004",
}
@Article{Salter:2004:ISS,
author = "E. A. Salter and A. Wierzbicki and T. Land",
title = "Ab initio studies of stepped {100} surfaces of {KDP}
crystals",
journal = j-IJQC,
volume = "100",
number = "5",
pages = "740--745",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20238",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Aug 2004",
}
@Article{Deng:2004:CES,
author = "Yuanjian Deng and Ming-Ju Huang",
title = "Capillary electrophoretic separation and theoretical
study of inclusion complexes of sulfobutyl ether $
\beta $-cyclodextrin with estrogens",
journal = j-IJQC,
volume = "100",
number = "5",
pages = "746--752",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20239",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Aug 2004",
}
@Article{DeSilva:2004:CSF,
author = "S. A. {De Silva} and M. L. Kasner and M. A. Whitener
and S. L. Pathirana",
title = "A computational study of a fluorescent photoinduced
electron transfer {(PET)} sensor for cations",
journal = j-IJQC,
volume = "100",
number = "5",
pages = "753--757",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20240",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Aug 2004",
}
@Article{Venkatraman:2004:SAS,
author = "Ramaiyer Venkatraman and Paresh Chandra Ray and Chan
Soo Choi",
title = "Self-assembly structure of the levulinic
acid--melamine lattice",
journal = j-IJQC,
volume = "100",
number = "5",
pages = "758--763",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20241",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Aug 2004",
}
@Article{Watts:2004:CCS,
author = "John D. Watts and Joseph S. Francisco",
title = "Coupled-cluster studies of {HOONO$^+$}: {Additional}
conformers of the {$^2$A$^\prime $ ON$^+$ OOH} complex
and a comparison of restricted and unrestricted
open-shell {Hartree--Fock} coupled-cluster results",
journal = j-IJQC,
volume = "100",
number = "5",
pages = "764--770",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20242",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Aug 2004",
}
@Article{Huang:2004:TAS,
author = "Ming-Ju Huang and Manyin Yi",
title = "Theoretical {AM1} studies of inclusion complexes of
{heptakis(2-O-hydroxypropyl)-$ \beta $-cyclodextrins}
with alkylated phenols",
journal = j-IJQC,
volume = "100",
number = "5",
pages = "771--778",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20243",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Aug 2004",
}
@Article{Ndip:2004:TSG,
author = "Edmund Moses N. Ndip and Manoj K. Shukla and Jerzy
Leszczynski and Richard L. Redington",
title = "Theoretical study of the ground-state gas-phase
unimolecular decomposition channels of propynoic acid",
journal = j-IJQC,
volume = "100",
number = "5",
pages = "779--787",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20244",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Aug 2004",
}
@Article{Benton:2004:CSE,
author = "Christopher W. Benton and David H. Magers",
title = "Conventional strain energy in the oxadiazetidines",
journal = j-IJQC,
volume = "100",
number = "5",
pages = "788--800",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20245",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Aug 2004",
}
@Article{Allen:2004:TSS,
author = "Reeshemah N. Allen and M. K. Shukla and Jerzy
Leszczynski",
title = "A theoretical study of the structure and properties of
uric acid: {A} potent antioxidant",
journal = j-IJQC,
volume = "100",
number = "5",
pages = "801--809",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20246",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 Sep 2004",
}
@Article{Yanov:2004:MMS,
author = "Ilya Yanov and Jerzy Leszczynski and E. Sulman and V.
Matveeva and N. Semagina",
title = "Modeling of the molecular structure and catalytic
activity of the new fullerene-based catalyst {($
\eta^2$-c$_{60}$)pd(PPh$_3$)$_2$}: {An} application in
the reaction of selective hydrogenation of acetylenic
alcohols",
journal = j-IJQC,
volume = "100",
number = "5",
pages = "810--817",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20247",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 Sep 2004",
}
@Article{Michalkova:2004:TSA,
author = "A. Michalkova and L. Gorb and O. A. Zhikol and J.
Leszczynski",
title = "Theoretical study of adsorption of methyl tert-butyl
ether on the substituted tetrahedral surface of
dickite",
journal = j-IJQC,
volume = "100",
number = "5",
pages = "818--831",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20248",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Aug 2004",
}
@Article{Ohrn:2004:I,
author = "N. Y. {\"O}hrn and J. R. Sabin",
title = "Introduction",
journal = j-IJQC,
volume = "100",
number = "6",
pages = "833--833",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20318",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:02 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 Sep 2004",
}
@Article{Bandrauk:2004:ALE,
author = "Andr{\'e} D. Bandrauk and Stephane Chelkowski and Hong
Shon Nguyen",
title = "Attosecond localization of electrons in molecules",
journal = j-IJQC,
volume = "100",
number = "6",
pages = "834--844",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20252",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Sep 2004",
}
@Article{Boettger:2004:INT,
author = "Jonathan C. Boettger",
title = "Impact of neglecting $p$-type spin--orbit coupling
during electronic structure calculations on solids",
journal = j-IJQC,
volume = "100",
number = "6",
pages = "845--850",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20147",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 Jul 2004",
}
@Article{Alexander:2004:SCH,
author = "S. A. Alexander and R. L. Coldwell",
title = "Spectroscopic constants of {H$_2$} using {Monte Carlo}
methods",
journal = j-IJQC,
volume = "100",
number = "6",
pages = "851--857",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20148",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
note = "See erratum \cite{Alexander:2005:ESC}.",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 Jul 2004",
}
@Article{Sahni:2004:SAN,
author = "Viraht Sahni and Marlina Slamet",
title = "State arbitrariness of the noninteracting fermion
model in quantal density functional theory",
journal = j-IJQC,
volume = "100",
number = "6",
pages = "858--866",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20149",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Aug 2004",
}
@Article{Nagao:2004:TSM,
author = "Hidemi Nagao",
title = "Theoretical studies on many-band effects in
superconductivity and magnetism",
journal = j-IJQC,
volume = "100",
number = "6",
pages = "867--876",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20168",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 Jul 2004",
}
@Article{March:2004:GSG,
author = "N. H. March",
title = "Ground-state geometry and electronic structure of
light atom clusters, especially {H} isotopes, {Li},
{B}, and {C}",
journal = j-IJQC,
volume = "100",
number = "6",
pages = "877--886",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20150",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Aug 2004",
}
@Article{Shoji:2004:TCB,
author = "M. Shoji and Y. Nishiyama and Y. Maruno and K. Koizumi
and Y. Kitagawa and S. Yamanaka and T. Kawakami and M.
Okumura and K. Yamaguchi",
title = "Theory of chemical bonds in metalloenzymes {I}:
{Analytical} and hybrid-{DFT} studies on oxo and
hydroxo diiron cores",
journal = j-IJQC,
volume = "100",
number = "6",
pages = "887--906",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20286",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 Aug 2004",
}
@Article{Kawakami:2004:TSM,
author = "Takashi Kawakami and Takeshi Taniguchi and Yasutaka
Kitagawa and Takuya Matsumoto and Yohsuke Kamada and
Toyonari Sugimoto and Mitsutaka Okumura and Kizashi
Yamaguchi",
title = "Theoretical studies on magnetic interaction in
one-dimensional spin chains of hydrogen atoms {(H$_n$)}
and copper bromide {(Cu$_n$Br$_m$)}",
journal = j-IJQC,
volume = "100",
number = "6",
pages = "907--917",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20288",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 Aug 2004",
}
@Article{Ito:2004:FNA,
author = "T. Ito and T. Yoshimoto and Y. Ohta and H. Kawabe and
H. Nagao and K. Nishikawa",
title = "Formulation and numerical approach to molecular
systems by the {Green} function method without
{Born--Oppenheimer} approximation {II}:
{Nucleus--electron} correlation",
journal = j-IJQC,
volume = "100",
number = "6",
pages = "918--926",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20206",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 Jul 2004",
}
@Article{Kitagawa:2004:TSE,
author = "Y. Kitagawa and S. Yamanaka and R. Takeda and M. Shoji
and K. Koizumi and Y. Nishiyama and Y. Maruno and T.
Kawakami and M. Okumura and K. Yamaguchi",
title = "Theoretical studies on effective exchange integrals
using spin correlation function analysis and magnetic
effective density functional {(MEDF)} method",
journal = j-IJQC,
volume = "100",
number = "6",
pages = "927--936",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20207",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 Jul 2004",
}
@Article{Nesbet:2004:EPI,
author = "R. K. Nesbet",
title = "The exclusion principle for interacting electrons:
{Kohn--Sham} versus {Thomas--Fermi}",
journal = j-IJQC,
volume = "100",
number = "6",
pages = "937--942",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20151",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 Jul 2004",
}
@Article{Koizumi:2004:ESM,
author = "K. Koizumi and M. Shoji and Y. Nishiyama and Y. Maruno
and Y. Kitagawa and K. Soda and S. Yamanaka and M.
Okumura and K. Yamaguchi",
title = "The electronic structure and magnetic property of
metal-oxo, porphyrin manganese-oxo, and $ \mu
$-oxo-bridged manganese porphyrin dimer",
journal = j-IJQC,
volume = "100",
number = "6",
pages = "943--956",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20152",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Jul 2004",
}
@Article{Pena:2004:IOP,
author = "J. J. Pe{\~n}a and J. Morales and E. Zamora-Gallardo
and J. Garc{\'\i}a-Ravelo",
title = "Isospectral orthogonal polynomials from the {Darboux}
transforms",
journal = j-IJQC,
volume = "100",
number = "6",
pages = "957--963",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20153",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 Jul 2004",
}
@Article{Utzat:2004:CSB,
author = "Karissa Utzat and Albeiro A. Restrepo and Robert K.
Bohn and H. Harvey Michels",
title = "Conformational studies of benzyl alcohol and benzyl
fluoride",
journal = j-IJQC,
volume = "100",
number = "6",
pages = "964--972",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20154",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Jul 2004",
}
@Article{Porter:2004:SOT,
author = "L. E. Porter",
title = "Studies of observed trends in values of {Bethe--Bloch}
parameters extracted from stopping power measurements",
journal = j-IJQC,
volume = "100",
number = "6",
pages = "973--980",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20155",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Jul 2004",
}
@Article{Tachibana:2004:SSS,
author = "Akitomo Tachibana",
title = "Spindle structure of the stress tensor of chemical
bond",
journal = j-IJQC,
volume = "100",
number = "6",
pages = "981--993",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20258",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Sep 2004",
}
@Article{Chun:2004:PBT,
author = "Paul W. Chun",
title = "{Planck--Benzinger} thermal work function in
biological systems",
journal = j-IJQC,
volume = "100",
number = "6",
pages = "994--1002",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20227",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Jul 2004",
}
@Article{Martin:2004:ASI,
author = "I. Mart{\'\i}n and E. Mayor and A. M. Velasco",
title = "Application of spectral intensities through a model
potential approach to the prediction of
photodissociation rate constants of {CFC} molecules in
the ionosphere",
journal = j-IJQC,
volume = "100",
number = "6",
pages = "1003--1013",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20208",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 Jul 2004",
}
@Article{Ritchie:2004:RET,
author = "Burke Ritchie and Charles A. Weatherford",
title = "Relativistic electron theory: {Is} spin a property of
the electron in vacuo or of the electromagnetic field
interaction",
journal = j-IJQC,
volume = "100",
number = "6",
pages = "1014--1018",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20250",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "9 Sep 2004",
}
@Article{Mallik:2004:ATH,
author = "Aditi Mallik and DeCarlos E. Taylor and Keith Runge
and James W. Dufty",
title = "Application of transfer {Hamiltonian} quantum
mechanics to multi-scale modeling",
journal = j-IJQC,
volume = "100",
number = "6",
pages = "1019--1025",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20296",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Aug 2004",
}
@Article{Paulus:2004:WFB,
author = "Beate Paulus",
title = "Wave-function-based ab initio correlation treatment
for the buckminsterfullerene {C$_{60}$}",
journal = j-IJQC,
volume = "100",
number = "6",
pages = "1026--1032",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20156",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 Jul 2004",
}
@Article{Kawamura:2004:FPM,
author = "Minaru Kawamura and Ryuichi Sawae and Takashi Kumaya
and Kenichi Takarabe and Yoshinori Manmoto and Toshio
Sakata",
title = "Fast preparation method of effective pure states for
{NMR}-quantum computer with controlled-not gates",
journal = j-IJQC,
volume = "100",
number = "6",
pages = "1033--1037",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20297",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Aug 2004",
}
@Article{Wallace:2004:NMF,
author = "Ron Wallace",
title = "Neural membrane field effects in a cytoskeleton
corral: {Microdomain} regulation of impulse
propagation",
journal = j-IJQC,
volume = "100",
number = "6",
pages = "1038--1046",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20257",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Aug 2004",
}
@Article{Toulouse:2004:SRE,
author = "Julien Toulouse and Andreas Savin and Heinz-J{\"u}rgen
Flad",
title = "Short-range exchange-correlation energy of a uniform
electron gas with modified electron--electron
interaction",
journal = j-IJQC,
volume = "100",
number = "6",
pages = "1047--1056",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20259",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 Sep 2004",
}
@Article{Garashchuk:2004:ACS,
author = "Sophya Garashchuk and Vitaly A. Rassolov",
title = "Applicability criterion for semiclassical {Bohmian}
dynamics",
journal = j-IJQC,
volume = "100",
number = "6",
pages = "1057--1064",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20169",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Aug 2004",
}
@Article{Dunn:2004:AGG,
author = "Meghan E. Dunn and Emma K. Pokon and George C.
Shields",
title = "The ability of the {Gaussian-2}, {Gaussian-3},
{Complete Basis Set--QB3}, and {Complete Basis
Set--APNO} model chemistries to model the geometries of
small water clusters",
journal = j-IJQC,
volume = "100",
number = "6",
pages = "1065--1070",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20251",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Sep 2004",
}
@Article{Tieleman:2004:CSV,
author = "D. Peter Tieleman and Kindal M. Robertson and Justin
L. Maccallum and Luca Monticelli",
title = "Computer simulations of voltage-gated potassium
channel {KvAP}",
journal = j-IJQC,
volume = "100",
number = "6",
pages = "1071--1078",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20319",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 Sep 2004",
}
@Article{Paikeday:2004:CAE,
author = "Joseph M. Paikeday and Brad T. Ashley",
title = "Critical angle and energy of {DCS} surface for
$e$-argon scattering",
journal = j-IJQC,
volume = "100",
number = "6",
pages = "1079--1085",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20255",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 Sep 2004",
}
@Article{Harris:2004:NMO,
author = "Frank E. Harris and Alexei M. Frolov and Vedene H.
{Smith, Jr.}",
title = "New methods for old {Coulomb} few-body problems",
journal = j-IJQC,
volume = "100",
number = "6",
pages = "1086--1091",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20170",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 Jul 2004",
}
@Article{Squire:2004:FSC,
author = "Richard H. Squire and Norman H. March",
title = "Fulleride superconductivity compared and contrasted
with {RVB} theory of high {T$_c$} cuprates",
journal = j-IJQC,
volume = "100",
number = "6",
pages = "1092--1103",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20171",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Jul 2004",
}
@Article{Voloshina:2004:DAC,
author = "Elena Voloshina and Gerhard Raabe and Michael
Estermeier and Bert Steffan and J{\"o}rg Fleischhauer",
title = "Determination of the absolute configuration of
calliactine by quantum chemical calculations",
journal = j-IJQC,
volume = "100",
number = "6",
pages = "1104--1113",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20298",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Aug 2004",
}
@Article{King:2004:SRS,
author = "James W. King and Stephen P. Molnar",
title = "A study of ring-substituent influence on
pharmacological activity in a series of
phenethylamine-type psychedelics",
journal = j-IJQC,
volume = "100",
number = "6",
pages = "1114--1121",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20256",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Sep 2004",
}
@Article{Winkler:2004:EIW,
author = "Peter Winkler",
title = "Electron interaction in weakly confining quantum dot
potentials",
journal = j-IJQC,
volume = "100",
number = "6",
pages = "1122--1130",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20249",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Sep 2004",
}
@Article{Ortiz:2004:BOD,
author = "J. V. Ortiz",
title = "{Brueckner} orbitals, {Dyson} orbitals, and
correlation potentials",
journal = j-IJQC,
volume = "100",
number = "6",
pages = "1131--1135",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20204",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 Jul 2004",
}
@Article{Truhlar:2004:EAV,
author = "Donald G. Truhlar and Jiali Gao and Mireia
Garcia-Viloca and Cristobal Alhambra and Jose Corchado
and Maria Luz Sanchez and Tina D. Poulsen",
title = "Ensemble-averaged variational transition state theory
with optimized multidimensional tunneling for enzyme
kinetics and other condensed-phase reactions",
journal = j-IJQC,
volume = "100",
number = "6",
pages = "1136--1152",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20205",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Aug 2004",
}
@Article{Burghardt:2004:QHM,
author = "Irene Burghardt and Klaus B. M{\o}ller and G{\'e}rard
Parlant and Lorenz S. Cederbaum and Eric R. Bittner",
title = "Quantum hydrodynamics: {Mixed} states, dissipation,
and a new hybrid quantum-classical approach",
journal = j-IJQC,
volume = "100",
number = "6",
pages = "1153--1162",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20253",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 Aug 2004",
}
@Article{Delaney:2004:QET,
author = "P. Delaney and J. C. Greer",
title = "Quantum electronic transport in a configuration
interaction basis",
journal = j-IJQC,
volume = "100",
number = "6",
pages = "1163--1169",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20287",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Aug 2004",
}
@Article{Boudreaux:2004:MQS,
author = "E. A. Boudreaux and E. Baxter",
title = "More {QR-SCMEH-MO} calculations on group {VIB}
transition metal molecules, {M$_2$} ({M} = {Cr}, {Mo},
{W}, {Sg}): {Valence} and valence-core effects",
journal = j-IJQC,
volume = "100",
number = "6",
pages = "1170--1178",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20254",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
note = "See erratum \cite{Boudreaux:2005:EBB}.",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Sep 2004",
}
@Article{Yamanaka:2004:MMS,
author = "Shusuke Yamanaka and Daisuke Yamaki and Ryo Takeda and
Hidemi Nagao and Kizashi Yamaguchi",
title = "{$J$}-model for magnetism and superconductivity of
triangular, kagome, and related spin lattice systems",
journal = j-IJQC,
volume = "100",
number = "6",
pages = "1179--1196",
month = "????",
year = "2004",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20299",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 08:43:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Aug 2004",
}
@Article{Chen:2005:GFE,
author = "Xin Chen and M. Thachuk",
title = "Ground and first-excited global potential energy
surfaces of the {H$_2$O$^+$He} complex: {Predictions}
of ion mobilities",
journal = j-IJQC,
volume = "101",
number = "1",
pages = "1--7",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20199",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:45 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Aug 2004",
}
@Article{Carbo-Dorca:2005:FQS,
author = "Ramon Carb{\'o}-Dorca and Xavier Giron{\'e}s",
title = "Foundation of quantum similarity measures and their
relationship to {QSPR}: {Density} function structure,
approximations, and application examples",
journal = j-IJQC,
volume = "101",
number = "1",
pages = "8--20",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20191",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Aug 2004",
}
@Article{Qi:2005:CEF,
author = "Yue-Ying Qi and Xue-Shen Liu and Pei-Zhu Ding",
title = "Continuum eigen-functions of {$1$-D} time-independent
{Schr{\"o}dinger} equation solved by symplectic
algorithm",
journal = j-IJQC,
volume = "101",
number = "1",
pages = "21--26",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20212",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Aug 2004",
}
@Article{Mukhopadhyay:2005:CSM,
author = "S. Mukhopadhyay and K. Bhattacharyya",
title = "Confined systems and the modified virial theorem from
semiclassical considerations",
journal = j-IJQC,
volume = "101",
number = "1",
pages = "27--32",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20220",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Sep 2004",
}
@Article{Qiao:2005:TSO,
author = "Qing-An Qiao and Zheng-Ting Cai and Da-Cheng Feng and
Yuan-Sheng Jiang",
title = "Theoretical study of one-carbon unit transfer between
methyl-{AICA} and
{N$^1$}-methyl-{N$^1$}-acryloyl-formamide",
journal = j-IJQC,
volume = "101",
number = "1",
pages = "33--39",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20201",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 Oct 2004",
}
@Article{Freeman:2005:CSS,
author = "Fillmore Freeman and Nina Asgari and Behrooz Entezam
and Faranak Gomarooni and Jolene Mac and Monet H.
Nguyen and Nhu N. T. Nguyen and Thao P. Nguyen and Ngoc
B. Pham and Perveen Sultana and Timothy S. Welch and
Bagrat A. Shainyan",
title = "Computational study of sulfoxides of thiacyclohexane,
4-silathiacyclohexane, 4-fluoro-4-silathiacyclohexane,
and 4,4-difluoro-4-silathiacyclohexane: {Relative}
energies of conformations and sulfinyl oxygen
stabilized pentacoordinate silicon in boat and twist
structures",
journal = j-IJQC,
volume = "101",
number = "1",
pages = "40--54",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20176",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
note = "See erratum \cite{Freeman:2005:ECS}.",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "9 Aug 2004",
}
@Article{Jeon:2005:SIN,
author = "In-Sun Jeon and Doo-Sik Ahn and Sung-Woo Park and
Sungyul Lee and Bongsoo Kim",
title = "Structures and isomerization of neutral and zwitterion
serine--water clusters: {Computational} study",
journal = j-IJQC,
volume = "101",
number = "1",
pages = "55--66",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20269",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Sep 2004",
}
@Article{Chaudhari:2005:DFTa,
author = "Ajay Chaudhari and Prabhat K. Sahu and Shyi-Long Lee",
title = "Density functional theory study of formaldehyde
oligomers",
journal = j-IJQC,
volume = "101",
number = "1",
pages = "67--72",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20190",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Aug 2004",
}
@Article{Buck:2005:QCS,
author = "Henk Buck",
title = "Quantum chemical study of alternating {N\slash B} and
{N\slash C} $ \pi $ bonds in (un)charged even-membered
4 n and 4 n +2 cyclic systems and their related open
systems",
journal = j-IJQC,
volume = "101",
number = "1",
pages = "73--83",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20193",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 Oct 2004",
}
@Article{Korek:2005:ETM,
author = "M. Korek and G. Younes",
title = "Electronic transition moment with spin-orbit coupling
of the molecular ion {KRb$^+$}",
journal = j-IJQC,
volume = "101",
number = "1",
pages = "84--89",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20194",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Aug 2004",
}
@Article{Ivanova:2005:ISR,
author = "Nina M. Ivanova",
title = "Ab initio study of reactions of
1-halogen-3-methoxy-1-propynes with {Grignard}
reagent",
journal = j-IJQC,
volume = "101",
number = "1",
pages = "90--96",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20195",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 Oct 2004",
}
@Article{Chaudhari:2005:HBI,
author = "Ajay Chaudhari and Prabhat K. Sahu and Shyi-Long Lee",
title = "Hydrogen bonding interaction in sarcosine--water
complex using ab initio and {DFT} method",
journal = j-IJQC,
volume = "101",
number = "1",
pages = "97--103",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20196",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Aug 2004",
}
@Article{Zhu:2005:TII,
author = "Hua-Jie Zhu and Yi Ren and Jie Ren and San-Yan Chu",
title = "Theoretical investigation of ion pair {S$_N$} 2
reactions of alkali isothiocyanates with alkyl halides.
{Part} 1. {Reaction} of lithium isothiocyanate and
methyl fluoride with inversion mechanism",
journal = j-IJQC,
volume = "101",
number = "1",
pages = "104--112",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20213",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 Oct 2004",
}
@Article{Zhao:2005:TSS,
author = "Hongmei Zhao and Kun Liu and Siyu Ma and Zonghe Li",
title = "Theoretical study of stabling function of the {NO} to
the {(CH$_3$)$_3$ CO $ \cdot $} radical",
journal = j-IJQC,
volume = "101",
number = "1",
pages = "113--117",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20218",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Aug 2004",
}
@Article{Freeman:2005:ECS,
author = "Fillmore Freeman and Nina Asgari and Behrooz Entezam
and Faranak Gomarooni and Jolene Mac and Monet H.
Nguyen and Nhu N. T. Nguyen and Thao P. Nguyen and Ngoc
B. Pham and Perveen Sultana and Timothy S. Welch and
Bagrat A. Shainyan",
title = "Erratum: {Computational study of sulfoxides of
thiacyclohexane, 4-silathiacyclohexane,
4-fluoro-4-silathiacyclohexane, and
4,4-difluoro-4-silathiacyclohexane: Relative energies
of conformations and sulfinyl oxygen stabilized
pentacoordinate silicon in boat and twist structures,
International Journal of Quantum Chemistry (2005)}",
journal = j-IJQC,
volume = "101",
number = "1",
pages = "118--118",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20354",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
note = "See \cite{Freeman:2005:CSS}.",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Sep 2004",
}
@Article{Mandal:2005:CCP,
author = "Bholanath Mandal and Manas Banerjee and Asok K.
Mukherjee",
title = "Construction of characteristic polynomial of
reciprocal graphs from the number of pendant vertices",
journal = j-IJQC,
volume = "101",
number = "2",
pages = "119--126",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20266",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:45 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 Sep 2004",
}
@Article{Azevedo:2005:IEF,
author = "S{\'e}rgio Azevedo",
title = "Influence of the electric field on a particle in a
space with a disclination",
journal = j-IJQC,
volume = "101",
number = "2",
pages = "127--130",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20263",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 Sep 2004",
}
@Article{Banacky:2005:NSI,
author = "Pavol Ba{\v{n}}ack{\'y}",
title = "Nonadiabatic sudden increase of the cooperative
kinetic effect at lattice energy
{stabilization---Microscopic} mechanism of
superconducting state transition: {Model} study of
{MgB$_2$}",
journal = j-IJQC,
volume = "101",
number = "2",
pages = "131--152",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20219",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Sep 2004",
}
@Article{Zhao:2005:NPD,
author = "Mei-Yu Zhao and Qing-Tian Meng and Ting-Xian Xie and
Ke-Li Han and Guo-Zhong He",
title = "Nonadiabatic photodissociation dynamics",
journal = j-IJQC,
volume = "101",
number = "2",
pages = "153--159",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20221",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Sep 2004",
}
@Article{Xu:2005:TSS,
author = "Xiufang Xu and Yumei Xing and Xia Yang and Guichang
Wang and Zunsheng Cai and Zhenfeng Shang and Yinming
Pan and Xuezhuang Zhao",
title = "Theoretical study of structure and stability of
fullerene derivative: {C$_{50}$O}",
journal = j-IJQC,
volume = "101",
number = "2",
pages = "160--168",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20265",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Oct 2004",
}
@Article{Gou:2005:WBT,
author = "Bingcong Gou and Fei Wang",
title = "Weakly bound triatomic $^4${He$_2^3$He} and
$^3${He$_2^4$He} molecules",
journal = j-IJQC,
volume = "101",
number = "2",
pages = "169--173",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20202",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Oct 2004",
}
@Article{Lu:2005:AAM,
author = "Daoming Lu and Liping Lu and Jialun Ping",
title = "Application of algebraic method to the high overtones
of {C$_6$H$_6$} and {C$_6$D$_6$}",
journal = j-IJQC,
volume = "101",
number = "2",
pages = "174--185",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20214",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 Sep 2004",
}
@Article{Bende:2005:TSH,
author = "A. Bende and {\'A}. Vib{\'o}k and G. J. Hal{\'a}sz and
S. Suhai",
title = "Theoretical study of hydrogen bonds between acetylene
and selected proton donor systems",
journal = j-IJQC,
volume = "101",
number = "2",
pages = "186--200",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20216",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Sep 2004",
}
@Article{Roeggen:2005:IPX,
author = "I. R{\o}eggen and L. Veseth",
title = "Interatomic potential for the {X\,$^1 \Sigma $} state
of {Be$_2$}, revisited",
journal = j-IJQC,
volume = "101",
number = "2",
pages = "201--210",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20222",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 Sep 2004",
}
@Article{Ji:2005:RTS,
author = "Yanju Ji and Yueyuan Xia and Mingwen Zhao and Feng Li
and Boda Huang",
title = "Reactions of {$ \cdot $OH} with thymine studied using
density functional theory",
journal = j-IJQC,
volume = "101",
number = "2",
pages = "211--218",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20293",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 Sep 2004",
}
@Article{Li:2005:SSB,
author = "Qianshu Li and Yi Zhao and Wenguo Xu and Nan Li",
title = "Structure and stability of {B$_8$} clusters",
journal = j-IJQC,
volume = "101",
number = "2",
pages = "219--229",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20290",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 Sep 2004",
}
@Article{Apra:2005:ESB,
author = "Edoardo Apr{\`a} and Emily A. Carter and Alessandro
Fortunelli",
title = "Erratum: {Separability} between valence and conduction
bands in transition metal clusters",
journal = j-IJQC,
volume = "101",
number = "2",
pages = "230--230",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20355",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
note = "See \cite{Apra:2004:SBV}.",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Oct 2004",
}
@Article{Sen:2005:FOC,
author = "K. D. Sen and F. Javier Luque",
title = "First-order correlation-kinetic contribution to
{Kohn--Sham} exchange charge density function in atoms,
using quantal density functional theory approach",
journal = j-IJQC,
volume = "101",
number = "3",
pages = "231--238",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20262",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:45 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Oct 2004",
}
@Article{Pearson:2005:SCS,
author = "Ralph G. Pearson",
title = "Self-consistent shielding in atoms and molecules",
journal = j-IJQC,
volume = "101",
number = "3",
pages = "239--245",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20267",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Oct 2004",
}
@Article{Ruiz:2005:HMMa,
author = "Mar{\'\i}a Bel{\'e}n Ruiz",
title = "{Hylleraas} method for many-electron atoms. {I}. {The
Hamiltonian}",
journal = j-IJQC,
volume = "101",
number = "3",
pages = "246--260",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20197",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 Sep 2004",
}
@Article{Ruiz:2005:HMMb,
author = "Mar{\'\i}a Bel{\'e}n Ruiz",
title = "{Hylleraas} method for many-electron atoms. {II}.
{Integrals} over wave functions with one
interelectronic coordinate",
journal = j-IJQC,
volume = "101",
number = "3",
pages = "261--273",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20198",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 Sep 2004",
}
@Article{Gineityte:2005:BDP,
author = "V. Gineityte",
title = "Block-diagonalization problem for the common
{H{\"u}ckel-type Hamiltonian} matrix of alternant
hydrocarbons and its nonperturbative solution",
journal = j-IJQC,
volume = "101",
number = "3",
pages = "274--282",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20215",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Oct 2004",
}
@Article{Liebman:2005:WAA,
author = "Joel F. Liebman and Zelek S. Herman",
title = "Where are the angles? {Angular} dependence (and
independence) of orbitals and functions",
journal = j-IJQC,
volume = "101",
number = "3",
pages = "283--286",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20273",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Oct 2004",
}
@Article{Szabados:2005:SDF,
author = "{\'A}gnes Szabados and P{\'e}ter R. Surj{\'a}n",
title = "Size dependence of {Feenberg} scaling",
journal = j-IJQC,
volume = "101",
number = "3",
pages = "287--290",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20274",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Oct 2004",
}
@Article{Chenaghlou:2005:SAR,
author = "A. Chenaghlou and H. Fakhri",
title = "Supersymmetry approaches to the radial bound states of
the hydrogen-like atoms",
journal = j-IJQC,
volume = "101",
number = "3",
pages = "291--304",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20276",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Oct 2004",
}
@Article{Yan:2005:TPC,
author = "Shihai Yan and Yuxiang Bu and Lixiang Sun",
title = "Theoretical prediction of the contact distance
dependence of the electron transfer reactivity of the
{ClO\slash ClO$^-$} coupling system",
journal = j-IJQC,
volume = "101",
number = "3",
pages = "305--319",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20268",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Sep 2004",
}
@Article{Eskandari:2005:CGS,
author = "M. R. Eskandari and B. Rezaie",
title = "Calculation of the ground-state energy and studies of
other properties of exotic helium atoms with the use of
boundary conditions of wave function",
journal = j-IJQC,
volume = "101",
number = "3",
pages = "320--324",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20264",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Oct 2004",
}
@Article{Pitarch-Ruiz:2005:LOS,
author = "J. Pitarch-Ruiz and S. Evangelisti and D. Maynau",
title = "Local orbitals for the study of the $ \pi $ $
\rightarrow $ $ \pi $ * excitation in polyenes",
journal = j-IJQC,
volume = "101",
number = "3",
pages = "325--333",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20217",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Oct 2004",
}
@Article{Wang:2005:GES,
author = "J. P. Wang and C. J. Niu and Z. J. Wu",
title = "Geometries and electronic structures of {W$_4$} and
{W} clusters",
journal = j-IJQC,
volume = "101",
number = "3",
pages = "334--339",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20277",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Oct 2004",
}
@Article{Du:2005:TSC,
author = "Dongmei Du and Aiping Fu and Zhengyu Zhou",
title = "Theoretical study of chiral discrimination in the
hydrogen bonding complexes of the hydrazine dimer",
journal = j-IJQC,
volume = "101",
number = "3",
pages = "340--347",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20280",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Oct 2004",
}
@Article{Nalewajski:2005:EII,
author = "Roman F. Nalewajski and El{\.z}bieta Broniatowska",
title = "Entropy\slash information indices of the
``stockholder'' atoms-in-molecules",
journal = j-IJQC,
volume = "101",
number = "4",
pages = "349--362",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20271",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:46 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Dec 2004",
}
@Article{Moncrieff:2005:CLD,
author = "D. Moncrieff and S. Wilson",
title = "Computational linear dependence in molecular
electronic structure calculations using universal basis
sets",
journal = j-IJQC,
volume = "101",
number = "4",
pages = "363--371",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20275",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Nov 2004",
}
@Article{Schreckenbach:2005:DFC,
author = "Georg Schreckenbach",
title = "Density functional calculations of {$^{19}$F} and
{$^{235}$U} {NMR} chemical shifts in uranium {(VI)}
chloride fluorides {UF$_{6 - n}$Cl$_n$}: {Influence} of
the relativistic approximation and role of the
exchange-correlation functional",
journal = j-IJQC,
volume = "101",
number = "4",
pages = "372--380",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20350",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 Nov 2004",
}
@Article{Qu:2005:TSE,
author = "Yuhui Qu and Xiufang Bian and Hongwei Tang and
Pengchao Si",
title = "Theoretical study of energies, structures, and
vibrational spectra of the carbonic acid--hydroperoxy
radical complexes",
journal = j-IJQC,
volume = "101",
number = "4",
pages = "381--388",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20281",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 Nov 2004",
}
@Article{Buck:2005:CMH,
author = "Henk Buck",
title = "Charge at the migrating hydrogen in the transition
state of hydride transfer reactions from {CH} groups to
hydride acceptors. {Dynamics} of the redox-couple
{NADH-NAD$^+$}",
journal = j-IJQC,
volume = "101",
number = "4",
pages = "389--395",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20282",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 Nov 2004",
}
@Article{Amero:2005:ESN,
author = "Jos{\'e} M. Amero and Gabriel J. V{\'a}zquez",
title = "Electronic structure of {NH$^+$}: {An} ab initio
study",
journal = j-IJQC,
volume = "101",
number = "4",
pages = "396--410",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20377",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Dec 2004",
}
@Article{Bohm:2005:SFO,
author = "Michael C. B{\"o}hm and Joachim Schulte",
title = "Superconducting first-order pairing:
{Finite}-temperature simulations",
journal = j-IJQC,
volume = "101",
number = "4",
pages = "411--449",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20223",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Oct 2004",
}
@Article{Panin:2005:EGT,
author = "L. E. Panin and V. G. Kunitsyn and F. V. Tusikov",
title = "Effect of glucocorticoids and their complexes with
apolipoprotein {A-I} on the secondary structure of
eukaryotic {DNA}",
journal = j-IJQC,
volume = "101",
number = "4",
pages = "450--467",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20200",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 Nov 2004",
}
@Article{Kohn:2005:HKT,
author = "Walter Kohn and Andreas Savin and Carsten A. Ullrich",
title = "{Hohenberg--Kohn} theory including spin magnetism and
magnetic fields",
journal = j-IJQC,
volume = "101",
number = "5",
pages = "20--21",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20303",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Dec 2004",
}
@Article{Geerlings:2005:PXI,
author = "P. Geerlings and F. {De Proft} and C. {Van Alsenoy}",
title = "Preface: {X International Conference} on the
{Applications} of {Density Functional Theory} in
{Chemistry} and {Physics} 7--12 {September} 2003,
{Brussels}, {Belgium}",
journal = j-IJQC,
volume = "101",
number = "5",
pages = "469--471",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20301",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:46 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Sep 2004",
}
@Article{Anonymous:2005:LPa,
author = "Anonymous",
title = "List of participants",
journal = j-IJQC,
volume = "101",
number = "5",
pages = "472--492",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20302",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Sep 2004",
}
@Article{March:2005:NGI,
author = "N. H. March",
title = "Next generation of ab initio energy density
functionals: {Thoughts} and facts from solvable
models",
journal = j-IJQC,
volume = "101",
number = "5",
pages = "494--505",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20304",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Oct 2004",
}
@Article{Csonka:2005:EOM,
author = "G{\'a}bor I. Csonka and Adrienn Ruzsinszky and Jianmin
Tao and John P. Perdew",
title = "Energies of organic molecules and atoms in density
functional theory",
journal = j-IJQC,
volume = "101",
number = "5",
pages = "506--511",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20305",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Oct 2004",
}
@Article{Dahlen:2005:VEF,
author = "Nils Erik Dahlen and Robert {Van Leeuwen} and Ulf {Von
Barth}",
title = "Variational energy functionals of the {Green} function
tested on molecules",
journal = j-IJQC,
volume = "101",
number = "5",
pages = "512--519",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20306",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Oct 2004",
}
@Article{Ayers:2005:PPC,
author = "Paul W. Ayers and James S. M. Anderson and Libero J.
Bartolotti",
title = "Perturbative perspectives on the chemical reaction
prediction problem",
journal = j-IJQC,
volume = "101",
number = "5",
pages = "520--534",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20307",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Oct 2004",
}
@Article{Yang:2005:DSP,
author = "M. Yang and P. Senet and C. {Van Alsenoy}",
title = "{DFT} study of polarizabilities and dipole moments of
water clusters",
journal = j-IJQC,
volume = "101",
number = "5",
pages = "535--542",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20308",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Oct 2004",
}
@Article{Dulak:2005:BSE,
author = "Marcin Dulak and Tomasz A. Wesolowski",
title = "The basis set effect on the results of the
minimization of the total energy bifunctional {$ E =
[\rho_A, \rho_B] $}",
journal = j-IJQC,
volume = "101",
number = "5",
pages = "543--549",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20309",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Oct 2004",
}
@Article{Blaha:2005:EFG,
author = "P. Blaha and K. Schwarz and P. Nov{\'a}k",
title = "Electric field gradients in cuprates: {Does LDA+U}
give the correct charge distribution?",
journal = j-IJQC,
volume = "101",
number = "5",
pages = "550--556",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20310",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Oct 2004",
}
@Article{Ernzerhof:2005:DFM,
author = "Matthias Ernzerhof and Min Zhuang",
title = "A density functional method for the calculation of the
zero-voltage conductance of molecular electronic
devices",
journal = j-IJQC,
volume = "101",
number = "5",
pages = "557--563",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20311",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Oct 2004",
}
@Article{Gebauer:2005:ETD,
author = "Ralph Gebauer and Roberto Car",
title = "Electron transport with dissipation: {A} quantum
kinetic approach",
journal = j-IJQC,
volume = "101",
number = "5",
pages = "564--571",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20312",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 Nov 2004",
}
@Article{Banerjee:2005:GOI,
author = "Arup Banerjee and Jochen Autschbach and Tom Ziegler",
title = "A gauge-origin independent expression for the {Verdet}
constant within the time-dependent density functional
theory",
journal = j-IJQC,
volume = "101",
number = "5",
pages = "572--578",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20313",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Oct 2004",
}
@Article{Dobson:2005:SCF,
author = "John F. Dobson and Jun Wang and Bradley P. Dinte and
Keith McLennan and Hung M. Le",
title = "Soft cohesive forces",
journal = j-IJQC,
volume = "101",
number = "5",
pages = "579--598",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20314",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Oct 2004",
}
@Article{Langreth:2005:VWD,
author = "D. C. Langreth and M. Dion and H. Rydberg and E.
Schr{\"o}der and P. Hyldgaard and B. I. Lundqvist",
title = "{Van der Waals} density functional theory with
applications",
journal = j-IJQC,
volume = "101",
number = "5",
pages = "599--610",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20315",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Oct 2004",
}
@Article{Coppens:2005:DCL,
author = "Philip Coppens and Irina V. Novozhilova",
title = "{DFT} calculations of light-induced excited states and
comparison with time-resolved crystallographic
results",
journal = j-IJQC,
volume = "101",
number = "5",
pages = "611--623",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20316",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Oct 2004",
}
@Article{Lecomte:2005:FEE,
author = "C. Lecomte and B. Guillot and C. Jelsch and A.
Podjarny",
title = "Frontier example in experimental charge density
research: {Experimental} electrostatics of proteins",
journal = j-IJQC,
volume = "101",
number = "5",
pages = "624--634",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20317",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Oct 2004",
}
@Article{Niquet:2005:AAD,
author = "Y. M. Niquet and M. Fuchs and X. Gonze",
title = "Avoiding asymptotic divergence of the potential from
orbital- and energy-dependent exchange-correlation
functionals",
journal = j-IJQC,
volume = "101",
number = "6",
pages = "635--644",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20320",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:46 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Oct 2004",
}
@Article{Fiolhais:2005:SES,
author = "Carlos Fiolhais and L. M. Almeida",
title = "Surface energies of simple metals from slabs:
{Comparison} of exchange-correlation density
functionals",
journal = j-IJQC,
volume = "101",
number = "6",
pages = "645--650",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20321",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Nov 2004",
}
@Article{Howard:2005:FPD,
author = "I. A. Howard and N. H. March",
title = "Fermion particle density equations in relation to
relativistic density functional theory",
journal = j-IJQC,
volume = "101",
number = "6",
pages = "651--657",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20322",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 Nov 2004",
}
@Article{Takeda:2005:FON,
author = "Ryo Takeda and Shusuke Yamanaka and Kizashi
Yamaguchi",
title = "Fractional occupation number approaches for {CAS}
(2,2) systems based on second-order density",
journal = j-IJQC,
volume = "101",
number = "6",
pages = "658--665",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20323",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Nov 2004",
}
@Article{Umari:2005:DFT,
author = "P. Umari and Alfredo Pasquarello",
title = "Density functional theory with finite electric field",
journal = j-IJQC,
volume = "101",
number = "6",
pages = "666--670",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20324",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Nov 2004",
}
@Article{Sulpizi:2005:OPM,
author = "M. Sulpizi and U. F. R{\"o}hrig and J. Hutter and U.
Rothlisberger",
title = "Optical properties of molecules in solution via hybrid
{TDDFT\slash MM} simulations",
journal = j-IJQC,
volume = "101",
number = "6",
pages = "671--682",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20325",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Nov 2004",
}
@Article{Beck:2005:EPP,
author = "M. E. Beck",
title = "Estimation of physiologically perceived color from
{TDDFT}-derived excitation spectra",
journal = j-IJQC,
volume = "101",
number = "6",
pages = "683--689",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20326",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Oct 2004",
}
@Article{Chattaraj:2005:DSS,
author = "P. K. Chattaraj and U. Sarkar and R. Parthasarathi and
V. Subramanian",
title = "{DFT} study of some aliphatic amines using generalized
philicity concept",
journal = j-IJQC,
volume = "101",
number = "6",
pages = "690--702",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20334",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 Nov 2004",
}
@Article{Ordon:2005:DED,
author = "Piotr Ordon and Ludwik Komorowski",
title = "{DFT} energy derivatives and their renormalization in
molecular vibrations",
journal = j-IJQC,
volume = "101",
number = "6",
pages = "703--713",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20327",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 Nov 2004",
}
@Article{Korchowiec:2005:RCT,
author = "Jacek Korchowiec",
title = "Role of charge-transfer effects in regioselectivity",
journal = j-IJQC,
volume = "101",
number = "6",
pages = "714--721",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20328",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 Nov 2004",
}
@Article{Geerlings:2005:DFT,
author = "P. Geerlings and G. Boon and C. {Van Alsenoy} and F.
{De Proft}",
title = "Density functional theory and quantum similarity",
journal = j-IJQC,
volume = "101",
number = "6",
pages = "722--732",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20329",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Oct 2004",
}
@Article{Site:2005:MMP,
author = "Luigi Delle Site and Kurt Kremer",
title = "Multiscale modeling of polymers on a surface: {From}
ab initio density functional calculations of molecular
adsorption to large-scale properties",
journal = j-IJQC,
volume = "101",
number = "6",
pages = "733--739",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20330",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Nov 2004",
}
@Article{Fernandez:2005:TSB,
author = "E. M. Fern{\'a}ndez and J. M. Soler and I. L.
Garz{\'o}n and L. C. Balb{\'a}s",
title = "Trends in the structure and bonding of neutral and
charged noble metal clusters",
journal = j-IJQC,
volume = "101",
number = "6",
pages = "740--745",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20331",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Oct 2004",
}
@Article{Toman:2005:OPS,
author = "Petr Toman and Stanislav Ne{\v{s}}p{\ocirc{u}}rek and
Jae Won Jang and Cheol Eui Lee",
title = "Oligo[methyl(phenyl)silane] ion--radical conformations
calculated by the {B3LYP} method",
journal = j-IJQC,
volume = "101",
number = "6",
pages = "746--752",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20332",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 Oct 2004",
}
@Article{Daul:2005:DSM,
author = "Claude Daul and C{\'e}drick Rauzy and Silvio Decurtins
and Patrick Franz and Andreas Hauser",
title = "{DFT} study of mixed-valent {Mn(II\slash III)}
hexacyanide clusters",
journal = j-IJQC,
volume = "101",
number = "6",
pages = "753--760",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20333",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 Nov 2004",
}
@Article{VanSpeybroeck:2005:SRD,
author = "V. {Van Speybroeck} and E. Pauwels and F. Stevens and
F. Callens and M. Waroquier",
title = "Study of radical defects in crystalline lattices from
first-principles molecular dynamics simulations",
journal = j-IJQC,
volume = "101",
number = "6",
pages = "761--769",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20335",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Nov 2004",
}
@Article{Rodriguez-Hernandez:2005:TSP,
author = "P. Rodr{\'\i}guez-Hern{\'a}ndez and A. Mu{\~n}oz",
title = "Theoretical study of the pressure-induced structural
phase transition of {ScSb} and {YSb}",
journal = j-IJQC,
volume = "101",
number = "6",
pages = "770--773",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20336",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 Oct 2004",
}
@Article{Shigeta:2005:OEP,
author = "Yasuteru Shigeta",
title = "Optimized effective potential method at finite
temperature: {An} application to superconductivity",
journal = j-IJQC,
volume = "101",
number = "6",
pages = "774--782",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20337",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Nov 2004",
}
@Article{Orgaz:2005:BPN,
author = "Emilio Orgaz and Andrea Aburto",
title = "Bonding properties of the new zintl-phase hydrides",
journal = j-IJQC,
volume = "101",
number = "6",
pages = "783--792",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20338",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Nov 2004",
}
@Article{Rignanese:2005:TOS,
author = "G.-M. Rignanese and X. Rocquefelte and X. Gonze and
Alfredo Pasquarello",
title = "Titanium oxides and silicates as high-$ \kappa $
dielectrics: {A} first-principles investigation",
journal = j-IJQC,
volume = "101",
number = "6",
pages = "793--801",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20339",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
note = "See erratum \cite{Rignanese:2005:ETO}.",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Nov 2004",
}
@Article{Vieito:2005:MIC,
author = "I. Vieito and M. Iglesias and J. M. Garc{\'\i}a-Lastra
and J. A. Aramburu and M. Moreno",
title = "Molecular impurities in crystals: {(ReO$_4$)$^{2-}$}
{Jahn--Teller} ion in {KCl}",
journal = j-IJQC,
volume = "101",
number = "6",
pages = "802--806",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20340",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 Oct 2004",
}
@Article{Larin:2005:CCT,
author = "A. V. Larin and V. S. Parbuzin and D. P. Vercauteren",
title = "Cumulative coordinate technique for approximation of
high atomic multipole moments of aluminophosphate
sieves on the basis of electron densities calculated
with {DFT} methods",
journal = j-IJQC,
volume = "101",
number = "6",
pages = "807--818",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20341",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 Oct 2004",
}
@Article{Bencini:2005:DDM,
author = "Alessandro Bencini and Federico Totti",
title = "{DFT} description of the magnetic structure of
polynuclear transition-metal clusters: {The} complexes
{[\{Cu(bpca)$_2$ (H$_2$O)$_2$ \}\{Cu(NO$_3$)$_2$
\}$_2$], (bpca = Bis(2-pyridylcarbonyl)amine)}, and
{[Cu(DBSQ)(C$_2$H$_5$O)]$_2$, (DBSQ =
3,5-di-tert-butyl-semiquinonato)}",
journal = j-IJQC,
volume = "101",
number = "6",
pages = "819--825",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20342",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Nov 2004",
}
@Article{Frayret:2005:DFT,
author = "Christine Frayret and Antoine Villesuzanne and Michel
Pouchard and Samir Matar",
title = "Density functional theory calculations on microscopic
aspects of oxygen diffusion in ceria-based materials",
journal = j-IJQC,
volume = "101",
number = "6",
pages = "826--839",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20343",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Oct 2004",
}
@Article{Cavillot:2005:SUV,
author = "Val{\'e}rie Cavillot and Beno{\^\i}t Champagne",
title = "Simulation of {UV\slash visible} absorption spectra of
{($ \alpha $-diimine)nickel(II)} catalysts by
time-dependent density functional theory",
journal = j-IJQC,
volume = "101",
number = "6",
pages = "840--848",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20344",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Oct 2004",
}
@Article{Sebastiani:2005:CDP,
author = "Daniel Sebastiani",
title = "Crystalline diamond polymorphs analyzed with
first-principles {$^{13}$C} {NMR} chemical shift
calculations",
journal = j-IJQC,
volume = "101",
number = "6",
pages = "849--853",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20345",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Nov 2004",
}
@Article{Tran:2005:TSN,
author = "Fabien Tran and Tomasz A. Weso{\l}owski",
title = "Theoretical study of neutral and cationic complexes
involving phenol",
journal = j-IJQC,
volume = "101",
number = "6",
pages = "854--859",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20346",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Nov 2004",
}
@Article{Gomes:2005:DFT,
author = "Jos{\'e} R. B. Gomes and Manuel A. V. {Ribeiro Da
Silva}",
title = "Density functional theory study on the thermodynamic
properties of aminophenols",
journal = j-IJQC,
volume = "101",
number = "6",
pages = "860--868",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20347",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Oct 2004",
}
@Article{Poleshchuk:2005:EAC,
author = "O. Kh. Poleshchuk and E. L. Shevchenko and V.
Branchadell and M. Lein and G. Frenking",
title = "Energy analysis of the chemical bond in group {IV} and
{V} complexes: {A} density functional theory study",
journal = j-IJQC,
volume = "101",
number = "6",
pages = "869--877",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20348",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Oct 2004",
}
@Article{Hinchley:2005:STE,
author = "Sarah L. Hinchley and Derek A. Wann and David W. H.
Rankin",
title = "Structure by theory and experiment: {One} nationality,
two languages",
journal = j-IJQC,
volume = "101",
number = "6",
pages = "878--884",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20349",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Oct 2004",
}
@Article{DeMacedo:2005:HAR,
author = "L. G. M. {De Macedo} and R. C. Barbosa and A. B. F.
{da Silva}",
title = "Highly accurate relativistic universal {Gaussian}
basis set for {Dirac--Fock--Breit} calculations",
journal = j-IJQC,
volume = "102",
number = "1",
pages = "1--7",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20260",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:46 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Nov 2004",
}
@Article{Okuno:2005:CER,
author = "Yoshishige Okuno and Shinro Mashiko",
title = "Convenient expression of the rate constant for
nonadiabatic transition",
journal = j-IJQC,
volume = "102",
number = "1",
pages = "8--18",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20351",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Nov 2004",
}
@Article{Rees:2005:CG,
author = "D. Rees and G. G. Hall",
title = "Cubature grids",
journal = j-IJQC,
volume = "102",
number = "1",
pages = "19--30",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20279",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Nov 2004",
}
@Article{Bancewicz:2005:DCF,
author = "Ma{\l}gorzata Bancewicz",
title = "The derivation of the characteristic function and the
spectral density distribution of a {Hamiltonian} of
{$N$}-coupled {Morse} oscillators: {The} large
{$N$}-limit",
journal = j-IJQC,
volume = "102",
number = "1",
pages = "31--37",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20283",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Nov 2004",
}
@Article{Pogliani:2005:MPP,
author = "Lionello Pogliani",
title = "Model of the physical properties of halides with
complete graph-based indices",
journal = j-IJQC,
volume = "102",
number = "1",
pages = "38--52",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20295",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Nov 2004",
}
@Article{Li:2005:MAH,
author = "Ming Li and Dianyong Tang and Xiaoling Luo and Wei
Shen",
title = "Mechanism of asymmetric hydrogenation of enamides with
{[Rh(BisP*)]$^+$} catalyst: {Model DFT} study",
journal = j-IJQC,
volume = "102",
number = "1",
pages = "53--63",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20294",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Nov 2004",
}
@Article{Howard:2005:SNE,
author = "I. A. Howard and N. H. March",
title = "{Slater}'s nonlocal exchange potential and beyond",
journal = j-IJQC,
volume = "102",
number = "1",
pages = "64--71",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20352",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Nov 2004",
}
@Article{Hu:2005:TES,
author = "Ya-Hui Hu and Ming-Der Su",
title = "Theoretical examination of substituent effects on the
stabilization of a {SnY (Y $=$ Sb and Bi)} multiple
bond",
journal = j-IJQC,
volume = "102",
number = "1",
pages = "72--79",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20356",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Nov 2004",
}
@Article{Takeda:2005:SOC,
author = "R. Takeda and S. Yamanaka and K. Yamaguchi",
title = "Spin--orbit coupling of spin-frustrated systems",
journal = j-IJQC,
volume = "102",
number = "1",
pages = "80--89",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20353",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Nov 2004",
}
@Article{Piris:2005:NOF,
author = "Mario Piris and Peter Otto",
title = "Natural orbital functional for correlation in
polymers",
journal = j-IJQC,
volume = "102",
number = "1",
pages = "90--97",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20291",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Nov 2004",
}
@Article{Huda:2005:DFS,
author = "M. N. Huda and A. K. Ray",
title = "Density functional study of {O$_2$} adsorption on
(100) surface of $ \gamma $-uranium",
journal = j-IJQC,
volume = "102",
number = "1",
pages = "98--105",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20365",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Nov 2004",
}
@Article{Chaudhari:2005:DFS,
author = "Ajay Chaudhari and Shyi-Long Lee",
title = "Density functional study of hydrogen-bonded
acetonitrile--water complex",
journal = j-IJQC,
volume = "102",
number = "1",
pages = "106--111",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20357",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Nov 2004",
}
@Article{Rajeswarapalanichamy:2005:APD,
author = "R. Rajeswarapalanichamy and K. Iyakutti",
title = "Antiferromagnetic phase of a 2-{D Wigner} crystal",
journal = j-IJQC,
volume = "102",
number = "1",
pages = "112--117",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20292",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Nov 2004",
}
@Article{Atanasov:2005:CSO,
author = "Mihail Atanasov and C{\'e}drick Rauzy and Pio Baettig
and Claude Daul",
title = "Calculation of spin-orbit coupling within the {LFDFT}:
{Applications} to {[NiX$_4$]$^2 - $ (X = F$^-$, Cl$^-$,
Br$^-$, I$^-$)}",
journal = j-IJQC,
volume = "102",
number = "2",
pages = "119--131",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20376",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:46 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Dec 2004",
}
@Article{Amovilli:2005:PDR,
author = "C. Amovilli and N. H. March",
title = "Pair density related to one-electron information for
the ground state of spin-compensated two-electron
systems",
journal = j-IJQC,
volume = "102",
number = "2",
pages = "132--138",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20369",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Nov 2004",
}
@Article{Kalaiselvan:2005:IDM,
author = "Anbarasan Kalaiselvan and Ponnambalam Venuvanalingam
and Jordi Poater and Miquel Sol{\`a}",
title = "Ab initio and {DFT} modeling of stereoselective
deamination of aziridines by nitrosyl chloride",
journal = j-IJQC,
volume = "102",
number = "2",
pages = "139--146",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20364",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Nov 2004",
}
@Article{Dong:2005:DEC,
author = "Shi-Hai Dong and Guo-Hua Sun and M. Lozada-Cassou",
title = "{Dirac} equation with a {Coulomb} plus scalar
potential in {$ D + 1 $} dimensions",
journal = j-IJQC,
volume = "102",
number = "2",
pages = "147--157",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20367",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Nov 2004",
}
@Article{Saha:2005:ELT,
author = "B. Saha and A. N. Sil and A. K. Das and P. K.
Mukherjee",
title = "Energy levels of two interacting particles in an
anharmonic potential",
journal = j-IJQC,
volume = "102",
number = "2",
pages = "158--164",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20278",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Nov 2004",
}
@Article{Zhang:2005:MEI,
author = "Yi-Quan Zhang and Cheng-Lin Luo and Zhi Yu",
title = "Magnetic exchange interactions in cyano-bridged
{Mo$^{III}$} binuclear complexes: {Broken}-symmetry and
density functional theory calculations",
journal = j-IJQC,
volume = "102",
number = "2",
pages = "165--173",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20381",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Nov 2004",
}
@Article{Chaudhari:2005:DFTb,
author = "Ajay Chaudhari and Shyi-Long Lee",
title = "Density functional theory study of contribution of
many-body energies to binding energy for
alanine-(water)$_4$ complex",
journal = j-IJQC,
volume = "102",
number = "2",
pages = "174--177",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20358",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Nov 2004",
}
@Article{El-Taher:2005:IDI,
author = "S. El-Taher",
title = "Ab initio and {DFT} investigation of the structures
and properties of chloromethyl and chlorofluoromethyl
peroxyl radicals",
journal = j-IJQC,
volume = "102",
number = "2",
pages = "178--188",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20363",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Nov 2004",
}
@Article{Kakkar:2005:TSU,
author = "Rita Kakkar and Mallika Pathak and Preeti Chadha",
title = "Theoretical study of unimolecular rearrangements of
vinylidenes to acetylenes",
journal = j-IJQC,
volume = "102",
number = "2",
pages = "189--199",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20382",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Nov 2004",
}
@Article{Romero:2005:HID,
author = "Carlos Romero and Lioudmila Fomina and Serguei
Fomine",
title = "How important is the dispersion interaction for
cyclobis(paraquat-$p$-phenylene)-based molecular
``shuttles''? {A} theoretical study",
journal = j-IJQC,
volume = "102",
number = "2",
pages = "200--208",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20360",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Nov 2004",
}
@Article{Medved:2005:LNP,
author = "Miroslav Medve{\v{d}} and Jozef Noga and Denis
Jacquemin and Eric A. Perp{\`e}te",
title = "Longitudinal {NLO} properties of {C$_2$H$_2$}, {HCCF},
and {C$_2$F$_2$}: {Electron} correlation and vibration
effects",
journal = j-IJQC,
volume = "102",
number = "2",
pages = "209--223",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20373",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Nov 2004",
}
@Article{Ju:2005:PDA,
author = "Xue-Hai Ju and He-Ming Xiao and Li-Tao Chen",
title = "Periodic {DFT} approach to benzotrifuroxan crystal",
journal = j-IJQC,
volume = "102",
number = "2",
pages = "224--229",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20362",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Nov 2004",
}
@Article{Tachikawa:2005:DDI,
author = "Hiroto Tachikawa and Tetsuji Iyama",
title = "{DFT} and direct ab initio {MD} calculations of the
gas hydrate: {Hydrogen} molecule trapped in water
cluster {(H$_2$O)$_{12}$}",
journal = j-IJQC,
volume = "102",
number = "2",
pages = "230--238",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20361",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Nov 2004",
}
@Article{Liu:2005:TSA,
author = "Min-Hsien Liu and Cheng Chen and Yaw-Shun Hong",
title = "Theoretical study of {ANTO} molecular systems:
{Causes} of insensitivity of the energetic compound
{NTO}",
journal = j-IJQC,
volume = "102",
number = "3",
pages = "239--249",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20368",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:47 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Nov 2004",
}
@Article{Nicolaides:2005:CCW,
author = "Cleanthes A. Nicolaides",
title = "On calculations of correlated wave functions with
heavy configurational mixing",
journal = j-IJQC,
volume = "102",
number = "3",
pages = "250--264",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20390",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Nov 2004",
}
@Article{DeSantana:2005:GFC,
author = "O. L. {De Santana} and A. A. S. {Da Gama}",
title = "{Green}'s function calculation of through-bond
electronic coupling in donor--bridge--acceptor model
systems {II}: {Importance} factors applied to atomic
sites",
journal = j-IJQC,
volume = "102",
number = "3",
pages = "265--274",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20385",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Nov 2004",
}
@Article{Liu:2005:TSTa,
author = "Feng-Ling Liu and Jian-Xia Zhao and Ying Xie and
Lian-Hua Dai",
title = "Theoretical study of two {C$_{30}$H$_{20}$} isomers
with a dodecahedrane cage and two pentaprismane cages
sharing two pentagons",
journal = j-IJQC,
volume = "102",
number = "3",
pages = "275--281",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20372",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Nov 2004",
}
@Article{Mishra:2005:ISO,
author = "P. C. Mishra and A. K. Singh and S. Suhai",
title = "Interaction of singlet oxygen and superoxide radical
anion with guanine and formation of its mutagenic
modification 8-oxoguanine",
journal = j-IJQC,
volume = "102",
number = "3",
pages = "282--301",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20272",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "9 Dec 2004",
}
@Article{Santos:2005:TII,
author = "J. D. Santos and E. Longo and M. E. Banja and V. A. A.
Espinoza and C. A. Taft",
title = "A theoretical investigation of the interaction between
{H}, {Li}, {Na}, {K}, and fullerenes",
journal = j-IJQC,
volume = "102",
number = "3",
pages = "302--312",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20387",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Nov 2004",
}
@Article{Malinovskaya:2005:PFC,
author = "S. A. Malinovskaya",
title = "Pulse function for control of the coherent excitation
in stimulated {Raman} spectroscopy",
journal = j-IJQC,
volume = "102",
number = "3",
pages = "313--317",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20393",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Nov 2004",
}
@Article{Suzuki:2005:CRD,
author = "Ai Suzuki and Parasuraman Selvam and Tomonori Kusagaya
and Seiichi Takami and Momoji Kubo and Akira Imamura
and Akira Miyamoto",
title = "Chemical reaction dynamics of {PeCB} and {TCDD}
decomposition: {A} tight-binding quantum chemical
molecular dynamics study with first-principles
parameterization",
journal = j-IJQC,
volume = "102",
number = "3",
pages = "318--327",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20396",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Nov 2004",
}
@Article{Corni:2005:REP,
author = "Stefano Corni and Francesca {De Rienzo} and Rosa {Di
Felice} and Elisa Molinari",
title = "Role of the electronic properties of azurin active
site in the electron-transfer process",
journal = j-IJQC,
volume = "102",
number = "3",
pages = "328--342",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20374",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Nov 2004",
}
@Article{Singh:2005:MBP,
author = "A. K. Singh and P. C. Mishra",
title = "Mismatch base pairing of the mutagen 8-oxoguanine and
its derivatives with adenine: {A} theoretical search
for possible antimutagenic agents",
journal = j-IJQC,
volume = "102",
number = "3",
pages = "343--351",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20395",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Nov 2004",
}
@Article{Makarewicz:2005:EGD,
author = "J. Makarewicz and V. N. Glushkov",
title = "Efficient generation of distributed spherical
{Gaussian} basis sets for molecules",
journal = j-IJQC,
volume = "102",
number = "4",
pages = "353--367",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20397",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:47 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Dec 2004",
}
@Article{Sen:2005:IQM,
author = "Kakali Sen and Samita Basu and Dhananjay
Bhattacharyya",
title = "Ab initio {QM\slash MM} study of excited state
electron transfer between pyrene and 4,4$^\prime
$-bis(dimethylamino)-diphenylmethane with different
solvent systems: {Role} of hydrogen bonding within
solvent molecules",
journal = j-IJQC,
volume = "102",
number = "4",
pages = "368--378",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20417",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "9 Dec 2004",
}
@Article{Carvalho:2005:PCA,
author = "Ma{\'\i}ra A. Carvalho and Jo{\~a}o Bosco P. {Da
Silva} and Marcelo Z. Hernandes",
title = "Principal component analysis of the effects of
wavefunction modification on the electrostatic
potential of indole",
journal = j-IJQC,
volume = "102",
number = "4",
pages = "379--386",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20380",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Dec 2004",
}
@Article{Griffin:2005:SBG,
author = "L. L. Griffin and Jian Wu and D. J. Klein and T. G.
Schmalz and L. Bytautas",
title = "Scaling behavior of ground-state energy cluster
expansion for linear polyenes",
journal = j-IJQC,
volume = "102",
number = "4",
pages = "387--397",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20300",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 Dec 2004",
}
@Article{Liu:2005:TSU,
author = "Min-Hsien Liu and Cheng Chen and Yaw-Shun Hong",
title = "Theoretical study of the unimolecular decomposition
mechanisms of energetic {TNAD} and {TNAZ} explosives",
journal = j-IJQC,
volume = "102",
number = "4",
pages = "398--408",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20284",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Oct 2004",
}
@Article{Stevens:2005:IES,
author = "F. Stevens and H. Vrielinck and F. Callens and E.
Pauwels and V. {Van Speybroeck} and M. Waroquier",
title = "Ab initio {EPR} study of {S} and {Se} defects in
alkali halides",
journal = j-IJQC,
volume = "102",
number = "4",
pages = "409--414",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20389",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Dec 2004",
}
@Article{Liu:2005:SMC,
author = "Yufang Liu and Heng Ma and Houju Xu and Jinfeng Sun
and Keli Han",
title = "Study of the molecular configuration and the dipole
moment in fluorinated liquid crystals",
journal = j-IJQC,
volume = "102",
number = "4",
pages = "415--421",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20392",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "9 Dec 2004",
}
@Article{Szekeres:2005:BBP,
author = "Zs. Szekeres and F. Bog{\'a}r and J. Ladik",
title = "{B3LYP}, {BLYP} and {PBE DFT} band structures of the
nucleotide base stacks",
journal = j-IJQC,
volume = "102",
number = "4",
pages = "422--426",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20394",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Dec 2004",
}
@Article{Selvarengan:2005:SMI,
author = "P. Selvarengan and P. Kolandaivel",
title = "Study of metal ions {(Na$^+$, K$^+$)} interaction with
different conformations of glycine molecule",
journal = j-IJQC,
volume = "102",
number = "4",
pages = "427--434",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20413",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Dec 2004",
}
@Article{Kushwaha:2005:BSO,
author = "P. S. Kushwaha and P. C. Mishra",
title = "Binding of singlet oxygen with a stacked guanine
dimer",
journal = j-IJQC,
volume = "102",
number = "4",
pages = "435--442",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20414",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "9 Dec 2004",
}
@Article{Rincon:2005:MBE,
author = "Luis Rinc{\'o}n and Rafael Almeida and David
Garc{\'\i}a Aldea",
title = "Many-body energy decomposition analysis of
cooperativity in hydrogen fluoride clusters",
journal = j-IJQC,
volume = "102",
number = "4",
pages = "443--453",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20401",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Dec 2004",
}
@Article{VanCauter:2005:CSK,
author = "K. {Van Cauter} and K. Hemelsoet and V. {Van
Speybroeck} and M. F. Reyniers and M. Waroquier",
title = "Comparative study of kinetics and reactivity indices
of free radical polymerization reactions",
journal = j-IJQC,
volume = "102",
number = "4",
pages = "454--460",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20388",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Dec 2004",
}
@Article{Dong:2005:DFS,
author = "Xiu-Li Dong and Zheng-Yu Zhou and Lai-Jin Tian and
Gang Zhao",
title = "Density functional study of {HO(H$_2$O)$_n$} $ (n =
{\rm 1 - - 3})$ clusters",
journal = j-IJQC,
volume = "102",
number = "4",
pages = "461--469",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20415",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Dec 2004",
}
@Article{Anonymous:2005:A,
author = "Anonymous",
title = "Announcements",
journal = j-IJQC,
volume = "102",
number = "4",
pages = "470--470",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20568",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "9 Feb 2005",
}
@Article{Ohrn:2005:MJP,
author = "N. Yngve {\"O}hrn and John R. Sabin",
title = "In memory of {John A}. {Pople} (1925--2004)",
journal = j-IJQC,
volume = "102",
number = "5",
pages = "471--472",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20445",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:47 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Jan 2005",
}
@Article{Zheng:2005:DIW,
author = "Xuehe Zheng and Dmitry M. Medvedev and Alexei A.
Stuchebrukhov",
title = "Does internal water influence electron tunneling in
proteins? {Example} of cytochrome c oxidase",
journal = j-IJQC,
volume = "102",
number = "5",
pages = "473--479",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20375",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Nov 2004",
}
@Article{Price:2005:CPR,
author = "Harry L. Price",
title = "Correlating the positional reactivity of a masked
electrophilic center to the topology of the electron
density",
journal = j-IJQC,
volume = "102",
number = "5",
pages = "480--488",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20435",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Jan 2005",
}
@Article{Catalan:2005:MSP,
author = "J. Catal{\'a}n",
title = "On the molecular structure that produces the
phosphorescence of 7-azaindole",
journal = j-IJQC,
volume = "102",
number = "5",
pages = "489--497",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20434",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "9 Dec 2004",
}
@Article{Fuentealba:2005:EPS,
author = "Patricio Fuentealba and Luis Padilla-Campos",
title = "Electronic properties of small bimetallic
{Li$_n$Cu$_m$} $ (n, m \leq 4)$ clusters. {A}
comparison with {Li$_n$} and {Cu$_n$} clusters",
journal = j-IJQC,
volume = "102",
number = "5",
pages = "498--505",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20459",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Jan 2005",
}
@Article{Mebel:2005:PES,
author = "A. M. Mebel and T. S. Zyubina and Y. A. Dyakov and A.
D. Bandrauk and S. H. Lin",
title = "Potential energy surfaces in {Coulomb} explosion of
polyatomic molecules: {Benzene} and cyclohexane
trications and acetylene dication",
journal = j-IJQC,
volume = "102",
number = "5",
pages = "506--519",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20436",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Jan 2005",
}
@Article{Kallrot:2005:TSS,
author = "Niklas K{\"a}llrot and Kristina Nilsson and Torben
Rasmussen and Ulf Ryde",
title = "Theoretical study of structure of catalytic copper
site in nitrite reductase",
journal = j-IJQC,
volume = "102",
number = "5",
pages = "520--541",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20386",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Nov 2004",
}
@Article{DeOliveira:2005:MDS,
author = "C{\'e}sar Augusto Fernandes {De Oliveira} and
Cristiano Ruch Werneck Guimar{\~a}es and Heloisa {De
Mello} and Aurea Echevarria and Ricardo Bicca {De
Alencastro}",
title = "A molecular dynamics study on liquid 1-octanol. {Part}
3. {Evaluating} octanol\slash water partition
coefficients of novel thrombin inhibitors via
free-energy perturbations",
journal = j-IJQC,
volume = "102",
number = "5",
pages = "542--553",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20485",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 Jan 2005",
}
@Article{Fileti:2005:INS,
author = "Eudes E. Fileti and Sylvio Canuto",
title = "Ab initio {NMR} study of the isomeric hydrogen-bonded
methanol--water complexes",
journal = j-IJQC,
volume = "102",
number = "5",
pages = "554--564",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20437",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Jan 2005",
}
@Article{Day:2005:PGM,
author = "Mary Beth Day and Karl N. Kirschner and George C.
Shields",
title = "{Pople}'s {Gaussian-3} model chemistry applied to an
investigation of {(H$_2$O)$_8$} water clusters",
journal = j-IJQC,
volume = "102",
number = "5",
pages = "565--572",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20371",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Nov 2004",
}
@Article{Maitra:2005:MFP,
author = "Neepa T. Maitra",
title = "Memory formulas for perturbations in time-dependent
density functional theory",
journal = j-IJQC,
volume = "102",
number = "5",
pages = "573--581",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20465",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Jan 2005",
}
@Article{Luzanov:2005:ICD,
author = "A. V. Luzanov and O. V. Prezhdo",
title = "Irreducible charge density matrices for analysis of
many-electron wave functions",
journal = j-IJQC,
volume = "102",
number = "5",
pages = "582--601",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20438",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Jan 2005",
}
@Article{Nesbet:2005:UHF,
author = "R. K. Nesbet",
title = "Unrestricted {Hartree--Fock} then and now",
journal = j-IJQC,
volume = "102",
number = "5",
pages = "602--605",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20370",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Nov 2004",
}
@Article{Fuks:2005:BCV,
author = "D. Fuks and A. Strutz and A. Kiv",
title = "Bonding of {Cr} and {V} in {FeAl B2} phase",
journal = j-IJQC,
volume = "102",
number = "5",
pages = "606--611",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20439",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Jan 2005",
}
@Article{Jensen:2005:RIT,
author = "L. Jensen and Piet Th. {Van Duijnen}",
title = "Refractive index and third-order nonlinear
susceptibility of {C$_{60}$} in the condensed phase
calculated with the discrete solvent reaction field
model",
journal = j-IJQC,
volume = "102",
number = "5",
pages = "612--619",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20440",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Jan 2005",
}
@Article{Alcoba:2005:CEI,
author = "D. R. Alcoba and F. J. Casquero and L. M. Tel and E.
P{\'e}rez-Romero and C. Valdemoro",
title = "Convergence enhancement in the iterative solution of
the second-order contracted {Schr{\"o}dinger}
equation",
journal = j-IJQC,
volume = "102",
number = "5",
pages = "620--628",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20441",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Jan 2005",
}
@Article{Alcoba:2005:SSP,
author = "D. R. Alcoba and C. Valdemoro",
title = "Spin structure and properties of the correlation
matrices corresponding to pure spin states:
{Controlling} the {$S$}-representability of these
matrices",
journal = j-IJQC,
volume = "102",
number = "5",
pages = "629--644",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20487",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
note = "See erratum \cite{Alcoba:2006:ESS}.",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Feb 2005",
}
@Article{Petrov:2005:CSD,
author = "Anton S. Petrov and Joni Funseth-Smotzer and George R.
Pack",
title = "Computational study of dimethyl phosphate anion and
its complexes with water, magnesium, and calcium",
journal = j-IJQC,
volume = "102",
number = "5",
pages = "645--655",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20442",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Jan 2005",
}
@Article{Lau:2005:TSV,
author = "Kah Chun Lau and Mrinalini Deshpande and Ravindra
Pandey",
title = "A theoretical study of vibrational properties of
neutral and cationic {B$_{12}$} clusters",
journal = j-IJQC,
volume = "102",
number = "5",
pages = "656--664",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20464",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Jan 2005",
}
@Article{Nishikawa:2005:LCP,
author = "K. Nishikawa and T. Ito and K. Sugimori and Y. Ohta
and H. Nagao",
title = "Laser control of proton motion in porphyrin
derivative",
journal = j-IJQC,
volume = "102",
number = "5",
pages = "665--672",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20443",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Jan 2005",
}
@Article{Hart:2005:MEM,
author = "James R. Hart and Ajit J. Thakkar",
title = "Moments of the electron momentum density:
{Requirements} for ab initio and density functional
theory calculations",
journal = j-IJQC,
volume = "102",
number = "5",
pages = "673--683",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20444",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Jan 2005",
}
@Article{Sottile:2005:TMS,
author = "Francesco Sottile and Fabien Bruneval and A. G.
Marinopoulos and L. K. Dash and Silvana Botti and
Valerio Olevano and Nathalie Vast and Angel Rubio and
Lucia Reining",
title = "{TDDFT} from molecules to solids: {The} role of
long-range interactions",
journal = j-IJQC,
volume = "102",
number = "5",
pages = "684--701",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20486",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 Feb 2005",
}
@Article{Nakano:2005:HDA,
author = "Masayoshi Nakano and Ryohei Kishi and Tomoshige Nitta
and Beno{\^\i}t Champagne and Edith Botek and Kizashi
Yamaguchi",
title = "Hyperpolarizability density analysis of the
enhancement of second hyperpolarizability of $ \pi
$-conjugated oligomers by intermolecular interaction",
journal = j-IJQC,
volume = "102",
number = "5",
pages = "702--710",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20378",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Nov 2004",
}
@Article{Seminario:2005:IAE,
author = "Jorge M. Seminario and Liuming Yan",
title = "Ab initio analysis of electron currents in
thioalkanes",
journal = j-IJQC,
volume = "102",
number = "5",
pages = "711--723",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20384",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Nov 2004",
}
@Article{Wang:2005:TSC,
author = "Yixuan Wang and Perla B. Balbuena",
title = "Theoretical studies on cosolvation of {Li} ion and
solvent reductive decomposition in binary mixtures of
aliphatic carbonates",
journal = j-IJQC,
volume = "102",
number = "5",
pages = "724--733",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20466",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Jan 2005",
}
@Article{Malde:2005:GTS,
author = "Alpeshkumar Malde and Santosh Khedkar and Evans
Coutinho and Anil Saran",
title = "Geometry, transition states, and vibrational spectra
of boron isostere of {N}-methylacetamide by ab initio
calculations",
journal = j-IJQC,
volume = "102",
number = "5",
pages = "734--742",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20446",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Jan 2005",
}
@Article{Birkenheuer:2005:MDA,
author = "Uwe Birkenheuer and Aleksei B. Gordienko and Vladimir
A. Nasluzov and Monika K. Fuchs-Rohr and Notker
R{\"o}sch",
title = "Model density approach to the {Kohn--Sham} problem:
{Efficient} extension of the density fitting
technique",
journal = j-IJQC,
volume = "102",
number = "5",
pages = "743--761",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20447",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Jan 2005",
}
@Article{Teberekidis:2005:GSB,
author = "Vasilios I. Teberekidis and Ioannis S. K. Kerkines and
Constantinos A. Tsipis and Petr {\v{C}}{\'a}rsky and
Aristides Mavridis",
title = "Ground states of {BeC} and {MgC}: {A} comparative
multireference {Brillouin--Wigner} coupled cluster and
configuration interaction study",
journal = j-IJQC,
volume = "102",
number = "5",
pages = "762--774",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20379",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Nov 2004",
}
@Article{Alexeev:2005:AHF,
author = "Yuri Alexeev and Theresa L. Windus and Chang-Guo Zhan
and David A. Dixon",
title = "Accurate heats of formation and acidities for
{H$_3$PO$_4$}, {H$_2$SO$_4$}, and {H$_2$CO$_3$} from ab
initio electronic structure calculations",
journal = j-IJQC,
volume = "102",
number = "5",
pages = "775--784",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20359",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
note = "See erratum \cite{Alexeev:2005:YAT}.",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Nov 2004",
}
@Article{Korchowiec:2005:EMC,
author = "Jacek Korchowiec and Feng Long Gu and Akira Imamura
and Bernard Kirtman and Yuriko Aoki",
title = "Elongation method with cutoff technique for linear
{SCF} scaling",
journal = j-IJQC,
volume = "102",
number = "5",
pages = "785--794",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20448",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Jan 2005",
}
@Article{Wang:2005:ISD,
author = "Haiyan Wang and Jan Szczepanski and Philip Brucat and
Martin Vala",
title = "Infrared spectra and dissociation pathways of the
linear carbon--sulfur clusters {C$_n$S} and {SC$_n$S} $
(n l e q 29)$: {Theoretical} calculations",
journal = j-IJQC,
volume = "102",
number = "5",
pages = "795--805",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20422",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Dec 2004",
}
@Article{Wang:2005:VAS,
author = "Haiyan Wang and Jan Szczepanski and Andrew Cooke and
Philip Brucat and Martin Vala",
title = "Vibrational absorption spectra of {C$_n$S} $ (n = 2,
6)$ and {C$_n$S$_2$} $ (n = 7, 9, 11, 13, 15)$ linear
carbon--sulfur clusters",
journal = j-IJQC,
volume = "102",
number = "5",
pages = "806--819",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20383",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Dec 2004",
}
@Article{Quintanar:2005:ACR,
author = "Carlos Quintanar and Reyna Caballero and V. M.
Casta{\~n}o",
title = "Adsorption of {CO} on the rumpled {MgO(100)},
{MgO(100):Ni}, and {MgO(100):Cr} surfaces: {A} density
functional approach",
journal = j-IJQC,
volume = "102",
number = "5",
pages = "820--828",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20462",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Jan 2005",
}
@Article{Goodman:2005:EAP,
author = "Lionel Goodman and Ronald R. Sauers",
title = "Ethyl anion preferred conformation",
journal = j-IJQC,
volume = "102",
number = "5",
pages = "829--837",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20398",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "9 Dec 2004",
}
@Article{Sawicka:2005:LEE,
author = "Agnieszka Sawicka and Joanna Berdys-Kocha{\'n}ska and
Piotr Skurski and Jack Simons",
title = "Low-energy (0.1 {eV}) electron attachment {S\bond{}S}
bond cleavage assisted by {Coulomb} stabilization",
journal = j-IJQC,
volume = "102",
number = "5",
pages = "838--846",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20449",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Jan 2005",
}
@Article{Broo:2005:TIM,
author = "Anders Broo",
title = "Theoretical investigation of the mechanism of the
intermolecular proton transfer in carbanion
[1.1]ferrocenophane",
journal = j-IJQC,
volume = "102",
number = "5",
pages = "847--857",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20456",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Jan 2005",
}
@Article{Lin:2005:DSS,
author = "Jyh Shing Lin and Wen-Chi Chou",
title = "{DFT} study of surface reactivity of {CX$_3$I (X = H
and F)} with {CH$_2$I$_2$} to form {CH$_2$CX$_2$} on
the {Ag(111)} surface",
journal = j-IJQC,
volume = "102",
number = "5",
pages = "858--865",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20450",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Jan 2005",
}
@Article{Boudreaux:2005:VVC,
author = "Edward A. Boudreaux and Eric Baxter",
title = "Valence and valence--core interactions in
transition-metal diatomic molecules",
journal = j-IJQC,
volume = "102",
number = "5",
pages = "866--868",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20525",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Jan 2005",
}
@Article{Hagelberg:2005:NEE,
author = "Frank Hagelberg",
title = "Nonadiabatic evolution of electronic states by
electron nuclear dynamics theory",
journal = j-IJQC,
volume = "102",
number = "5",
pages = "869--879",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20505",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Feb 2005",
}
@Article{Squire:2005:CFS,
author = "R. H. Squire",
title = "Can the {Fulleride} superconducting model {(FSM)} be
extended?",
journal = j-IJQC,
volume = "102",
number = "5",
pages = "880--887",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20473",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Jan 2005",
}
@Article{Tu:2005:QCS,
author = "Yaoquan Tu and Aatto Laaksonen",
title = "Quantum chemistry study of monomer electronic
properties in water clusters and liquid water and
methanol",
journal = j-IJQC,
volume = "102",
number = "5",
pages = "888--896",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20451",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Jan 2005",
}
@Article{Cruz:2005:SAM,
author = "S. A. Cruz and C. D{\'\i}az-Garc{\'\i}a and G.
Covarrubias",
title = "Statistical atomic models with complete neglect of
differential overlap for the study of free and confined
systems",
journal = j-IJQC,
volume = "102",
number = "5",
pages = "897--910",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20452",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Jan 2005",
}
@Article{Xue:2005:TPS,
author = "Yongqiang Xue and Mark A. Ratner",
title = "Theoretical principles of single-molecule electronics:
{A} chemical and mesoscopic view",
journal = j-IJQC,
volume = "102",
number = "5",
pages = "911--924",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20484",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Jan 2005",
}
@Article{Fleischhauer:2005:MNA,
author = "J{\"o}rg Fleischhauer and Gerhard Raabe and Kenneth A.
Klingensmith and Udo H{\"o}weler and Prabir K.
Chatterjee and Klaus Hafner and Emanuel Vogel and Josef
Michl",
title = "{MCD} of non-aromatic cyclic $ \pi $-electron systems.
{Part} 6: {Pentalenes} and heptalenes",
journal = j-IJQC,
volume = "102",
number = "5",
pages = "925--939",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20453",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Jan 2005",
}
@Article{Harris:2005:GET,
author = "Frank E. Harris",
title = "{Gegenbauer} expansions for three-electron integrals",
journal = j-IJQC,
volume = "102",
number = "5",
pages = "940--947",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20454",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Jan 2005",
}
@Article{Langhoff:2005:SPM,
author = "P. W. Langhoff and C. L. Winstead",
title = "Spectral properties of minimal-basis-set orbitals:
{Implications} for molecular electronic continuum
states",
journal = j-IJQC,
volume = "102",
number = "5",
pages = "948--955",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20455",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Jan 2005",
}
@Article{Menendez:2005:SEA,
author = "J. M. Men{\'e}ndez and I. Mart{\'\i}n and A. M.
Velasco",
title = "The {Stark} effect in atomic {Rydberg} states through
a quantum defect approach",
journal = j-IJQC,
volume = "102",
number = "5",
pages = "956--960",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20461",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Jan 2005",
}
@Article{Haas:2005:UER,
author = "Yehuda Haas and Semyon Cogan and Shmuel Zilberg",
title = "The use of elementary reaction coordinates in the
search for conical intersections",
journal = j-IJQC,
volume = "102",
number = "5",
pages = "961--970",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20460",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Jan 2005",
}
@Article{Larin:2005:IXR,
author = "A. V. Larin and D. N. Trubnikov and D. P.
Vercauteren",
title = "Improvement of {X}-ray diffraction geometries of water
physisorbed in zeolites on the basis of periodic
{Hartree--Fock} calculations",
journal = j-IJQC,
volume = "102",
number = "5",
pages = "971--979",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20463",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Jan 2005",
}
@Article{Lin:2005:PIC,
author = "Xi Lin and Ju Li and Elisabeth Smela and Sidney Yip",
title = "Polaron-induced conformation change in single
polypyrrole chain: {An} intrinsic actuation mechanism",
journal = j-IJQC,
volume = "102",
number = "5",
pages = "980--985",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20433",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Jan 2005",
}
@Article{Hassan:2005:QCC,
author = "Sergio A. Hassan and Ernest L. Mehler",
title = "From quantum chemistry and the classical theory of
polar liquids to continuum approximations in molecular
mechanics calculations",
journal = j-IJQC,
volume = "102",
number = "5",
pages = "986--1001",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20526",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 Feb 2005",
}
@Article{Kumar:2005:DFS,
author = "Anil Kumar and P. C. Mishra and C. S. Verma and V.
Renugopalakrishnan",
title = "Density functional study of the heme moiety of
cytochrome c",
journal = j-IJQC,
volume = "102",
number = "5",
pages = "1002--1009",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20483",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Jan 2005",
}
@Article{Lindgren:2005:CAK,
author = "I. Lindgren and S. Salomonson and F. M{\"o}ller",
title = "Construction of accurate {Kohn--Sham} potentials for
the lowest states of the helium atom: {Accurate} test
of the ionization-potential theorem",
journal = j-IJQC,
volume = "102",
number = "5",
pages = "1010--1017",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20530",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Jan 2005",
}
@Article{Sandalov:2005:TSC,
author = "I. Sandalov and U. Lundin and O. Eriksson",
title = "Theory of strongly correlated electron systems. {I}.
{Intersite Coulomb} interaction and the approximation
of renormalized fermions in total energy calculations",
journal = j-IJQC,
volume = "102",
number = "6",
pages = "1019--1045",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20210",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:47 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Jan 2005",
}
@Article{Lundin:2005:TSC,
author = "U. Lundin and I. Sandalov and O. Eriksson",
title = "Theory of strongly correlated electron systems. {II}.
{Including} correlation effects into electronic
structure calculations",
journal = j-IJQC,
volume = "102",
number = "6",
pages = "1046--1055",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20211",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Jan 2005",
}
@Article{Perez:2005:EBI,
author = "J. E. P{\'e}rez and J. C. Cesco and O. E. Taurian and
F. S. Ortiz and A. E. Rosso and C. C. Denner and G. O.
Giubergia",
title = "Evaluation of bielectronic integrals for 1s {Slater}
orbitals by using averages",
journal = j-IJQC,
volume = "102",
number = "6",
pages = "1056--1060",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20399",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Dec 2004",
}
@Article{Sil:2005:EDPa,
author = "A. N. Sil and P. K. Mukherjee",
title = "Effect of {Debye} plasma on the doubly excited states
of highly stripped ions",
journal = j-IJQC,
volume = "102",
number = "6",
pages = "1061--1068",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20423",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Jan 2005",
}
@Article{Kolev:2005:DES,
author = "Tsonko M. Kolev and Evelina A. Velcheva and Bistra A.
Stamboliyska and Michael Spiteller",
title = "{DFT} and experimental studies of the structure and
vibrational spectra of curcumin",
journal = j-IJQC,
volume = "102",
number = "6",
pages = "1069--1079",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20469",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Jan 2005",
}
@Article{Ye:2005:ISI,
author = "Song Ye and Chaojie Wang",
title = "Ab initio study of the insertion reactions of {Sc$^+$
($^1$D) with HF, HCl, H$_2$O, H$_2$S, NH$_3$, PH$_3$,
CH$_4$, and SiH$_4$}",
journal = j-IJQC,
volume = "102",
number = "6",
pages = "1080--1086",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20405",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Jan 2005",
}
@Article{Harrison:2005:QMA,
author = "James F. Harrison and Daniel B. Lawson",
title = "Quadrupole moments of the alkali dimers, {Li$_2$},
{Na$_2$}, and {K$_2$}",
journal = j-IJQC,
volume = "102",
number = "6",
pages = "1087--1091",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20400",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Jan 2005",
}
@Article{Bertin:2005:HHI,
author = "V. Bertin and A. Cruz and G. {Del Angel} and M. Castro
and E. Poulain",
title = "The {H} and {H$_2$} interaction with {Pd$_3$Cu},
{Pd$_4$}, and {Cu$_4$} fcc (111) clusters: {A DFT}
comparative study",
journal = j-IJQC,
volume = "102",
number = "6",
pages = "1092--1105",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20426",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 Jan 2005",
}
@Article{Tan:2005:IHB,
author = "Hongwei Tan and Wenwen Qu and Guangju Chen",
title = "Influence of hydrogen bonds between sidechains and
cooperativity on self-assembly of the cyclopeptides",
journal = j-IJQC,
volume = "102",
number = "6",
pages = "1106--1115",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20458",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Jan 2005",
}
@Article{Mesquita:2005:LSQ,
author = "Marcus V. Mesquita and {\'A}urea R. Vasconcellos and
Roberto Luzzi and Sergio Mascarenhas",
title = "Large-scale quantum effects in biological systems",
journal = j-IJQC,
volume = "102",
number = "6",
pages = "1116--1130",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20424",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Jan 2005",
}
@Article{Silva:2005:CAD,
author = "Carlos H. T. P. Silva and Andreia M. Leopoldino and
Eloiza H. T. Silva and V. A. A. Espinoza and C. A.
Taft",
title = "Computer-aided design of a novel ligand for retinoic
acid receptor in cancer chemotherapy",
journal = j-IJQC,
volume = "102",
number = "6",
pages = "1131--1135",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20470",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Jan 2005",
}
@Article{Yamada:2005:ETI,
author = "Mitsuru Yamada",
title = "Erratum: {Trial introduction of a complex potential
function for perturbation that causes quantum
mechanical transition in a one-dimensional harmonic
oscillator, Mitsuru Yamada, International Journal of
Quantum Chemistry (2004) 99(3) 127--141}",
journal = j-IJQC,
volume = "102",
number = "6",
pages = "1136--1138",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20573",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
note = "See \cite{Yamada:2004:TIC}.",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Feb 2005",
}
@Article{Davidson:2005:SPA,
author = "Ernest R. Davidson and Aurora E. Clark",
title = "Spin polarization and annihilation for radicals and
diradicals",
journal = j-IJQC,
volume = "103",
number = "1",
pages = "1--9",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20478",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:48 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Jan 2005",
}
@Article{Stanek:2005:WFR,
author = "Jerzy Stanek and Jerzy Konarski",
title = "{Wigner} function of the rotating {Morse} oscillator",
journal = j-IJQC,
volume = "103",
number = "1",
pages = "10--18",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20427",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Jan 2005",
}
@Article{Bandyopadhyay:2005:LPT,
author = "S. K. Bandyopadhyay and K. Bhattacharyya",
title = "Logarithmic perturbation theory for a spiked
oscillator and sum rules",
journal = j-IJQC,
volume = "103",
number = "1",
pages = "19--24",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20472",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Jan 2005",
}
@Article{Mora:2005:ABM,
author = "M. Mora and M. E. Castro and A. Ni{\~n}o and F. J.
Melendez and C. Mu{\~n}oz-Caro",
title = "Analysis of {B3LYP} and {MP2} conformational
population distributions in {\em trans\/}-nicotine,
acetylcholine, and {ABT-594}",
journal = j-IJQC,
volume = "103",
number = "1",
pages = "25--33",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20475",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 Feb 2005",
}
@Article{Mendizabal:2005:TSE,
author = "Fernando Mendizabal and Claudio Olea-Azar",
title = "Theoretical study of the electronic spectrum of
binuclear {gold(I)} complexes",
journal = j-IJQC,
volume = "103",
number = "1",
pages = "34--44",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20477",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Mar 2005",
}
@Article{Yamamoto:2005:CES,
author = "Shigeyoshi Yamamoto and Hiroshi Tatewaki and Geerd H.
F. Diercksen",
title = "Characterization of the excited states of ethylene by
{MRCI}",
journal = j-IJQC,
volume = "103",
number = "1",
pages = "45--53",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20468",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Jan 2005",
}
@Article{Yang:2005:SSA,
author = "Y. J. Yang and Z. M. Su",
title = "Structure, stability, and aromaticity of
{M\bond{}SubPc (M $=$ B, Al, and Ga)}: Computational
study",
journal = j-IJQC,
volume = "103",
number = "1",
pages = "54--59",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20479",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Jan 2005",
}
@Article{Chen:2005:TSP,
author = "Yishan Chen and Yanxia Wang and Song Ye",
title = "Theoretical study of the photochemical reaction
mechanism of bicyclo[4.1.0]hept-2-ene upon direct
photolysis",
journal = j-IJQC,
volume = "103",
number = "1",
pages = "60--72",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20289",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 Feb 2005",
}
@Article{Yamaki:2005:DHM,
author = "Daisuke Yamaki and Koji Yasuda and Kizashi Yamaguchi",
title = "Determination of the {Hubbard} model parameters by
using the unrestricted {Hartree--Fock} solutions, and
improvement of their energies",
journal = j-IJQC,
volume = "103",
number = "1",
pages = "73--81",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20425",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 Jan 2005",
}
@Article{Codorniu-Hernandez:2005:EAA,
author = "Edelsys Codorniu-Hern{\'a}ndez and Ariel Mesa-Ibirico
and Richel Hern{\'a}ndez-Santiesteban and Luis A.
Montero-Cabrera and Francisco Mart{\'\i}nez-Luzardo and
Jorge L. Santana-Romero and Tobias Borrmann and Wolf-D.
Stohrer",
title = "Essential amino acids interacting with flavonoids: {A}
theoretical approach",
journal = j-IJQC,
volume = "103",
number = "1",
pages = "82--104",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20391",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Jan 2005",
}
@Article{Gong:2005:DFT,
author = "Xiaoli Gong and Zhengyu Zhou and Dongmei Du and Xiuli
Dong and Shuzhen Liu",
title = "Density functional theory study of the hydrogen
bonding interaction of 1:1 complexes of serine with
water",
journal = j-IJQC,
volume = "103",
number = "1",
pages = "105--117",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20471",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Jan 2005",
}
@Article{Alexander:2005:ESC,
author = "S. A. Alexander and R. L. Coldwell",
title = "Erratum: {Spectroscopic constants of H$_2$ using Monte
Carlo methods, S. A. Alexander and R. L. Coldwell,
International Journal of Quantum Chemistry (2004) {{\bf
100}}(6) 851--857}",
journal = j-IJQC,
volume = "103",
number = "1",
pages = "118--118",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20606",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
note = "See \cite{Alexander:2004:SCH}.",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Mar 2005",
}
@Article{Dehestani:2005:EDR,
author = "M. Dehestani and R. Islampour",
title = "Effects of distortion--rotation of potential energy
surfaces on absorption and resonance {Raman} cross
sections of {\em trans\/}-stilbene molecule",
journal = j-IJQC,
volume = "103",
number = "2",
pages = "119--126",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20497",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:48 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Feb 2005",
}
@Article{Anandan:2005:MSC,
author = "K. Anandan and P. Kolandaivel and R. Kumaresan",
title = "Molecular structural conformations and hydration of
internally hydrogen-bonded salicylic acid: {Ab} initio
and {DFT} studies",
journal = j-IJQC,
volume = "103",
number = "2",
pages = "127--139",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20467",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Feb 2005",
}
@Article{Mandal:2005:GTP,
author = "Bholanath Mandal",
title = "Graph theoretical procedure for obtaining analytical
expressions of eigenspectra of linear chains and cycles
with alternant vertex weights and same edge weight:
{Application} to some complicated graphs",
journal = j-IJQC,
volume = "103",
number = "2",
pages = "140--148",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20503",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Feb 2005",
}
@Article{Liu:2005:NMB,
author = "Xue-Shen Liu and Pei-Zhu Ding",
title = "Numerical method based on {Magnus} expansion and a new
shooting method for eigenvalues of {Schr{\"o}dinger}
equation",
journal = j-IJQC,
volume = "103",
number = "2",
pages = "149--156",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20496",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Feb 2005",
}
@Article{Li:2005:LRTa,
author = "Rui Yan Li and Zhi Ru Li and Di Wu and Xi Yun Hao and
Ru Jiao Li and Chia Chung Sun",
title = "Long-range $ \pi $-type hydrogen bond in dimers
{CH$_2$HF}, {CH$_2$OH$_2$O}, and {CH$_2$ONH$_3$}",
journal = j-IJQC,
volume = "103",
number = "2",
pages = "157--166",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20481",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Feb 2005",
}
@Article{Liu:2005:TSTb,
author = "Feng-Ling Liu and Ling Peng and Jian-Xia Zhao and
Shou-Qing Wang",
title = "Theoretical study of two {C$_{50}$H$_{40}$} isomers
with three dodecahedrane cages sharing two pentagons",
journal = j-IJQC,
volume = "103",
number = "2",
pages = "167--175",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20499",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Feb 2005",
}
@Article{Gunaydin:2005:MFR,
author = "Hakan G{\"u}naydin and Seyhan Salman and Nurcan
{\c{S}}enyurt T{\"u}z{\"u}n and Duygu Avci and
V{\'\i}ktorya Av{\'\i}yente",
title = "Modeling the free radical polymerization of
acrylates",
journal = j-IJQC,
volume = "103",
number = "2",
pages = "176--189",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20480",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Feb 2005",
}
@Article{Yang:2005:EME,
author = "Xiaohua Yang and Haiquan Hu and Zhida Chen",
title = "Effect of magnetic exchange, double exchange, vibronic
coupling, and asymmetry on magnetic properties in d$^2$
-- d$^3$ mixed-valence dimers",
journal = j-IJQC,
volume = "103",
number = "2",
pages = "190--197",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20494",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Feb 2005",
}
@Article{Chen:2005:TSR,
author = "Shyh-Jong Chen and Cheng Chen and Yaw-Shun Hong",
title = "Theoretical study of reaction channels for the weakly
bound complex systems created with {HF}, {CO$_2$}, and
various amines",
journal = j-IJQC,
volume = "103",
number = "2",
pages = "198--214",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20502",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Feb 2005",
}
@Article{Verwoerd:2005:NOC,
author = "W. S. Verwoerd",
title = "Nonlinear optical constants of polymers from molecular
hyperpolarizabilities of donor--acceptor molecules",
journal = j-IJQC,
volume = "103",
number = "2",
pages = "215--225",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20498",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Feb 2005",
}
@Article{Jacquemin:2005:LPB,
author = "Denis Jacquemin and Miroslav Medved' and Eric A.
Perp{\`e}te",
title = "Linear phosphorus--boron chains: model system with
huge electronic first hyperpolarizability",
journal = j-IJQC,
volume = "103",
number = "2",
pages = "226--234",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20501",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Feb 2005",
}
@Article{Anonymous:2005:OJM,
author = "Anonymous",
title = "Obituary: {Jhon Mu-Shik}",
journal = j-IJQC,
volume = "103",
number = "2",
pages = "235--235",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20623",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Mar 2005",
remark = "Translation of obituary appearing in the September
Korean Academy of Science and Technology newsletter,
vol 9, page 6, (2004).",
}
@Article{Srivastava:2005:ASB,
author = "H. K. Srivastava and F. A. Pasha and P. P. Singh",
title = "Atomic softness-based {QSAR} study of testosterone",
journal = j-IJQC,
volume = "103",
number = "3",
pages = "237--245",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20506",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:48 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Feb 2005",
}
@Article{Zhang:2005:FQM,
author = "Da W. Zhang and John Z. H. Zhang",
title = "Full quantum mechanical study of binding of {HIV-1}
protease drugs",
journal = j-IJQC,
volume = "103",
number = "3",
pages = "246--257",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20488",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Feb 2005",
}
@Article{Mondal:2005:PDC,
author = "Chandan Kumar Mondal",
title = "Photodetachment dynamics from closed-shell anions in
the presence of a bichromatic field",
journal = j-IJQC,
volume = "103",
number = "3",
pages = "258--266",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20493",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Feb 2005",
}
@Article{Aquino:2005:AEE,
author = "N. Aquino and G. Campoy and A. Flores-Riveros",
title = "Accurate energy eigenvalues and eigenfunctions for the
two-dimensional confined hydrogen atom",
journal = j-IJQC,
volume = "103",
number = "3",
pages = "267--277",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20508",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Feb 2005",
}
@Article{Vigo-Aguiar:2005:RMM,
author = "Jes{\'u}s Vigo-Aguiar and T. E. Simos",
title = "Review of multistep methods for the numerical solution
of the radial {Schr{\"o}dinger} equation",
journal = j-IJQC,
volume = "103",
number = "3",
pages = "278--290",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20495",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Feb 2005",
}
@Article{Guo:2005:FPI,
author = "Ling Guo and Hai-Shun Wu and Zhi-Hao Jin",
title = "First-principles investigation of structure and
stability of {Al$_n$N$_m$} clusters",
journal = j-IJQC,
volume = "103",
number = "3",
pages = "291--298",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20489",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Feb 2005",
}
@Article{Li:2005:LRTb,
author = "Ruiyan Li and Zhiru Li and Di Wu and Xiyun Hao and
Rujiao Li and Chiachung Sun",
title = "Long-range $ \pi $-type hydrogen bond in the dimers
{CH$_2$O HF}, {CH$_2$OH$_2$O}, and {CH$_2$ONH$_3$}",
journal = j-IJQC,
volume = "103",
number = "3",
pages = "299--307",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20507",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Feb 2005",
}
@Article{Buck:2005:DMP,
author = "Henk Buck",
title = "Different models for phosphate anion shielding in
{DNA} duplexes: {An} elaboration with ab initio and
molecular mechanics calculations",
journal = j-IJQC,
volume = "103",
number = "3",
pages = "308--313",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20504",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Feb 2005",
}
@Article{Sahu:2005:MBI,
author = "Prabhat K. Sahu and Shyi-Long Lee",
title = "Many-body interactions of carbon monoxide cyclic
oligomers: {A} computational study",
journal = j-IJQC,
volume = "103",
number = "3",
pages = "314--321",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20474",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Feb 2005",
}
@Article{Nirmala:2005:DFS,
author = "V. Nirmala and P. Kolandaivel",
title = "Density functional studies on hydrogen-bonded clusters
of hydrogen halides and the interaction on halide
anions",
journal = j-IJQC,
volume = "103",
number = "3",
pages = "322--331",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20490",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Feb 2005",
}
@Article{Hilal:2005:TIP,
author = "Rifaat Hilal and Ahmed A. Abdel Khalek and Shabaan A.
K. Elroby",
title = "Theoretical investigation of the proton affinities of
benzazoles in the gas phase and in solution",
journal = j-IJQC,
volume = "103",
number = "3",
pages = "332--343",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20482",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Feb 2005",
}
@Article{Cao:2005:ECR,
author = "Zexing Cao and Zhaohui Zhou and Huilin Wan and Qianer
Zhang",
title = "Enzymatic and catalytic reduction of dinitrogen to
ammonia: {Density} functional theory characterization
of alternative molybdenum active sites",
journal = j-IJQC,
volume = "103",
number = "3",
pages = "344--353",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20492",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Feb 2005",
}
@Article{Rignanese:2005:ETO,
author = "G.-M. Rignanese and X. Rocquefelte and X. Gonze and
Alfredo Pasquarello",
title = "Erratum: {Titanium oxides and silicates as high-$
\kappa $ dielectrics: A first-principles investigation
by G.-M. Rignanese, X. Rocquefelte, X. Gonze, Alfredo
Pasquarello}",
journal = j-IJQC,
volume = "103",
number = "3",
pages = "354--354",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20643",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
note = "See \cite{Rignanese:2005:TOS}.",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Mar 2005",
}
@Article{Lin:2005:TSG,
author = "Wen-Hsin Lin and Chih-Chiang Tu and Shyi-Long Lee",
title = "Theoretical studies of growth mechanism of small
fullerene cage {C$_24$ (D$_{6d}$)$^+$}",
journal = j-IJQC,
volume = "103",
number = "4",
pages = "355--368",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20476",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:48 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Feb 2005",
}
@Article{Chaos-Cador:2005:TDH,
author = "L. Chaos-Cador and E. Ley-Koo",
title = "Two-dimensional hydrogen atom confined in circles,
angles, and circular sectors",
journal = j-IJQC,
volume = "103",
number = "4",
pages = "369--387",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20540",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Mar 2005",
}
@Article{Saha:2005:ETM,
author = "Aparna Saha and Pranab Sarkar",
title = "Effects of thermal modulation on tunneling through a
fluctuating barrier in presence of bichromatic
electromagnetic field",
journal = j-IJQC,
volume = "103",
number = "4",
pages = "388--393",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20516",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Feb 2005",
}
@Article{Palafox:2005:SFP,
author = "M. Alcolea Palafox and M. Gill and N. J. Nunez and V.
K. Rastogi and Lalit Mittal and Rekha Sharma",
title = "Scaling factors for the prediction of vibrational
spectra. {II}. {The} aniline molecule and several
derivatives",
journal = j-IJQC,
volume = "103",
number = "4",
pages = "394--421",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20416",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Mar 2005",
}
@Article{Zhang:2005:TPE,
author = "Jian-Guo Zhang and Qian Shu Li and Shao-Wen Zhang",
title = "Triplet potential energy surface for {BH$_2$N}: {A
DFT} study",
journal = j-IJQC,
volume = "103",
number = "4",
pages = "422--431",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20531",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Feb 2005",
}
@Article{Shalabi:2005:TSL,
author = "A. S. Shalabi and M. A. Kamel and H. Y. Ammar",
title = "Theoretical study of laser light generation and color
image formation: {F$_{A1}$:Cs$^+$} and
{F$_{A2}$:Li$^+$} centers at the low coordination (100)
and (110) surfaces of {AgCl} and {AgBr}",
journal = j-IJQC,
volume = "103",
number = "4",
pages = "432--448",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20515",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Mar 2005",
}
@Article{Hilal:2005:DIS,
author = "Rifaat Hilal and Shabaan A. K. Elroby",
title = "{DFT} investigation of sites of protonation of
antitumor of 2-(4-aminophenyl)benzazoles in the gas
phase and in solution",
journal = j-IJQC,
volume = "103",
number = "4",
pages = "449--459",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20500",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Feb 2005",
}
@Article{Evangelista-Lara:2005:TEN,
author = "Aurelio Evangelista-Lara and Patricia Guadarrama",
title = "Theoretical evaluation of the nanocarrier properties
of two families of functionalized dendrimers",
journal = j-IJQC,
volume = "103",
number = "4",
pages = "460--470",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20517",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Feb 2005",
}
@Article{Brandas:2005:PPX,
author = "Erkki Brandas and Rog{\'e}rio Custodio and Sylvio
Canuto",
title = "Preface proceedings of the {XII Brazilian Symposium}
of {Theoretical Chemistry}",
journal = j-IJQC,
volume = "103",
number = "5",
pages = "471--471",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20552",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:48 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Mar 2005",
}
@Article{Anonymous:2005:LPb,
author = "Anonymous",
title = "List of participants",
journal = j-IJQC,
volume = "103",
number = "5",
pages = "472--492",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20553",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 Mar 2005",
}
@Article{deAndrade:2005:GAA,
author = "M. D. de Andrade and K. C. Mundim and L. A. C.
Malbouisson",
title = "{GSA} algorithm applied to electronic structure:
{Hartree--Fock--GSA} method",
journal = j-IJQC,
volume = "103",
number = "5",
pages = "493--499",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20580",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Apr 2005",
}
@Article{Lavor:2005:UIB,
author = "Carlile C. Lavor and Thiago Messias Cardozo and Marco
Antonio Chaer Nascimento",
title = "Using an interval branch-and-bound algorithm in the
{Hartree--Fock} method",
journal = j-IJQC,
volume = "103",
number = "5",
pages = "500--504",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20588",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 Apr 2005",
}
@Article{Nascimento:2005:DHA,
author = "D. L. Nascimento and A. L. A. Fonseca and O.
Portilho",
title = "Determination of the helium atom ground state through
the {Hamilton--Jacobi} equation",
journal = j-IJQC,
volume = "103",
number = "5",
pages = "505--508",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20591",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Apr 2005",
}
@Article{Takahata:2005:EHS,
author = "Yuji Takahata and Delano P. Chong",
title = "Estimation of {Hammett} sigma constants of substituted
benzenes through accurate density-functional
calculation of core-electron binding energy shifts",
journal = j-IJQC,
volume = "103",
number = "5",
pages = "509--515",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20533",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Feb 2005",
}
@Article{Orestes:2005:ELC,
author = "E. Orestes and A. B. F. da Silva and K. Capelle",
title = "Energy lowering of current-carrying single-particle
states in open-shell atoms due to an
exchange-correlation vector potential",
journal = j-IJQC,
volume = "103",
number = "5",
pages = "516--522",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20575",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 Apr 2005",
}
@Article{DeMacedo:2005:NAG,
author = "L. G. M. {De Macedo} and N. H. Morgon and R. L. A.
Haiduke and R. C. Barbosa and A. B. F. {Da Silva}",
title = "New adapted {Gaussian} basis sets for the relativistic
closed shell atoms from helium to barium generated with
the generator coordinate {Dirac--Fock} method",
journal = j-IJQC,
volume = "103",
number = "5",
pages = "523--528",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20555",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 Apr 2005",
}
@Article{Haiduke:2005:RGB,
author = "R. L. A. Haiduke and L. G. M. de Macedo and R. C.
Barbosa and N. H. Morgon and A. B. F. da Silva",
title = "Relativistic {Gaussian} basis sets obtained with a
polynomial version of the generator coordinate
{Dirac--Fock} method: {Ionization} energies of some
closed-shell atomic systems",
journal = j-IJQC,
volume = "103",
number = "5",
pages = "529--536",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20587",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 Apr 2005",
}
@Article{Vilela:2005:LMH,
author = "Alessandra F. Albernaz Vilela and Ricardo Gargano and
Geraldo {Magela e Silva}",
title = "Linking model {Hamiltonians} to ab initio and
semiempirical methods in descriptions of impurities in
conjugated polymers",
journal = j-IJQC,
volume = "103",
number = "5",
pages = "537--542",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20590",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Apr 2005",
}
@Article{Guimaraes:2005:QCG,
author = "Paulo Henrique Vales Guimar{\~a}es and Geraldo {Magela
e Silva}",
title = "Quantum-controlled {NOT} gate made of coupled
polyacetylene chains",
journal = j-IJQC,
volume = "103",
number = "5",
pages = "543--549",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20586",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 Apr 2005",
}
@Article{Castro:2005:TSK,
author = "Elton A. S. Castro and Jo{\~a}o B. L. Martins",
title = "Theoretical study of kaolinite",
journal = j-IJQC,
volume = "103",
number = "5",
pages = "550--556",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20547",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 Mar 2005",
}
@Article{Zanella:2005:ESP,
author = "Ivana Zanella and A. Fazzio and Ant{\^o}nio J. R. {Da
Silva}",
title = "Electronic and structural properties of {C$_{59}$Si}
on the monohydride {Si(100)} surface",
journal = j-IJQC,
volume = "103",
number = "5",
pages = "557--561",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20528",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Feb 2005",
}
@Article{Matos:2005:ESA,
author = "Maria Matos and Anivaldo X. Souza",
title = "Electronic structure analysis of two crystalline
phases of {Fe$_3$O$_2$BO$_3$}",
journal = j-IJQC,
volume = "103",
number = "5",
pages = "562--571",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20554",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Mar 2005",
}
@Article{Faustino:2005:TEL,
author = "Wagner M. Faustino and Severino A. Junior and Larry C.
Thompson and Gilberto F. {De S{\'a}} and Oscar L. Malta
and Alfredo M. Simas",
title = "Theoretical and experimental luminescence quantum
yields of coordination compounds of trivalent
europium",
journal = j-IJQC,
volume = "103",
number = "5",
pages = "572--579",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20582",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 Apr 2005",
}
@Article{Camara:2005:RTP,
author = "M. S. C. C{\^a}mara and M. F. C. Gurgel and S. R.
Lazaro and T. M. Boschi and P. S. Pizani and E. R.
Leite and A. Beltran and E. Longo",
title = "Room temperature photoluminescence of the
{Li$_2$ZnTi$_3$O$_8$} spinel: {Experimental} and
theoretical study",
journal = j-IJQC,
volume = "103",
number = "5",
pages = "580--587",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20549",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 Apr 2005",
}
@Article{Giro:2005:BGE,
author = "R. Giro and M. J. Caldas and D. S. Galv{\~a}o",
title = "Band gap engineering for poly($p$-phenylene) and
poly($p$-phenylene vinylene) copolymers using the
tight-binding approach",
journal = j-IJQC,
volume = "103",
number = "5",
pages = "588--596",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20551",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 Mar 2005",
}
@Article{Guimaraes:2005:SPC,
author = "Paulo Henrique Alves Guimar{\~a}es and Geraldo {Magela
e Silva}",
title = "Structural phases of coupled polyacetylene chains with
impurities",
journal = j-IJQC,
volume = "103",
number = "5",
pages = "597--603",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20583",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 Apr 2005",
}
@Article{deBrito:2005:DIB,
author = "Alexandre Naves de Brito and Geraldo {Magela e
Silva}",
title = "Dynamic interaction between polarons and torsional
vibrations in conjugated polymers",
journal = j-IJQC,
volume = "103",
number = "5",
pages = "604--609",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20592",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Apr 2005",
}
@Article{Cabral:2005:VSO,
author = "B. J. Costa Cabral",
title = "The vibrational structure of the {OH} radical in solid
argon: {A} transfer-matrix path-integral approach",
journal = j-IJQC,
volume = "103",
number = "5",
pages = "610--616",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20589",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Apr 2005",
}
@Article{Marcal:2005:TIO,
author = "Nei Mar{\c{c}}al and Bernardo Laks",
title = "Theoretical investigation of optical properties in
oligo(trans-1,2-di(2-thienyl) ethylene)",
journal = j-IJQC,
volume = "103",
number = "5",
pages = "617--624",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20556",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Mar 2005",
}
@Article{Machado:2005:LFH,
author = "A. E. de A. Machado and A. A. S. da Gama",
title = "Large first hyperpolarizabilities of substituted
aniline oligomers",
journal = j-IJQC,
volume = "103",
number = "5",
pages = "625--631",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20557",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Mar 2005",
}
@Article{Vidal:2005:DIA,
author = "Luciano N. Vidal and Pedro A. M. Vazquez",
title = "Determination of ab initio absolute {Raman} excitation
profiles using linear response theory",
journal = j-IJQC,
volume = "103",
number = "5",
pages = "632--648",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20565",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Mar 2005",
}
@Article{Roberto-Neto:2005:CCS,
author = "Orlando Roberto-Neto and Subhas Chakravorty and
Francisco B. C. Machado",
title = "Coupled-cluster study of the equilibrium geometry and
harmonic vibrational frequencies of the methyl
radical",
journal = j-IJQC,
volume = "103",
number = "5",
pages = "649--653",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20534",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Feb 2005",
}
@Article{Rivelino:2005:TIH,
author = "Roberto Rivelino and Sylvio Canuto",
title = "Theoretical investigation of hydrogen bonding in
lactonitrile--water complexes",
journal = j-IJQC,
volume = "103",
number = "5",
pages = "654--658",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20535",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Feb 2005",
}
@Article{Barreto:2005:TMB,
author = "Patr{\'\i}cia R. P. Barreto and Alessandra F. A.
Vilela and Ricardo Gargano",
title = "Thermochemistry of molecules in the {B\slash F\slash
H\slash N} system",
journal = j-IJQC,
volume = "103",
number = "5",
pages = "659--684",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20566",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Mar 2005",
}
@Article{Barreto:2005:TSR,
author = "Patr{\'\i}cia R. P. Barreto and Alessandra F. A.
Vilela and Ricardo Gargano",
title = "Theoretical study of the reactions {BF$_3$} + {BX},
where {X} = {H} or {N}",
journal = j-IJQC,
volume = "103",
number = "5",
pages = "685--694",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20581",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 Mar 2005",
}
@Article{Vilela:2005:QCD,
author = "Alessandra F. A. Vilela and Ricardo Gargano and
Patr{\'\i}cia R. P. Barreto",
title = "Quasi-classical dynamical properties and reaction rate
of the {Na} + {HF} system on two different potential
energy surfaces",
journal = j-IJQC,
volume = "103",
number = "5",
pages = "695--702",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20564",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Mar 2005",
}
@Article{Sobrinho:2005:EAC,
author = "A. M. C. Sobrinho and M.-T. Lee",
title = "Elastic and absorption cross sections for
electron--carbon monosulfide collisions",
journal = j-IJQC,
volume = "103",
number = "5",
pages = "703--710",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20574",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 Mar 2005",
}
@Article{Maniero:2005:FCI,
author = "Angelo M. Maniero and Paulo H. Acioli",
title = "Full configuration interaction pseudopotential
determination of the ground-state potential energy
curves of {Li$_2$} and {LiH}",
journal = j-IJQC,
volume = "103",
number = "5",
pages = "711--717",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20593",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Apr 2005",
}
@Article{Troche:2005:CCP,
author = "Karla S. Troche and Scheila F. Braga and Vitor R.
Coluci and Douglas S. Galv{\~a}o",
title = "Carcinogenic classification of polycyclic aromatic
hydrocarbons through theoretical descriptors",
journal = j-IJQC,
volume = "103",
number = "5",
pages = "718--730",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20529",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Feb 2005",
}
@Article{Weber:2005:SQC,
author = "K. C. Weber and K. M. Hon{\'o}rio and S. L. {Da Silva}
and R. Mercadante and A. B. F. {da Silva}",
title = "Selection of quantum chemical descriptors by
chemometric methods in the study of antioxidant
activity of flavonoid compounds",
journal = j-IJQC,
volume = "103",
number = "5",
pages = "731--737",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20527",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 Apr 2005",
}
@Article{Rosselli:2005:QCS,
author = "F. P. Rosselli and C. N. Albuquerque and A. B. F. da
Silva",
title = "Quantum chemical and statistical study of
megazol-derived compounds with trypanocidal activity",
journal = j-IJQC,
volume = "103",
number = "5",
pages = "738--748",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20532",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Apr 2005",
}
@Article{Arantes:2005:RSR,
author = "C. Arantes and M. T. {De Araujo} and A. G. Taranto and
J. W. {De M.Carneiro}",
title = "Relative stability of radicals derived from
artemisinin: {A} semiempirical and {DFT} study",
journal = j-IJQC,
volume = "103",
number = "5",
pages = "749--762",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20548",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 Mar 2005",
}
@Article{Carauta:2005:CVS,
author = "Alexandre N. M. Carauta and Jos{\'e} Walkimar de M.
Carneiro and Claudio A. T{\'e}llez Soto",
title = "Conformational and vibrational study of di-n-propyl
and di-i-propylphosphonates by {MM\slash QM} method",
journal = j-IJQC,
volume = "103",
number = "5",
pages = "763--774",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20546",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Mar 2005",
}
@Article{Teng:2005:LCD,
author = "Y. L. Teng and Y. H. Kan and Z. M. Su and Y. Liao and
L. K. Yan and Y. J. Yang and R. S. Wang",
title = "Luminescent compounds diphenylboron analogs of
{Alq$_3$} and its methyl substituents: {A} theoretical
investigation of their electronic and spectroscopic
properties",
journal = j-IJQC,
volume = "103",
number = "6",
pages = "775--780",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20491",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:49 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Mar 2005",
}
@Article{Karabiyik:2005:GFQ,
author = "Hasan Karabiyik and Muh{\'\i}tt{\'\i}n Ayg{\"u}n",
title = "Generalized formulation of quantum and classical
crystallography using {Green}'s functions",
journal = j-IJQC,
volume = "103",
number = "6",
pages = "781--791",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20560",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Mar 2005",
}
@Article{Fessatidis:2005:CSA,
author = "Vassilios Fessatidis and Jay D. Mancini and Samuel P.
Bowen and William J. Massano",
title = "A canonical sequence approach to the {$ E \otimes
\epsilon $} {Jahn--Teller} effect",
journal = j-IJQC,
volume = "103",
number = "6",
pages = "792--797",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20538",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Mar 2005",
}
@Article{Mayer:2005:ADI,
author = "I. Mayer and A. Hamza",
title = "Atomic decomposition of identity: {General} formalism
for population analysis and energy decomposition",
journal = j-IJQC,
volume = "103",
number = "6",
pages = "798--807",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20561",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Mar 2005",
}
@Article{Huang:2005:KEM,
author = "Lulu Huang and Lou Massa and Jerome Karle",
title = "Kernel energy method illustrated with peptides",
journal = j-IJQC,
volume = "103",
number = "6",
pages = "808--817",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20542",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "9 Mar 2005",
}
@Article{Kryachko:2005:OPR,
author = "Eugene S. Kryachko",
title = "On the original proof by reductio ad absurdum of the
{Hohenberg--Kohn} theorem for many-electron {Coulomb}
systems",
journal = j-IJQC,
volume = "103",
number = "6",
pages = "818--823",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20539",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
note = "See comment \cite{Szczepanik:2007:COP}.",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Mar 2005",
}
@Article{Fleischer:2005:DSA,
author = "Avner Fleischer and Ashish Kumar Gupta and Nimrod
Moiseyev",
title = "Dynamical symmetry analysis of ionization and harmonic
generation of atoms in bichromatic laser pulses",
journal = j-IJQC,
volume = "103",
number = "6",
pages = "824--840",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20541",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Mar 2005",
}
@Article{Bende:2005:BCG,
author = "A. Bende and S. Suhai",
title = "{BSSE}-corrected geometry and harmonic and anharmonic
vibrational frequencies of formamide--water and
formamide--formamide dimers",
journal = j-IJQC,
volume = "103",
number = "6",
pages = "841--853",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20536",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Mar 2005",
}
@Article{Kenney:2005:TMC,
author = "John W. {Kenney III} and Jerry A. Boatz and Heidi A.
Terrill Vosbein",
title = "Theory of {Monte Carlo} simulations of the magnetic
circular dichroism spectra of alkali metal\slash rare
gas systems",
journal = j-IJQC,
volume = "103",
number = "6",
pages = "854--865",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20270",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "9 Mar 2005",
}
@Article{Lau:2005:TSE,
author = "Kah Chun Lau and Mrinalini Deshpande and Ranjit Pati
and Ravindra Pandey",
title = "A theoretical study of electronic and vibrational
properties of neutral, cationic, and anionic {B$_{24}$}
clusters",
journal = j-IJQC,
volume = "103",
number = "6",
pages = "866--874",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20537",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Mar 2005",
}
@Article{Elshakre:2005:ISG,
author = "Mohamed Elshakre",
title = "Ab initio study of guanine tautomers in the {S$_0$}
and {D$_0$} states",
journal = j-IJQC,
volume = "104",
number = "1",
pages = "1--15",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20595",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:49 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 Apr 2005",
}
@Article{Karabulut:2005:DGD,
author = "Hasan Karabulut and Mestan Kalay",
title = "Distributed {Gaussian} discrete variable
representation",
journal = j-IJQC,
volume = "104",
number = "1",
pages = "16--28",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20576",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Apr 2005",
}
@Article{Meza:2005:LHP,
author = "Roc{\'\i}o Meza and B{\'a}rbara Gordillo and Marcelo
Galv{\'a}n",
title = "Local {HSAB} principle in the conjugate addition of
$p$-substituted thiophenols to cyclohexenone",
journal = j-IJQC,
volume = "104",
number = "1",
pages = "29--37",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20577",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Apr 2005",
}
@Article{Bendazzoli:2005:VCT,
author = "Gian Luigi Bendazzoli",
title = "Variational {CI} techniques for computing dispersion
constants",
journal = j-IJQC,
volume = "104",
number = "1",
pages = "38--51",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20567",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Apr 2005",
}
@Article{Zahradnik:2005:FPC,
author = "Rudolf Zahradn{\'\i}k and Libu{\v{s}}e
{\v{S}}roubkov{\'a}",
title = "Formation and physical characteristics of {van der
Waals} molecules, cations, and anions: {Estimates} of
complete basis set values",
journal = j-IJQC,
volume = "104",
number = "1",
pages = "52--63",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20579",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Apr 2005",
}
@Article{Kavitha:2005:LLS,
author = "K. Kavitha and P. Venuvanalingam",
title = "Low-lying stepwise paths for ethylene 1,3-dipolar
cycloadditions: {A DFT} study",
journal = j-IJQC,
volume = "104",
number = "1",
pages = "64--78",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20594",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Apr 2005",
}
@Article{Meng:2005:SEL,
author = "Fancui Meng and Huanjie Wang and Weiren Xu and Chengbu
Liu",
title = "Substituent effect of large conjugate groups on the
{DNA} base pair derivatives: {Density} functional
study",
journal = j-IJQC,
volume = "104",
number = "1",
pages = "79--86",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20602",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Apr 2005",
}
@Article{Pasha:2005:QSE,
author = "F. A. Pasha and H. K. Srivastava and P. P. Singh",
title = "{QSAR} study of estrogens with the help of {PM3}-based
descriptors",
journal = j-IJQC,
volume = "104",
number = "1",
pages = "87--100",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20569",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 Apr 2005",
}
@Article{Tchougreeff:2005:I,
author = "Andrei L. Tchougr{\'e}eff",
title = "Introduction",
journal = j-IJQC,
volume = "104",
number = "2",
pages = "101--101",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20597",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:49 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Apr 2005",
}
@Article{Evarestov:2005:WFC,
author = "R. A. Evarestov and V. P. Smirnov and D. E. Usvyat",
title = "{Wannier} functions and chemical bonding in a slab
model: {MgO} (001) and {TiO$_2$} (110) surfaces",
journal = j-IJQC,
volume = "104",
number = "2",
pages = "102--109",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20407",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Jan 2005",
}
@Article{Evarestov:2005:LCE,
author = "R. A. Evarestov and V. P. Smirnov and I. I. Tupitsyn
and D. E. Usvyat",
title = "Local characteristics of the electronic structure of
{MgO}: {LCAO} and plane-wave calculations",
journal = j-IJQC,
volume = "104",
number = "2",
pages = "110--113",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20408",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Jan 2005",
}
@Article{Kalninsh:2005:SCT,
author = "K. K. Kalninsh and A. F. Podolsky",
title = "Structure of charge-transfer reaction complexes in
anionic polymerization of isoprene: {Quantum} chemical
calculations",
journal = j-IJQC,
volume = "104",
number = "2",
pages = "114--125",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20518",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Feb 2005",
}
@Article{Zakharov:2005:GLM,
author = "A. Yu Zakharov and M. A. Zakharov and V. V. Lebedev",
title = "Generalized lattice model of multicomponent
equilibrium and nonequilibrium systems",
journal = j-IJQC,
volume = "104",
number = "2",
pages = "126--132",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20409",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Dec 2004",
}
@Article{Zakharov:2005:STB,
author = "A. Yu. Zakharov and M. A. Zakharov and A. L. Udovsky
and H. A. J. Oonk",
title = "Statistical thermodynamics of binary systems with
variable valent states of one of the components",
journal = j-IJQC,
volume = "104",
number = "2",
pages = "133--142",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20509",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Feb 2005",
}
@Article{Yuryeva:2005:ESC,
author = "E. I. Yuryeva and R. N. Pletney and A. V. Skripov",
title = "Electronic structure, chemical binding, and elastic
properties of {M--H} interactions as calculated by the
{$ X_\alpha $--DV} method",
journal = j-IJQC,
volume = "104",
number = "2",
pages = "143--147",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20596",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Apr 2005",
}
@Article{Krasilnikov:2005:CNS,
author = "Vladimir V. Krasilnikov and Serge E. Savotchenko and
Alexander N. Nemtsev",
title = "Conditions and numerical simulation of dissipative
structure formation in imperfect double-component
reaction-diffusion systems",
journal = j-IJQC,
volume = "104",
number = "2",
pages = "148--156",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20562",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Mar 2005",
}
@Article{Pupyshev:2005:JTT,
author = "Vladimir I. Pupyshev",
title = "{Jahn--Teller} theorem and nodal points of wave
functions",
journal = j-IJQC,
volume = "104",
number = "2",
pages = "157--166",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20510",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Feb 2005",
}
@Article{Luzanov:2005:CSO,
author = "A. V. Luzanov and O. A. Zhikol",
title = "Collectivity, shell openness indices, and complexity
measures of multiconfigurational states: {Computations}
within full {CI} scheme",
journal = j-IJQC,
volume = "104",
number = "2",
pages = "167--180",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20511",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Feb 2005",
}
@Article{Ermakov:2005:FAT,
author = "A. I. Ermakov and V. Y. Mashutin and A. V.
Vishnjakov",
title = "Forms of adsorption and transition states of oxidation
of carbon monoxide by molecular oxygen and dissociation
of nitrogen monooxide, catalyzed by monovalent copper",
journal = j-IJQC,
volume = "104",
number = "2",
pages = "181--188",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20410",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Jan 2005",
}
@Article{Khohlova:2005:ESL,
author = "S. S. Khohlova and N. G. Lebedev and S. L. Bondarev
and V. N. Knyukshto and A. A. Turban and V. A.
Mikhailova and A. I. Ivanov",
title = "Electronic structure of laser dye {DCM} and its
derivatives",
journal = j-IJQC,
volume = "104",
number = "2",
pages = "189--196",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20457",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Jan 2005",
}
@Article{Dolin:2005:PHP,
author = "S. P. Dolin and A. A. Levin and T. Yu. Mikhailova and
M. V. Solin and A. B. Gavriluyk and E. V. Polyakov",
title = "Pseudospin {Hamiltonian} parameters evaluated with
regard to alkali metal ions in {K$_3$ (H\slash
D)(SO$_4$)$_2$} materials",
journal = j-IJQC,
volume = "104",
number = "2",
pages = "197--202",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20411",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Dec 2004",
}
@Article{Nemukhin:2005:QMM,
author = "A. V. Nemukhin and A. Yu. Rogachev and S. V. Konyukhov
and A. V. Bochenkova and A. A. Granovsky",
title = "{QM}\slash {MM} modeling of the structures and
properties of the $ \beta $-diketonate--based
lanthanide complexes",
journal = j-IJQC,
volume = "104",
number = "2",
pages = "203--213",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20412",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Jan 2005",
}
@Article{Stepanov:2005:PMB,
author = "Nikolai F. Stepanov and Alexei A. Kubasov and Yaroslav
V. Tikhii",
title = "Properties of methanol bound to a defect of zeolitic
structure",
journal = j-IJQC,
volume = "104",
number = "2",
pages = "214--222",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20512",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Feb 2005",
}
@Article{Titov:2005:TSM,
author = "A. V. Titov and N. S. Mosyagin and A. N. Petrov and T.
A. Isaev",
title = "Two-step method for precise calculation of core
properties in molecules",
journal = j-IJQC,
volume = "104",
number = "2",
pages = "223--239",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20418",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Dec 2004",
}
@Article{Carvalho:2005:EPA,
author = "Alexandre R. F. Carvalho and Andr{\'e} Melo",
title = "Energy partitioning in association processes",
journal = j-IJQC,
volume = "104",
number = "2",
pages = "240--248",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20419",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 Feb 2005",
}
@Article{Gurin:2005:ESS,
author = "V. S. Gurin",
title = "Endofullerenes with small silver and copper clusters",
journal = j-IJQC,
volume = "104",
number = "2",
pages = "249--255",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20563",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Mar 2005",
}
@Article{Volkov:2005:PEA,
author = "Alexey N. Volkov and Alexey Y. Timoshkin and Andrew V.
Suvorov",
title = "Pathways of electrophilic aromatic substitution
reactions catalyzed by group 13 trihalides: {An} ab
initio study",
journal = j-IJQC,
volume = "104",
number = "2",
pages = "256--260",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20420",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Dec 2004",
}
@Article{Arbuznikov:2005:LHE,
author = "Alexei V. Arbuznikov and Martin Kaupp",
title = "Localized hybrid exchange-correlation potentials for
{Kohn--Sham DFT} calculations of {NMR} and {EPR}
parameters",
journal = j-IJQC,
volume = "104",
number = "2",
pages = "261--271",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20513",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Feb 2005",
}
@Article{Slanina:2005:CSE,
author = "Zden{\v{e}}k Slanina and Shyi-Long Lee and Ludwik
Adamowicz and Filip Uhl{\'\i}k and Shigeru Nagase",
title = "Computed structure and energetics of {La@C$_{60}$}",
journal = j-IJQC,
volume = "104",
number = "2",
pages = "272--277",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20514",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Feb 2005",
}
@Article{Teng:2005:ESS,
author = "Qiwen Teng and Shi Wu",
title = "Electronic structures and spectra for triepoxides of
fullerene {C$_{78}$O$_3$}",
journal = j-IJQC,
volume = "104",
number = "3",
pages = "279--285",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20604",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:49 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Apr 2005",
}
@Article{Anandan:2005:QCS,
author = "K. Anandan and P. Kolandaivel and R. Kumaresan",
title = "Quantum chemical studies on molecular structural
conformations and hydrated forms of salicylamide and
{O}-hydroxybenzoyl cyanide",
journal = j-IJQC,
volume = "104",
number = "3",
pages = "286--298",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20559",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 Apr 2005",
}
@Article{Weiner:2005:COE,
author = "B. Weiner and J. V. Ortiz",
title = "Correlated one-electron wave functions",
journal = j-IJQC,
volume = "104",
number = "3",
pages = "299--327",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20607",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Apr 2005",
}
@Article{Berente:2005:EDS,
author = "Imre Berente and G{\'a}bor N{\'a}ray-Szab{\'o}",
title = "Energy decomposition scheme for combined ab initio
quantum mechanical \slash molecular mechanical
methods",
journal = j-IJQC,
volume = "104",
number = "3",
pages = "328--334",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20571",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 Apr 2005",
}
@Article{Reyes:2005:WAC,
author = "Abraham Reyes and Lioudmila Fomina and Lev Rumsh and
Serguei Fomine",
title = "Are water--aromatic complexes always stabilized due to
{$ \pi $--H} interactions? {LMP2} study",
journal = j-IJQC,
volume = "104",
number = "3",
pages = "335--341",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20558",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "9 Mar 2005",
}
@Article{Gogonea:2005:PES,
author = "Valentin Gogonea",
title = "Potential energy surface of the reaction of imidazole
with peroxynitrite: {Density} functional theory study",
journal = j-IJQC,
volume = "104",
number = "3",
pages = "342--353",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20603",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Apr 2005",
}
@Article{Monev:2005:CDP,
author = "Valentin Monev and Milena Spassova and Beno{\^\i}t
Champagne",
title = "Charge distributions in polyacetylene chains
containing a positively charged defect",
journal = j-IJQC,
volume = "104",
number = "3",
pages = "354--366",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20605",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Apr 2005",
}
@Article{Li:2005:TSR,
author = "Lai-Cai Li and Ping Deng and Yuan-Qiang Zhu and Dong
Zha and An-Min Tian and Ming-Hou Xu and Ning-Bew Wong",
title = "Theoretical study on the reaction mechanism and
thermodynamics of tin oxidation by oxygen species and
chlorine species",
journal = j-IJQC,
volume = "104",
number = "3",
pages = "367--372",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20570",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 Apr 2005",
}
@Article{Zhang:2005:TSRa,
author = "Aihua Zhang and Kun Liu and Lan Li and Siyu Ma and
Zonghe Li",
title = "Theoretical study of the ring-closing reaction of
{5$^\prime $-AMP} to {cAMP} and {H$_2$O} in the gas
phase",
journal = j-IJQC,
volume = "104",
number = "3",
pages = "373--378",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20572",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Apr 2005",
}
@Article{Alexeev:2005:YAT,
author = "Yuri Alexeev and Theresa L. Windus and Chang-Guo Zhan
and David A. Dixon",
title = "{Yuri Alexeev, Theresa L. Windus, Chang-Guo Zhan,
David A. Dixon, Erratum to ``Accurate heats of
formation and acidities for H$_3$PO$_4$, H$_2$SO$_4$,
and H$_2$CO$_3$ from ab initio electronic structure
calculations,'' International Journal of Quantum
Chemistry (2005) 102(5) 775--784}",
journal = j-IJQC,
volume = "104",
number = "3",
pages = "379--380",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20698",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
note = "See \cite{Alexeev:2005:AHF}.",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 May 2005",
}
@Article{Mavridis:2005:P,
author = "Aristides Mavridis",
title = "Preface",
journal = j-IJQC,
volume = "104",
number = "4",
pages = "381--381",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20624",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:49 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 Apr 2005",
}
@Article{Anonymous:2005:LPc,
author = "Anonymous",
title = "List of the participants",
journal = j-IJQC,
volume = "104",
number = "4",
pages = "382--386",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20642",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Apr 2005",
}
@Article{Hubac:2005:MBW,
author = "I. Huba{\v{c}} and P. Mach and S. Wilson",
title = "Multireference {Brillouin--Wigner} coupled cluster
{(MR-BWCC)} theory applied to the {H8} model:
{Comparison} with {CCSD(T)} theory",
journal = j-IJQC,
volume = "104",
number = "4",
pages = "387--396",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20632",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 May 2005",
}
@Article{Maruani:2005:AER,
author = "J. Maruani and A. I. Kuleff and D. P. Chong and C.
Bonnelle",
title = "Ansatz for the evaluation of the relativistic
contributions to core ionization energies in complex
molecules involving heavy atoms",
journal = j-IJQC,
volume = "104",
number = "4",
pages = "397--410",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20622",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 May 2005",
}
@Article{Lefebvre:2005:TDQ,
author = "R. Lefebvre",
title = "Transmissivity and degeneracy of quasi-energies",
journal = j-IJQC,
volume = "104",
number = "4",
pages = "411--417",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20634",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 May 2005",
}
@Article{Xiong:2005:AAW,
author = "Z. Xiong and M. I. Velgakis and N. C. Bacalis",
title = "Analytic atomic wave functions of {NMCSCF} quality:
{Applications}",
journal = j-IJQC,
volume = "104",
number = "4",
pages = "418--429",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20638",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 May 2005",
}
@Article{Quiney:2005:LPQ,
author = "H. M. Quiney and S. Wilson",
title = "Literate programming in quantum chemistry: {A} simple
example",
journal = j-IJQC,
volume = "104",
number = "4",
pages = "430--445",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20641",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 May 2005",
}
@Article{Charro:2005:CIU,
author = "E. Charro and I. Mart{\'\i}n",
title = "Complementary investigations using the {MCDF} and
{RQDO} methods",
journal = j-IJQC,
volume = "104",
number = "4",
pages = "446--457",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20631",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 May 2005",
}
@Article{Kardahakis:2005:MCI,
author = "Stavros Kardahakis and Ji{\v{r}}{\'\i} Pittner and
Petr {\v{C}}{\'a}rsky and Aristides Mavridis",
title = "Multireference configuration interaction and
coupled-cluster calculations on the {X\,$^3 \Sigma^-$},
{a\,$^1 \Delta $}, and {b\,$^1 \Sigma^+$} states of the
{NF} molecule",
journal = j-IJQC,
volume = "104",
number = "4",
pages = "458--467",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20618",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Apr 2005",
}
@Article{Kaplan:2005:CSE,
author = "I. G. Kaplan and C. C. D{\'\i}az",
title = "Comparative study of the electron affinities of
beryllium and magnesium dimers and trimers",
journal = j-IJQC,
volume = "104",
number = "4",
pages = "468--474",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20633",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 Apr 2005",
}
@Article{Nicolaides:2005:EHS,
author = "Athanassios Nicolaides",
title = "Effect of halogen substitution on p-
phenylenebiscarbene",
journal = j-IJQC,
volume = "104",
number = "4",
pages = "475--481",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20619",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Apr 2005",
}
@Article{Metropoulos:2005:GCI,
author = "Aristophanes Metropoulos",
title = "Generation of the {C$_2$H$_3$O$^+$} ion in reactions
of {O($^3$P)} with 2-butyne",
journal = j-IJQC,
volume = "104",
number = "4",
pages = "482--485",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20621",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Apr 2005",
}
@Article{Malinovskaya:2005:CLE,
author = "Svetlana V. Malinovskaya",
title = "Cooperative laser--electron--nuclear processes: {QED}
calculation of a spectrum of electron--nuclear $ \gamma
$-transitions of a nucleus in the neutral atom",
journal = j-IJQC,
volume = "104",
number = "4",
pages = "486--490",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20635",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 May 2005",
}
@Article{Soriano-Correa:2005:EPP,
author = "Catalina Soriano-Correa and Ang{\'e}lica Raya and Juan
F. S{\'a}nchez-Ruiz and Rodolfo O. Esquivel",
title = "Electronic and physicochemical properties of selected
nitrofurans: {A} theoretical study",
journal = j-IJQC,
volume = "104",
number = "4",
pages = "491--496",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20625",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
note = "See erratum \cite{Soriano-Correa:2006:EEP}.",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 May 2005",
}
@Article{Tzeli:2005:CXL,
author = "Demeter Tzeli and Aristides Mavridis",
title = "{CH(X\,$^2 \Pi $, a\,$^4 \Sigma^-$) \ldots OH$_2$ and
CH$_2$ ({\~X}\,$^3$B$_1$, {\~a}\,$^1$A$_1$) \ldots
OH$_2$} interactions. {A} first principles
investigation",
journal = j-IJQC,
volume = "104",
number = "4",
pages = "497--511",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20637",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 May 2005",
}
@Article{Glushkov:2005:QSM,
author = "Alexander V. Glushkov and Svetlana V. Malinovskaya and
Iryna M. Shpinareva and Valya P. Kozlovskaya and Vlad
I. Gura",
title = "Quantum stochastic modeling energy transfer and effect
of rotational and {V-T} relaxation on multiphoton
excitation and dissociation for {CF$_3$Br} molecules",
journal = j-IJQC,
volume = "104",
number = "4",
pages = "512--516",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20626",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 May 2005",
}
@Article{Velasco:2005:MSP,
author = "A. M. Velasco and I. Mart{\'\i}n and C. Lav{\'\i}n",
title = "{MQDO} study of photoionization cross-sections for
carbon monoxide",
journal = j-IJQC,
volume = "104",
number = "4",
pages = "517--521",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20627",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 May 2005",
}
@Article{Martin:2005:MQD,
author = "I. Mart{\'\i}n and E. Mayor and A. M. Velasco",
title = "Molecular quantum defect orbital {(MQDO)} calculation
of the photoionization of {CF$_3$X (X $=$ Br, I)}:
{Study} of ligand substitution effects",
journal = j-IJQC,
volume = "104",
number = "4",
pages = "522--529",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20628",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 May 2005",
}
@Article{Telmini:2005:RMQ,
author = "M. Telmini and S. Bezzaouia and Ch. Jungen",
title = "{R}-matrix quantum defects of molecular hydrogen",
journal = j-IJQC,
volume = "104",
number = "4",
pages = "530--537",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20639",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 May 2005",
}
@Article{Theophilou:2005:DEP,
author = "Andreas K. Theophilou and Vitaly Glushkov",
title = "{DFT} with effective potential expressed as a mapping
of the external potential: {Applications} to
closed-shell molecules",
journal = j-IJQC,
volume = "104",
number = "4",
pages = "538--550",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20640",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 May 2005",
}
@Article{Senent:2005:ISF,
author = "M. L. Senent and M. Villa and R.
Dom{\'\i}nguez-G{\'o}mez and A. Fern{\'a}ndez-Clavero",
title = "Ab initio study of the far infrared spectrum of
glycine",
journal = j-IJQC,
volume = "104",
number = "4",
pages = "551--561",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20629",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 May 2005",
}
@Article{Glushkov:2005:CQA,
author = "Alexander V. Glushkov and Sergey V. Ambrosov and
Andrey V. Loboda and Elena P. Gurnitskaya and Georgy P.
Prepelitsa",
title = "Consistent {QED} approach to calculation of
electron-collision excitation cross sections and
strengths: {Ne}-like ions",
journal = j-IJQC,
volume = "104",
number = "4",
pages = "562--569",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20636",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 May 2005",
}
@Article{Coudray:2005:IPM,
author = "C. Coudray",
title = "Ionization potentials of {MgO} clusters containing a
substitutional atom",
journal = j-IJQC,
volume = "104",
number = "4",
pages = "570--577",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20617",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Apr 2005",
}
@Article{Kozmutza:2005:TIW,
author = "Cornelia Kozmutza and Ern{\H{o}} Tfirst",
title = "Theoretical investigation of weakly interacting
molecular systems using the virial theorem",
journal = j-IJQC,
volume = "104",
number = "4",
pages = "578--585",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20620",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:49 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Apr 2005",
}
@Article{Champagne:2005:IMV,
author = "Beno{\^\i}t Champagne and Yngve {\"O}hrn",
title = "Introduction: {Modeling} vibrational spectroscopies",
journal = j-IJQC,
volume = "104",
number = "5",
pages = "587--588",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20680",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:50 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 May 2005",
}
@Article{Makowski:2005:FCJ,
author = "Marcin Makowski and Marek T. Pawlikowski",
title = "{Franck--Condon} and {Jahn--Teller} effects in the {E}
state of {(CO)} molecule. {Resonance} and preresonance
{Raman} study in terms of time-dependent density
functional theory: {New} insight into an old story",
journal = j-IJQC,
volume = "104",
number = "5",
pages = "589--601",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20519",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:50 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Feb 2005",
}
@Article{Kelley:2005:RRH,
author = "Anne Myers Kelley",
title = "Resonance {Raman} and hyper-{Raman} spectroscopy of
organic chromophores for second-order nonlinear
optics",
journal = j-IJQC,
volume = "104",
number = "5",
pages = "602--615",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20520",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:50 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Feb 2005",
}
@Article{Choi:2005:AIV,
author = "Jun-Ho Choi and Seungsoo Hahn and Minhaeng Cho",
title = "Amide {I IR}, {VCD}, and 2d {IR} spectra of
isotope-labeled $ \alpha $-helix in liquid water:
{Numerical} simulation studies",
journal = j-IJQC,
volume = "104",
number = "5",
pages = "616--634",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20543",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:50 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Mar 2005",
}
@Article{Ortiz:2005:SDS,
author = "R. Ponce Ortiz and R. Malav{\'e} Osuna and M. C. Ruiz
Delgado and J. Casado and S. A. Jenekhe and V.
Hernandez and J. T. Lopez Navarrete",
title = "Spectroscopic and {DFT} studies of donor--acceptor
molecules containing phenylquinoline and phenothiazine
moieties in various redox states",
journal = j-IJQC,
volume = "104",
number = "5",
pages = "635--644",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20521",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:50 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Apr 2005",
}
@Article{Wolff:2005:ASD,
author = "Stephen K. Wolff",
title = "Analytical second derivatives in the {Amsterdam}
density functional package",
journal = j-IJQC,
volume = "104",
number = "5",
pages = "645--659",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20653",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:50 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 May 2005",
}
@Article{Zalesny:2005:PRS,
author = "Robert Zale{\'s}ny and Wojciech Bartkowiak",
title = "Performance of the reduced-size polarized {Z3PolX}
basis set in calculations of vibrational
polarizabilities, infrared, and {Raman} intensities:
{Application} to formaldehyde molecule",
journal = j-IJQC,
volume = "104",
number = "5",
pages = "660--666",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20652",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:50 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 May 2005",
}
@Article{Christiansen:2005:BVS,
author = "Ove Christiansen and Josep M. Luis",
title = "Beyond vibrational self-consistent-field methods:
{Benchmark} calculations for the fundamental vibrations
of ethylene",
journal = j-IJQC,
volume = "104",
number = "5",
pages = "667--680",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20615",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:50 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 May 2005",
}
@Article{Arenas:2005:UCS,
author = "Juan F. Arenas and Juan Soto and Daniel Pelaez and
David J. Fernandez and Juan C. Otero",
title = "Understanding complex surface-enhanced {Raman}
scattering, using quantum chemical calculations",
journal = j-IJQC,
volume = "104",
number = "5",
pages = "681--694",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20522",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:50 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Mar 2005",
}
@Article{Hug:2005:VOA,
author = "Werner Hug and Jacques Haesler",
title = "Is the vibrational optical activity of
{(R)-[$^2$H$_1$,$^2$H$_2$,$^2$H$_3$]}-neopentane
measurable?",
journal = j-IJQC,
volume = "104",
number = "5",
pages = "695--715",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20600",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:50 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 Apr 2005",
}
@Article{Cappelli:2005:ILD,
author = "Chiara Cappelli and Stefano Corni and Benedetta
Mennucci and Jacopo Tomasi and Roberto Cammi",
title = "Infrared linear dichroism in stretched films:
{Quantum} mechanical approach within the polarizable
continuum model",
journal = j-IJQC,
volume = "104",
number = "5",
pages = "716--726",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20523",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:50 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Feb 2005",
}
@Article{Quinet:2005:VSD,
author = "Olivier Quinet",
title = "Vibrational spectroscopies: {Description} of general
analytical {TDHF} schemes for their simulation",
journal = j-IJQC,
volume = "104",
number = "5",
pages = "727--743",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20524",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:50 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Mar 2005",
}
@Article{Cappelli:2005:EEV,
author = "Chiara Cappelli and Susanna Monti and Antonio Rizzo",
title = "Effect of the environment on vibrational infrared and
circular dichroism spectra of (s)-proline",
journal = j-IJQC,
volume = "104",
number = "5",
pages = "744--757",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20545",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:50 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Mar 2005",
}
@Article{Taketsugu:2005:VAA,
author = "Tetsuya Taketsugu and Kiyoshi Yagi and Mark S.
Gordon",
title = "A vibrational analysis of the 7-azaindole-water
complex: {Anharmonicities} using the quartic force
field",
journal = j-IJQC,
volume = "104",
number = "5",
pages = "758--772",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20544",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:50 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Mar 2005",
}
@Article{Gohaud:2005:AVS,
author = "Neil Gohaud and Didier Begue and Claude Pouchan",
title = "Accurate vibrational spectra of methylpotassium using
a hybrid {CCSD(t)\slash b3LYP} approach and a
variational treatment",
journal = j-IJQC,
volume = "104",
number = "5",
pages = "773--781",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20584",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:50 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 Apr 2005",
}
@Article{Dreyer:2005:DFT,
author = "Jens Dreyer",
title = "Density functional theory simulations of
two-dimensional infrared spectra for hydrogen-bonded
acetic acid dimers",
journal = j-IJQC,
volume = "104",
number = "5",
pages = "782--793",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20598",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:50 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Apr 2005",
}
@Article{DeWaele:2005:ASE,
author = "V. {De Waele} and G. Buntinx and J-P. Flament and O.
Poizat",
title = "Asymmetric structure for the excited {S$_1$} state of
2,2$^\prime $-bipyridine evidenced by picosecond
time-resolved resonance {Raman} experiments and ab
initio calculation",
journal = j-IJQC,
volume = "104",
number = "5",
pages = "794--807",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20599",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:50 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Apr 2005",
}
@Article{Fileti:2005:CIS,
author = "Eudes E. Fileti and Sylvio Canuto",
title = "Calculated infrared spectra of hydrogen-bonded
methanol--water, water--methanol, and
methanol--methanol complexes",
journal = j-IJQC,
volume = "104",
number = "5",
pages = "808--815",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20585",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:50 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Apr 2005",
}
@Article{Pecul:2005:ICV,
author = "Magdalena Pecul and Kenneth Ruud",
title = "Ab initio calculation of vibrational {Raman} optical
activity",
journal = j-IJQC,
volume = "104",
number = "5",
pages = "816--829",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20601",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:50 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Apr 2005",
}
@Article{Boese:2005:AVD,
author = "A. Daniel Boese and Wim Klopper and Jan M. L. Martin",
title = "Assessment of various density functionals and basis
sets for the calculation of molecular anharmonic force
fields",
journal = j-IJQC,
volume = "104",
number = "5",
pages = "830--845",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20644",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:50 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 May 2005",
}
@Article{Szekeres:2005:FFS,
author = "Zsolt Szekeres and Thomas Exner and Paul G. Mezey",
title = "Fuzzy fragment selection strategies, basis set
dependence and {HF--DFT} comparisons in the
applications of the {ADMA} method of macromolecular
quantum chemistry",
journal = j-IJQC,
volume = "104",
number = "6",
pages = "847--860",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20616",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:50 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 May 2005",
}
@Article{Roy:2005:SSS,
author = "Amlan K. Roy",
title = "Studies on some singular potentials in quantum
mechanics",
journal = j-IJQC,
volume = "104",
number = "6",
pages = "861--870",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20608",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:50 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
note = "See erratum \cite{Roy:2005:EAK}.",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 May 2005",
}
@Article{Yeager:2005:AMS,
author = "Danny L. Yeager and Manoj K. Mishra",
title = "Algebraic modifications to second quantization for
non-{Hermitian} complex scaled {Hamiltonians} with
application to a quadratically convergent
multiconfigurational self-consistent field method",
journal = j-IJQC,
volume = "104",
number = "6",
pages = "871--879",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20612",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:50 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 May 2005",
}
@Article{Marmorino:2005:LBW,
author = "M. G. Marmorino",
title = "Lower bounds to the {Weizs{\"a}cker} energy",
journal = j-IJQC,
volume = "104",
number = "6",
pages = "880--884",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20611",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:50 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 May 2005",
}
@Article{Capozziello:2005:CTU,
author = "S. Capozziello and A. Lattanzi",
title = "Chiral tetrahedrons as unitary quaternions:
{Molecules} and particles under the same standard?",
journal = j-IJQC,
volume = "104",
number = "6",
pages = "885--893",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20613",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:50 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 May 2005",
}
@Article{Maji:2005:QDR,
author = "Kaushik Maji and S. P. Bhattacharyya",
title = "Quantum dynamics of relaxation of a pair of coupled
{Morse} oscillators: {Effects} of mass and electrical
asymmetries",
journal = j-IJQC,
volume = "104",
number = "6",
pages = "894--902",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20647",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:50 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 May 2005",
}
@Article{Sil:2005:EDPb,
author = "A. N. Sil and B. Saha and P. K. Mukherjee",
title = "Effect of dense plasma on the spectral properties of
hydrogenic ions",
journal = j-IJQC,
volume = "104",
number = "6",
pages = "903--910",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20610",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:50 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 May 2005",
}
@Article{Orimoto:2005:NBC,
author = "Yuuichi Orimoto and Kazunari Naka and Yuriko Aoki",
title = "{NBO}-based {CI\slash MP} through-space\slash bond
interaction analysis and its application to
stereoelectronic effects in {S$_N$} 2 reactions",
journal = j-IJQC,
volume = "104",
number = "6",
pages = "911--918",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20614",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:50 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 May 2005",
}
@Article{Licona:2005:IDF,
author = "R. Licona and J. F. Rivas-Silva",
title = "Ab initio density functional study of {MgO} (001)
surface with topological defects",
journal = j-IJQC,
volume = "104",
number = "6",
pages = "919--928",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20578",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:50 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 May 2005",
}
@Article{Qian:2005:EEP,
author = "Zhixin Qian and Viraht Sahni",
title = "Exact electronic properties in the classically
forbidden region of a metal surface",
journal = j-IJQC,
volume = "104",
number = "6",
pages = "929--945",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20609",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:50 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 May 2005",
}
@Article{Putz:2005:MAE,
author = "Mihai V. Putz",
title = "{Markovian} approach of the electron localization
functions",
journal = j-IJQC,
volume = "105",
number = "1",
pages = "1--11",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20645",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:50 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 May 2005",
}
@Article{Ma:2005:VTE,
author = "Dong-Xia Ma and Neng-Wu Zheng and Jing Fan",
title = "Variational treatment on the energy of the
{He}-sequence ground state with weakest bound electron
potential model theory",
journal = j-IJQC,
volume = "105",
number = "1",
pages = "12--17",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20671",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:50 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 May 2005",
}
@Article{Perrine:2005:QPA,
author = "Trilisa M. Perrine and Rajat K. Chaudhuri and Karl F.
Freed",
title = "Quadratic {Pad{\'e}} approximants and the intruder
state problem of multireference perturbation methods",
journal = j-IJQC,
volume = "105",
number = "1",
pages = "18--33",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20648",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:50 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 May 2005",
}
@Article{Harris:2005:IET,
author = "Frank E. Harris",
title = "Improving the efficiency of table-driven {CI}",
journal = j-IJQC,
volume = "105",
number = "1",
pages = "34--36",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20667",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:50 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 May 2005",
}
@Article{Yan:2005:EPS,
author = "Li-Kai Yan and Zhong-Min Su and Ke Tan and Min Zhang
and Lun-Yu Qu and Rong-Shun Wang",
title = "Electronic properties of {Strandberg} anions: {A DFT}
study of {[X$_2$Mo$_5$O$_{23}$]}$^{n-}$, {(X = P$^V$,
S$^{VI}$, As$^V$, Se$^{VI}$)}, and
{[(RP)$_2$Mo$_5$O$_{21}$]}$^{4-}$ {(R $=$ H, CH$_3$,
C$_2$H$_5$)}",
journal = j-IJQC,
volume = "105",
number = "1",
pages = "37--42",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20675",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:50 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 May 2005",
}
@Article{Midda:2005:BDF,
author = "S. Midda and N. C. Bera and A. K. Das",
title = "{B3LYP} density functional study on spectroscopic
properties of {CuO$^-$} and {CuS$^-$}",
journal = j-IJQC,
volume = "105",
number = "1",
pages = "43--47",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20673",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:50 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
note = "See comment \cite{Maroulis:2006:CBD}.",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 May 2005",
}
@Article{Qiu:2005:TSS,
author = "Ling Qiu and He Ming Xiao and Xue Hai Ju and Xue Dong
Gong",
title = "Theoretical study of the structures and properties of
cyclic nitramines: {Tetranitrotetraazadecalin (TNAD)}
and its isomers",
journal = j-IJQC,
volume = "105",
number = "1",
pages = "48--56",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20674",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:50 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 May 2005",
}
@Article{Zhang:2005:TSRb,
author = "Jie Zhang and Shengyu Feng and Dacheng Feng and Ju
Xie",
title = "Theoretical study of 1,2-rearrangement in
silylmethanethiol",
journal = j-IJQC,
volume = "105",
number = "1",
pages = "57--65",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20676",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:50 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 May 2005",
}
@Article{Liu:2005:TSH,
author = "Shu-Zhen Liu and Hong-Qi Wang and Zheng-Yu Zhou and
Xiu-Li Dong and Xiao-Li Gong",
title = "Theoretical study of helical structure caused by
chirality of cysteine dimer",
journal = j-IJQC,
volume = "105",
number = "1",
pages = "66--73",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20677",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:50 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 May 2005",
}
@Article{Szekeres:2005:GOC,
author = "Zs. Szekeres and F. Bog{\'a}r and F. Bartha and J.
Ladik",
title = "Geometry optimization of the cytosine molecules in a
cytosine stack using the {B3LYP} crystal orbital
method",
journal = j-IJQC,
volume = "105",
number = "1",
pages = "74--78",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20679",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:50 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 May 2005",
}
@Article{Takada:2005:HDS,
author = "Tomoya Takada and Hiroto Tachikawa",
title = "Hybrid {DFT} study of the hyperfine coupling constants
of methyl radicals in model matrix lattices",
journal = j-IJQC,
volume = "105",
number = "1",
pages = "79--83",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20646",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:50 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 May 2005",
}
@Article{Panda:2005:TEE,
author = "Anirban Panda and Sambhu N. Datta",
title = "Transport of excitation energy in a molecular
aggregate. {VIII}. {Numerical} simulation of exciton
processes in thylakoid membrane",
journal = j-IJQC,
volume = "105",
number = "1",
pages = "84--98",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20630",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:50 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 May 2005",
}
@Article{Roy:2005:EAK,
author = "Amlan K. Roy",
title = "Erratum: {Amlan K. Roy, ``Studies on some singular
potentials in quantum mechanics,'' International
Journal of Quantum Chemistry (2005) {{\bf 104}}(6)
861--870}",
journal = j-IJQC,
volume = "105",
number = "1",
pages = "99--99",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20768",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:50 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
note = "See \cite{Roy:2005:SSS}.",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Aug 2005",
}
@Article{Maji:2005:QDS,
author = "Kaushik Maji and S. P. Bhattacharyya",
title = "Quantum dynamics of a system of coupled nonlinear
oscillators: {Spectral} and information entropy-based
analysis",
journal = j-IJQC,
volume = "105",
number = "2",
pages = "101--107",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20694",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:50 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Jun 2005",
}
@Article{Luo:2005:CIE,
author = "Xiaoling Luo and Dianyong Tang and Ming Li",
title = "Computational investigation of enantio- and
regioselectivity of rhodium-catalyzed asymmetric
hydroformylation of vinyl formate with {CHIRAPHOS}-type
ligand",
journal = j-IJQC,
volume = "105",
number = "2",
pages = "108--123",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20696",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:50 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Jun 2005",
}
@Article{Yan:2005:MPG,
author = "Weigen Yan and Yeong-Nan Yeh and Fuji Zhang",
title = "On the matching polynomials of graphs with small
number of cycles of even length",
journal = j-IJQC,
volume = "105",
number = "2",
pages = "124--130",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20670",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:50 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 May 2005",
}
@Article{Yan:2005:OCT,
author = "Weigen Yan and Yeong-Nan Yeh and Fuji Zhang",
title = "Ordering the complements of trees by the number of
maximum matchings",
journal = j-IJQC,
volume = "105",
number = "2",
pages = "131--141",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20688",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:50 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Jun 2005",
}
@Article{Chang:2005:GSF,
author = "Y. F. Chang and J. P. Zhang and H. Sun and B. Hong and
Z. An and R. S. Wang",
title = "Geometry and stability of fullerene cages: {C$_{24}$}
to {C$_{70}$}",
journal = j-IJQC,
volume = "105",
number = "2",
pages = "142--147",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20691",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:50 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Jun 2005",
}
@Article{Fang:2005:DFT,
author = "Guo-Yong Fang and Li-Na Xu and Xin-Gen Hu and Xin-Hua
Li",
title = "Density functional theory study of the interaction
between 3-nitro-1,2,4-triazole-5-one and ammonia",
journal = j-IJQC,
volume = "105",
number = "2",
pages = "148--153",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20692",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:50 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Jun 2005",
}
@Article{Yang:2005:TSM,
author = "Guanghui Yang and Li Yao and Xin Zhang and Qingtian
Meng and Ke-Li Han",
title = "Theoretical study of the mechanism for spin-forbidden
quenching process {O($^1$D) $+$ CO$_2$ ($^1 \Sigma $) $
\rightarrow $ O($^3$P) $+$ CO$_2$ ($^1 \Sigma $)}",
journal = j-IJQC,
volume = "105",
number = "2",
pages = "154--159",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20672",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:50 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 May 2005",
}
@Article{Eriksson:2005:MBP,
author = "O. Eriksson and J. M. Wills and M. Colarieti-Tosti and
S. Leb{\`e}gue and A. Grechnev",
title = "Many-body projector orbitals for electronic structure
theory of strongly correlated electrons",
journal = j-IJQC,
volume = "105",
number = "2",
pages = "160--165",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20669",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:50 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Jun 2005",
}
@Article{Chandrakumar:2005:ISP,
author = "K. R. S. Chandrakumar and Tapan K. Ghanty and Swapan
K. Ghosh",
title = "Ab initio studies on the polarizability of lithium
clusters: {Some} unusual results",
journal = j-IJQC,
volume = "105",
number = "2",
pages = "166--173",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20678",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:50 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 May 2005",
}
@Article{Mota:2005:AAZ,
author = "Claudio J. A. Mota and Daniel L. Bhering and Alejandro
Ram{\'\i}rez-Sol{\'\i}s",
title = "Activation of alkanes on zeolites: {A DFT} study of
hydride abstraction and dehydrogenation on
extra-framework aluminum species",
journal = j-IJQC,
volume = "105",
number = "2",
pages = "174--185",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20668",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:50 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 May 2005",
}
@Article{Song:2005:HBC,
author = "Lianxiang Song and Yuxiang Bu and Ping Li",
title = "Hydrogen bond character and proton transfer behavior
in water--thiophenol clusters and their cation
radicals: {Insight} into water number size dependence",
journal = j-IJQC,
volume = "105",
number = "2",
pages = "186--198",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20697",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:50 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Jun 2005",
}
@Article{Boudreaux:2005:EBB,
author = "E. A. Boudreaux and E. Baxter",
title = "Erratum: {E. A. Boudreaux and E. Baxter, ``More
QR-SCMEH-MO calculations on group VIB transition metal
molecules, M$_2$ (M $=$ Cr, Mo, W, Sg) valence and
valence-core effects,'' International Journal of
Quantum Chemistry (2004) {{\bf 100}}(6) 1170--1178}",
journal = j-IJQC,
volume = "105",
number = "2",
pages = "199--199",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20788",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:50 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
note = "See \cite{Boudreaux:2004:MQS}.",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Aug 2005",
}
@Article{Mandal:2005:CUP,
author = "Bholanath Mandal and Kakali Datta and Manas Banerjee
and Asok K. Mukherjee",
title = "Construction and utilisation of planar graphs of two
series of {IPR} fullerenes through the use of threefold
rotational symmetry",
journal = j-IJQC,
volume = "105",
number = "3",
pages = "201--208",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20693",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:50 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Jun 2005",
}
@Article{Puzari:2005:QDI,
author = "Panchanan Puzari and Biplab Sarkar and Satrajit
Adhikari",
title = "Quantum dynamics of inelastic scattering with a moving
grid",
journal = j-IJQC,
volume = "105",
number = "3",
pages = "209--224",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20666",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:50 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Jul 2005",
}
@Article{Gotoh:2005:FSD,
author = "Masashi Gotoh and Masanori Tachikawa and Kotaro Ryuo
and Kotoku Sasagane and Kazunari Suzuki and Kazuhide
Mori and Shinichiro Nakamura",
title = "The first and second derivative matrices in the random
phase approximation scheme by using the {Lagrangian}
technique",
journal = j-IJQC,
volume = "105",
number = "3",
pages = "225--231",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20695",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:50 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Jun 2005",
}
@Article{Gineityte:2005:LMO,
author = "V. Gineityte",
title = "Localized molecular orbitals in the {H{\"u}ckel} model
of perturbed alternant hydrocarbons and their relation
to the charge--bond order matrix",
journal = j-IJQC,
volume = "105",
number = "3",
pages = "232--245",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20689",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:50 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Jun 2005",
}
@Article{Panin:2005:EFS,
author = "A. I. Panin",
title = "Electronic {Fock} spaces: {Phase} prefactors and new
algebraic structure",
journal = j-IJQC,
volume = "105",
number = "3",
pages = "246--259",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20731",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:50 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Jul 2005",
}
@Article{Silva:2005:DCS,
author = "Gustavo R. Silva and Itamar {Borges, Jr.} and Jose D.
Figueroa-Villar",
title = "{DFT} conformational studies of the {HI-6} molecule",
journal = j-IJQC,
volume = "105",
number = "3",
pages = "260--269",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20700",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:50 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Jun 2005",
}
@Article{Ghosh:2005:CQM,
author = "Dulal C. Ghosh and Soma Bhattacharyya",
title = "Computation of quantum mechanical hybridization and
dipole correlation of the electronic structure of the
{F$_3$B--NH$_3$} supermolecule",
journal = j-IJQC,
volume = "105",
number = "3",
pages = "270--279",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20690",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:50 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Jun 2005",
}
@Article{Huda:2005:ISM,
author = "M. N. Huda and A. K. Ray",
title = "Ab initio study of molecular oxygen adsorption on {Pu}
(111) surface",
journal = j-IJQC,
volume = "105",
number = "3",
pages = "280--291",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20701",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:50 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Jul 2005",
}
@Article{Nivesanond:2005:ICI,
author = "Kanda Nivesanond and Anik Peeters and Dirk Lamoen and
Christian {Van Alsenoy}",
title = "Ab initio calculation of the interaction energy in the
{P2} binding pocket of {HIV-1} protease",
journal = j-IJQC,
volume = "105",
number = "3",
pages = "292--299",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20724",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:50 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Jul 2005",
}
@Article{Leszczynski:2005:P,
author = "Jerzy Leszczynski",
title = "Preface",
journal = j-IJQC,
volume = "105",
number = "4",
pages = "301--301",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20705",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:50 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Jun 2005",
}
@Article{Varga:2005:HBP,
author = "Zolt{\'a}n Varga and Attila Kov{\'a}cs",
title = "Hydrogen bonding in peptide secondary structures",
journal = j-IJQC,
volume = "105",
number = "4",
pages = "302--312",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20706",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:50 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Jun 2005",
}
@Article{Freeman:2005:REC,
author = "Fillmore Freeman and Bagrat A. Shainyan",
title = "Relative energies of conformations and sulfinyl
oxygen-induced pentacoordination at silicon in 4-bromo-
and 4,4-dibromo-4-silathiacyclohexane 1-oxide: {A}
computational study",
journal = j-IJQC,
volume = "105",
number = "4",
pages = "313--324",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20707",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:50 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Jul 2005",
}
@Article{Michalkova:2005:TSA,
author = "A. Michalkova and L. D. Johnson and L. Gorb and O. A.
Zhikol and O. V. Shishkin and J. Leszczynski",
title = "Theoretical study of adsorption of methyl tert-butyl
ether on broken clay minerals surfaces",
journal = j-IJQC,
volume = "105",
number = "4",
pages = "325--340",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20708",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:50 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Jun 2005",
}
@Article{Politzer:2005:CPS,
author = "Peter Politzer and Yuguang Ma and Pat Lane and Monica
C. Concha",
title = "Computational prediction of standard gas, liquid, and
solid-phase heats of formation and heats of
vaporization and sublimation",
journal = j-IJQC,
volume = "105",
number = "4",
pages = "341--347",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20709",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:50 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Jul 2005",
}
@Article{Sainudeen:2005:NOP,
author = "Zuhail Sainudeen and Paresh Chandra Ray",
title = "Nonlinear optical properties of ionic {NLO}
chromophores: {An} attempt to bridge the gap between
computation and experiment",
journal = j-IJQC,
volume = "105",
number = "4",
pages = "348--358",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20710",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:50 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Jul 2005",
}
@Article{Zhou:2005:APS,
author = "Jian-Ge Zhou and Frank Hagelberg",
title = "Adsorption of 1-propanol on the {Si(100)} surface",
journal = j-IJQC,
volume = "105",
number = "4",
pages = "359--367",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20711",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:50 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Jul 2005",
}
@Article{Zhanpeisov:2005:DFTa,
author = "N. U. Zhanpeisov and S. Nishio and H. Fukumura",
title = "Density functional theory study of vibrational
properties of the 3,4,9,10-perylene tetracarboxylic
dianhydride {(PTCDA)} molecule: {IR}, {Raman}, and
{UV}-vis spectra",
journal = j-IJQC,
volume = "105",
number = "4",
pages = "368--375",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20712",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:50 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Jul 2005",
}
@Article{Zhanpeisov:2005:DFTb,
author = "N. U. Zhanpeisov and K. Ohta and S. Kajimoto and J.
Hobley and K. Hatanaka and H. Fukumura",
title = "Density functional theory study of the origin of {IR}
and {Raman} band shifts in {H}-bond complexes of
triethylamine with water",
journal = j-IJQC,
volume = "105",
number = "4",
pages = "376--386",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20713",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:50 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Jul 2005",
}
@Article{Shukla:2005:TDD,
author = "M. K. Shukla and Jerzy Leszczynski",
title = "Time-dependent density functional theory {(TD-DFT)}
study of the excited state proton transfer in
hypoxanthine",
journal = j-IJQC,
volume = "105",
number = "4",
pages = "387--395",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20714",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:50 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Jul 2005",
}
@Article{Huang:2005:NMR,
author = "Ming-Ju Huang and Ken S. Lee and Sharon J. Hurley",
title = "Nuclear magnetic resonance spectral analysis and
molecular properties of berberine",
journal = j-IJQC,
volume = "105",
number = "4",
pages = "396--409",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20715",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:50 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Jul 2005",
}
@Article{Lawrenz:2005:MMS,
author = "Morgan E. Lawrenz and E. A. Salter and Andrzej
Wierzbicki and W. J. Thompson",
title = "Molecular modeling study of binding to the catalytic
site of {PDE4} enzymes by a novel class of inhibitors",
journal = j-IJQC,
volume = "105",
number = "4",
pages = "410--415",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20716",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:50 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Jul 2005",
}
@Article{Freeman:2005:DFT,
author = "Fillmore Freeman and Christine Fang and David V. Hoang
and Khue M. Trinh",
title = "Density functional theory study of the relative
energies and structures of the chair, twist, and boat
conformations of stannacyclohexane,
1-methylstannacyclohexane, and
1,1-dimethylstannacyclohexane",
journal = j-IJQC,
volume = "105",
number = "4",
pages = "416--428",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20717",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:50 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Jul 2005",
}
@Article{Simeon:2005:IQC,
author = "Tomekia M. Simeon and Ilya Yanov and Jerzy
Leszczynski",
title = "Ab initio quantum chemical studies of fullerene
molecules with substitutes {C$_{59}$X [X $=$ Si, Ge,
Sn], C$_59$X$^-$ [X $=$ B, Al, Ga, In], and C$_59$X [X
$=$ N, P, As, Sb]}",
journal = j-IJQC,
volume = "105",
number = "4",
pages = "429--436",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20718",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:50 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Jul 2005",
}
@Article{Abo-Riziq:2005:DBD,
author = "Ali G. Abo-Riziq and John E. Bushnell and Bridgit
Crews and Michael P. Callahan and Louis Grace and
Mattanjah S. {De Vries}",
title = "Discrimination between diastereoisomeric dipeptides by
{IR--UV} double resonance spectroscopy and ab initio
calculations",
journal = j-IJQC,
volume = "105",
number = "4",
pages = "437--445",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20719",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:50 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Jul 2005",
}
@Article{Venkatraman:2005:SNO,
author = "Ramaiyer Venkatraman and Paresh Chandra Ray and Frank
R. Fronczek and Jagdish P. Singh",
title = "Structure and nonlinear optical properties of the
{HMT--CDA} 1:1 adduct: {Experimental} and {DFT}
approach",
journal = j-IJQC,
volume = "105",
number = "4",
pages = "446--452",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20720",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:50 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Jul 2005",
}
@Article{Dong:2005:QPC,
author = "Shi-Hai Dong and Chang-Yuan Chen and M.
Lozada-Cassou",
title = "Quantum properties of complete solutions for a new
noncentral ring-shaped potential",
journal = j-IJQC,
volume = "105",
number = "5",
pages = "453--462",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20729",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:51 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Jul 2005",
}
@Article{Hagedorn:2005:EAQ,
author = "George A. Hagedorn and Julio H. Toloza",
title = "Exponentially accurate quasimodes for the
time-independent {Born--Oppenheimer} approximation on a
one-dimensional molecular system",
journal = j-IJQC,
volume = "105",
number = "5",
pages = "463--477",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20730",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:51 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Jul 2005",
}
@Article{Gogtas:2005:QWP,
author = "Fahrettin Gogtas and Niyazi Bulut and Sinan Akpinar",
title = "Quantum wave packet calculation of reaction
probabilities, cross sections, and rate constants for
the {C($^1$D) + HD} reaction",
journal = j-IJQC,
volume = "105",
number = "5",
pages = "478--484",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20722",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:51 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Jul 2005",
}
@Article{Darafsheh:2005:CFN,
author = "Mohammad Reza Darafsheh and Ali Reza Ashrafi and Arash
Darafsheh",
title = "Computing the full nonrigid group of
tetra-tert-butyltetrahedrane using wreath product",
journal = j-IJQC,
volume = "105",
number = "5",
pages = "485--492",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20721",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:51 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Jul 2005",
}
@Article{Belkic:2005:FPT,
author = "D{\v{z}}evad Belki{\'c} and Karen Belki{\'c}",
title = "Fast {Pad{\'e}} transform for optimal quantification
of time signals from magnetic resonance spectroscopy",
journal = j-IJQC,
volume = "105",
number = "5",
pages = "493--510",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20825",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:51 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Sep 2005",
}
@Article{Cheng:2005:DFT,
author = "Hsiu-Yao Cheng and Shyang Chang",
title = "Density functional theory of the iron--nitrosyl {$ (S
= 3 / 2) $} complex",
journal = j-IJQC,
volume = "105",
number = "5",
pages = "511--517",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20734",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:51 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 Jul 2005",
}
@Article{Ramirez-Ramirez:2005:TSF,
author = "V{\'\i}ctor M. Ram{\'\i}rez-Ram{\'\i}rez and Ignacio
Nebot-Gil",
title = "Theoretical study of the formation reaction of the
methyl vinyl ketone: {A} conformational approach",
journal = j-IJQC,
volume = "105",
number = "5",
pages = "518--526",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20723",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:51 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Jul 2005",
}
@Article{Sun:2005:DIM,
author = "Hao Sun and Yi-Zhen Tang and Zhan-Liang Wang and
Xiu-Mei Pan and Ze-Sheng Li and Rong-Shun Wang",
title = "{DFT} investigation of the mechanism of {CH$_2$CO} +
{O($^3$P)} reaction",
journal = j-IJQC,
volume = "105",
number = "5",
pages = "527--532",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20725",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:51 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Jul 2005",
}
@Article{Ohrn:2005:I,
author = "N. Y. {\"O}hrn and J. R. Sabin",
title = "Introduction",
journal = j-IJQC,
volume = "105",
number = "6",
pages = "533--533",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20799",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:51 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Sep 2005",
}
@Article{Andre:2005:MCM,
author = "Jean-Marie Andr{\'e}",
title = "In memory of {Carl Moser}",
journal = j-IJQC,
volume = "105",
number = "6",
pages = "534--534",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20651",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:51 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 May 2005",
}
@Article{Anonymous:2005:LPd,
author = "Anonymous",
title = "List of participants",
journal = j-IJQC,
volume = "105",
number = "6",
pages = "535--552",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20800",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:51 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Sep 2005",
}
@Article{Jacquemin:2005:NRP,
author = "Denis Jacquemin and Eric A. Perp{\`e}te and Jean-Marie
Andr{\'e}",
title = "{NLO} response of polymethineimine and
polymethineimine\slash polyacetylene conformers:
{Assessment} of electron correlation effects",
journal = j-IJQC,
volume = "105",
number = "6",
pages = "553--563",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20649",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:51 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 May 2005",
}
@Article{Boettger:2005:RLF,
author = "Jonathan C. Boettger and Asok K. Ray",
title = "Relativistic {LCGTO-FF} calculations of quantum-size
effects in plutonium films",
journal = j-IJQC,
volume = "105",
number = "6",
pages = "564--570",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20650",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:51 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 May 2005",
}
@Article{Nagao:2005:TSE,
author = "Hidemi Nagao and Hiroyuki Kawabe",
title = "Theoretical studies on effective interactions in
two-band system",
journal = j-IJQC,
volume = "105",
number = "6",
pages = "571--579",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20737",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:51 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Aug 2005",
}
@Article{Liptak:2005:CDF,
author = "Matthew D. Liptak and George C. Shields",
title = "Comparison of density functional theory predictions of
gas-phase deprotonation data",
journal = j-IJQC,
volume = "105",
number = "6",
pages = "580--587",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20686",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:51 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Jun 2005",
}
@Article{Sugiyama:2005:ESA,
author = "Ayumu Sugiyama and Kimikazu Sugimori and Tomofumi
Shuku and Taichi Nakamura and Hiroaki Saito and Hidemi
Nagao and Hiroyuki Kawabe and Kiyoshi Nishikawa",
title = "Electronic structure of the active site with two
configurations of azurin",
journal = j-IJQC,
volume = "105",
number = "6",
pages = "588--595",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20783",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:51 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Sep 2005",
}
@Article{Sugimori:2005:TSM,
author = "Kimikazu Sugimori and Tomoya Ito and Hidemi Nagao and
Kiyoshi Nishikawa",
title = "Theoretical study of multiphoton processes in diatomic
molecules",
journal = j-IJQC,
volume = "105",
number = "6",
pages = "596--604",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20781",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:51 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Sep 2005",
}
@Article{Yamanaka:2005:QSC,
author = "Shusuke Yamanaka and Ryo Takeda and Mitsuo Shoji and
Yasutaka Kitagawa and Hiroaki Honda and Kizashi
Yamaguchi",
title = "Quantum spin correction scheme for ab initio
spin-unrestricted solutions: {Multiple} bonds case",
journal = j-IJQC,
volume = "105",
number = "6",
pages = "605--614",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20738",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:51 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Aug 2005",
}
@Article{Takahata:2005:QDH,
author = "Masahiro Takahata and Mitsuo Shoji and Hiroya Nitta
and Ryo Takeda and Shusuke Yamanaka and Mitsutaka
Okumura and Masayoshi Nakano and Kizashi Yamaguchi",
title = "Quantum dynamics in high-spin molecules, spin
dendrimers, and spin lattices",
journal = j-IJQC,
volume = "105",
number = "6",
pages = "615--627",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20801",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:51 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Sep 2005",
}
@Article{Shoji:2005:TCB,
author = "M. Shoji and K. Koizumi and Y. Kitagawa and S.
Yamanaka and T. Kawakami and M. Okumura and K.
Yamaguchi",
title = "Theory of chemical bonds in metalloenzymes {II}:
{Hybrid-DFT} studies in iron--sulfur clusters",
journal = j-IJQC,
volume = "105",
number = "6",
pages = "628--644",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20804",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:51 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 Aug 2005",
}
@Article{Oda:2005:SGS,
author = "Akifumi Oda and Hidemi Nagao and Yasutaka Kitagawa and
Yasuteru Shigeta and Mitsuo Shoji and Hiroya Nitta and
Mitsutaka Okumura and Kizashi Yamaguchi",
title = "Search for the ground states of {Ising} spin clusters
by using the genetic algorithms",
journal = j-IJQC,
volume = "105",
number = "6",
pages = "645--654",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20665",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:51 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 May 2005",
}
@Article{Kawakami:2005:PMB,
author = "Takashi Kawakami and Takeshi Taniguchi and Tomohiro
Hamamoto and Yasutaka Kitagawa and Mitsutaka Okumura
and Kizashi Yamaguchi",
title = "Possibilities of molecule-based spintoronics of {DNA}
wires, sheets, and related materials",
journal = j-IJQC,
volume = "105",
number = "6",
pages = "655--671",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20739",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:51 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Aug 2005",
}
@Article{Li:2005:RGN,
author = "Xiangzhu Li and Josef Paldus",
title = "Recursive generation of natural orbitals in a
truncated orbital space",
journal = j-IJQC,
volume = "105",
number = "6",
pages = "672--678",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20654",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:51 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 May 2005",
}
@Article{Capelle:2005:SDF,
author = "K. Capelle and Valter L. L{\'\i}bero",
title = "Spin-density functional theory: {Some} open problems
and application to inhomogeneous {Heisenberg} models",
journal = j-IJQC,
volume = "105",
number = "6",
pages = "679--686",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20740",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:51 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Aug 2005",
}
@Article{Yamanaka:2005:CBL,
author = "S. Yamanaka and K. Koizumi and Y. Kitagawa and T.
Kawakami and M. Okumura and K. Yamaguchi",
title = "Chemical bonding, less screening, and {Hund}'s rule
revisited",
journal = j-IJQC,
volume = "105",
number = "6",
pages = "687--700",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20784",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:51 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Aug 2005",
}
@Article{March:2005:RDF,
author = "N. H. March",
title = "Relativistic density functional theory posed in terms
of difference equations",
journal = j-IJQC,
volume = "105",
number = "6",
pages = "701--708",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20655",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:51 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Aug 2005",
}
@Article{Clementi:2005:CCC,
author = "Enrico Clementi and Giorgina Corongiu",
title = "Comments on computational chemistry: {From} diatomic
molecules to large biochemical systems",
journal = j-IJQC,
volume = "105",
number = "6",
pages = "709--730",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20656",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:51 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Jun 2005",
}
@Article{Pena:2005:ESC,
author = "J. J. Pe{\~n}a and M. A. Romero-Romo and J. Morales
and J. L. L{\'o}pez-Bonilla",
title = "Exactly solvable combined potentials and their
isospectral partners from {SUSY}",
journal = j-IJQC,
volume = "105",
number = "6",
pages = "731--739",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20687",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:51 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Aug 2005",
}
@Article{Bacelo:2005:TMP,
author = "Daniel E. Bacelo and R. C. {Binning, Jr.}",
title = "Theoretical modeling of the peroxide stretch in
{H$_2$O$_2$}, {F$_2$O$_2$}, and {Fe$_2$O$_4$}",
journal = j-IJQC,
volume = "105",
number = "6",
pages = "740--749",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20657",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:51 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 May 2005",
}
@Article{Kawamura:2005:EID,
author = "Minaru Kawamura and Takuji Morimoto and Takashi Kumaya
and Ryuichi Sawae and Kenichi Takarabe and Yoshinori
Manmoto",
title = "Experimental investigation of decoherence in maximally
entangled mixed states",
journal = j-IJQC,
volume = "105",
number = "6",
pages = "750--757",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20658",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:51 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Jun 2005",
}
@Article{Mori:2005:QCE,
author = "Yoshiyuki Mori and Ryuichi Sawae and Minaru Kawamura
and Toshio Sakata and Kenichi Takarabe",
title = "Quantum circuits for an effective pure state in {NMR}
quantum computer",
journal = j-IJQC,
volume = "105",
number = "6",
pages = "758--761",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20659",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:51 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Jul 2005",
}
@Article{Salam:2005:GER,
author = "A. Salam",
title = "Generalized expressions for resonant excitation
transfer and retarded dispersion energy shifts obtained
using multipolar quantum electrodynamics",
journal = j-IJQC,
volume = "105",
number = "6",
pages = "762--766",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20699",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:51 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Jul 2005",
}
@Article{Alford:2005:TEP,
author = "J. T. Alford and B. A. Landis and J. W. Mintmire",
title = "Theoretical elastic properties of single-walled carbon
nanotubes",
journal = j-IJQC,
volume = "105",
number = "6",
pages = "767--771",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20660",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:51 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Jun 2005",
}
@Article{Elizondo:2005:SMN,
author = "S. L. Elizondo and J. W. Mintmire",
title = "Simulations of metal nanowires",
journal = j-IJQC,
volume = "105",
number = "6",
pages = "772--780",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20661",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:51 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Jun 2005",
}
@Article{Adams:2005:CRF,
author = "William H. Adams",
title = "Convergence radii of five intermolecular perturbation
theories applied to the interaction between two
hydrogen atoms",
journal = j-IJQC,
volume = "105",
number = "6",
pages = "781--793",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20662",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:51 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Jun 2005",
}
@Article{Recamier:2005:NRD,
author = "J. R{\'e}camier and W. L. Moch{\'a}n and J.
Maytorena",
title = "Nonlinear response of a deformed oscillator",
journal = j-IJQC,
volume = "105",
number = "6",
pages = "794--802",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20663",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:51 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Jun 2005",
}
@Article{Ortiz:2005:ERS,
author = "J. V. Ortiz",
title = "An efficient, renormalized self-energy for calculating
the electron binding energies of closed-shell molecules
and anions",
journal = j-IJQC,
volume = "105",
number = "6",
pages = "803--808",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20664",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:51 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Jun 2005",
}
@Article{King:2005:SCB,
author = "James W. King and Stephen P. Molnar",
title = "Structural connotations of bioactivity in a series of
organophosphinates",
journal = j-IJQC,
volume = "105",
number = "6",
pages = "809--816",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20770",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:51 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Aug 2005",
}
@Article{Borgh:2005:CSP,
author = "M. Borgh and M. Toreblad and M. Koskinen and M.
Manninen and S. {\AA}berg and S. M. Reimann",
title = "Correlation and spin polarization in quantum dots:
{Local} spin density functional theory revisited",
journal = j-IJQC,
volume = "105",
number = "6",
pages = "817--825",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20802",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:51 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Sep 2005",
}
@Article{Gront:2005:EPE,
author = "Dominik Gront and Ulrich H. E. Hansmann and Andrzej
Kolinski",
title = "Exploring protein energy landscapes with hierarchical
clustering",
journal = j-IJQC,
volume = "105",
number = "6",
pages = "826--830",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20741",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:51 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Aug 2005",
}
@Article{Corongiu:2005:HHM,
author = "Giorgina Corongiu",
title = "{HF}--{HL} method: {Combination} of {Hartree--Fock}
and {Heitler--London} approximations",
journal = j-IJQC,
volume = "105",
number = "6",
pages = "831--838",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20782",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:51 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Aug 2005",
}
@Article{Larin:2005:EEF,
author = "A. V. Larin and C. Hansenne and D. N. Trubnikov and D.
P. Vercauteren",
title = "Evaluation of electric field within pores of
aluminophosphate sieves",
journal = j-IJQC,
volume = "105",
number = "6",
pages = "839--856",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20803",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:51 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Sep 2005",
}
@Article{Harris:2005:RRM,
author = "Frank E. Harris",
title = "Recurrence relations for matrix elements of few-body
correlated wave functions",
journal = j-IJQC,
volume = "105",
number = "6",
pages = "857--865",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20682",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:51 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Jun 2005",
}
@Article{Ulander:2005:UEC,
author = "Johan Ulander and Anders Broo",
title = "Use of empirical correction terms in calculating
ionization constants",
journal = j-IJQC,
volume = "105",
number = "6",
pages = "866--874",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20683",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:51 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Jun 2005",
}
@Article{Korchowiec:2005:EMR,
author = "Jacek Korchowiec and Feng Long Gu and Yuriko Aoki",
title = "Elongation method at restricted open-shell
{Hartree--Fock} level of theory",
journal = j-IJQC,
volume = "105",
number = "6",
pages = "875--882",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20684",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:51 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Jun 2005",
}
@Article{Squire:2005:QPT,
author = "Richard H. Squire and Norman H. March",
title = "Quantum phase transitions and superconductivity:
{Proposal} for the phase diagram of alkali-doped
fullerides and by universality {HTSC} including
{Wigner} solids",
journal = j-IJQC,
volume = "105",
number = "6",
pages = "883--897",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20742",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:51 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Aug 2005",
}
@Article{Injan:2005:PAH,
author = "Natcha Injan and Narong Pannorad and Michael Probst
and Jumras Limtrakul",
title = "Pyridine adsorbed on {H-Faujasite} zeolite:
{Electrostatic} effect of the infinite crystal lattice
calculated from a point charge representation",
journal = j-IJQC,
volume = "105",
number = "6",
pages = "898--905",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20805",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:51 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Aug 2005",
}
@Article{Buttiker:2005:IIM,
author = "Markus B{\"u}ttiker and David S{\'a}nchez",
title = "Interaction-induced magnetic field asymmetry of
nonlinear mesoscopic electrical transport",
journal = j-IJQC,
volume = "105",
number = "6",
pages = "906--913",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20743",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:51 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Aug 2005",
}
@Article{McClellan:2005:ATH,
author = "Joshua J. McClellan and Thomas F. Hughes and Rodney J.
Bartlett",
title = "Application of the transfer {Hamiltonian} formalism to
high-energy model systems",
journal = j-IJQC,
volume = "105",
number = "6",
pages = "914--920",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20685",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:51 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Jul 2005",
}
@Article{Khait:2005:TCM,
author = "Yuriy G. Khait and Mark R. Hoffmann",
title = "Table-{CI} with macroconfiguration approach for
describing electronic states of molecules in intense
radiation fields",
journal = j-IJQC,
volume = "105",
number = "6",
pages = "921--928",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20769",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:51 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Aug 2005",
}
@Article{Kedzuch:2005:AFM,
author = "Stanislav Ked{\v{z}}uch and Mat{\'u}{\v{s}} Milko and
Jozef Noga",
title = "Alternative formulation of the matrix elements in
{MP2-R12} theory",
journal = j-IJQC,
volume = "105",
number = "6",
pages = "929--936",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20744",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:51 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Aug 2005",
}
@Article{Pierdominici-Sottile:2005:QSS,
author = "Gustavo Pierdominici-Sottile and Juli{\'a}n Echave and
Juliana Palma",
title = "Quantum study of the structure of the active site of
methylamine dehydrogenase",
journal = j-IJQC,
volume = "105",
number = "6",
pages = "937--945",
month = "????",
year = "2005",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20726",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 09:42:51 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Jul 2005",
}
@Article{Harris:2006:MMS,
author = "Frank E. Harris",
title = "Mathematical Methods and Symbolic Calculation in
Chemistry and Chemical Biology --- Introduction",
journal = j-IJQC,
volume = "106",
number = "1",
pages = "1--2",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20806",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
MRclass = "82-06; 92-06; 92Exx; 68W30",
bibdate = "Sat Oct 1 10:38:44 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/bibnet/authors/h/harris-frank-e.bib;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
ZMnumber = "Zbl 1188.82003",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Sep 2005",
xxtitle = "Introduction",
}
@Article{Stillinger:2006:PHP,
author = "Frank H. Stillinger",
title = "Perspective: {An} historical perspective",
journal = j-IJQC,
volume = "106",
number = "1",
pages = "3--3",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20786",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:44 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Aug 2005",
}
@Article{Guiasu:2006:USC,
author = "Silviu Guiasu",
title = "Using symbolic computing in building probabilistic
models for atoms",
journal = j-IJQC,
volume = "106",
number = "1",
pages = "4--26",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20745",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:44 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
keywords = "Mathematica symbolic-algebra system",
onlinedate = "8 Aug 2005",
}
@Article{Muhandiramge:2006:SAS,
author = "R. D. Muhandiramge and J. B. Wang",
title = "Spin-adapted states: {A} basis for quantum dot
structure calculation",
journal = j-IJQC,
volume = "106",
number = "1",
pages = "27--53",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20746",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:44 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Sep 2005",
}
@Article{Harris:2006:IFC,
author = "Frank E. Harris and Hendrik J. Monkhorst",
title = "Integrals for fully correlated {Gaussians} in relative
coordinates",
journal = j-IJQC,
volume = "106",
number = "1",
pages = "54--64",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20794",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:44 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Sep 2005",
}
@Article{Safouhi:2006:SPL,
author = "Hassan Safouhi and Ahmed Bouferguene",
title = "Symbolic programming language in molecular multicenter
integral problem",
journal = j-IJQC,
volume = "106",
number = "1",
pages = "65--78",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20704",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:44 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Jul 2005",
}
@Article{Piecuch:2006:ADP,
author = "Piotr Piecuch and So Hirata and Karol Kowalski and
Peng-Dong Fan and Theresa L. Windus",
title = "Automated derivation and parallel computer
implementation of renormalized and active-space
coupled-cluster methods",
journal = j-IJQC,
volume = "106",
number = "1",
pages = "79--97",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20753",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:44 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Aug 2005",
}
@Article{Fritzsche:2006:APG,
author = "S. Fritzsche",
title = "Application of point-group symmetries in chemistry and
physics: {A} computer-algebraic approach",
journal = j-IJQC,
volume = "106",
number = "1",
pages = "98--129",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20773",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:44 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Sep 2005",
}
@Article{Iung:2006:PPA,
author = "Christophe Iung and Fabien Gatti",
title = "Polyspherical parametrization of an {N}-atom system:
{Principles} and applications",
journal = j-IJQC,
volume = "106",
number = "1",
pages = "130--151",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20728",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:44 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 Aug 2005",
}
@Article{Wang:2006:USA,
author = "Desheng Wang and Aron Kuppermann",
title = "Use of symbolic algebra in the calculation of
hyperspherical harmonics",
journal = j-IJQC,
volume = "106",
number = "1",
pages = "152--166",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20774",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:44 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Oct 2005",
}
@Article{Vail:2006:SCE,
author = "Benjamin Vail and Damian Aris and Mihai Scarlete",
title = "Symbolic computation engines and molecular modeling
templates: {Maple}-assisted point group analysis of the
vibrational activity of molecules",
journal = j-IJQC,
volume = "106",
number = "1",
pages = "167--175",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20772",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:44 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Sep 2005",
}
@Article{Coutsias:2006:RLC,
author = "Evangelos A. Coutsias and Chaok Seok and Michael J.
Wester and Ken A. Dill",
title = "Resultants and loop closure",
journal = j-IJQC,
volume = "106",
number = "1",
pages = "176--189",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20751",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:44 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Aug 2005",
}
@Article{Emiris:2006:AAS,
author = "Ioannis Z. Emiris and Epaminondas D. Fritzilas and
Dinesh Manocha",
title = "Algebraic algorithms for structure determination in
biological chemistry",
journal = j-IJQC,
volume = "106",
number = "1",
pages = "190--210",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20703",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:44 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Jul 2005",
}
@Article{Lampman:2006:GDD,
author = "Gary M. Lampman and James C. Aumiller",
title = "Geometry of 1,3-dihalocyclobutanes by dipole moment
analysis",
journal = j-IJQC,
volume = "106",
number = "1",
pages = "211--214",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20771",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:44 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Sep 2005",
}
@Article{Barnett:2006:MCG,
author = "Michael P. Barnett and Joseph F. Capitani",
title = "Modular chemical geometry and symbolic calculation",
journal = j-IJQC,
volume = "106",
number = "1",
pages = "215--227",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20807",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:44 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Sep 2005",
}
@Article{Fraser:2006:SMI,
author = "Simon J. Fraser",
title = "Symbolic methods for invariant manifolds in chemical
kinetics",
journal = j-IJQC,
volume = "106",
number = "1",
pages = "228--243",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20702",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:44 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Jul 2005",
}
@Article{Ratkiewicz:2006:AMG,
author = "Artur Ratkiewicz and Thanh N. Truong",
title = "Automated mechanism generation: {From} symbolic
calculation to complex chemistry",
journal = j-IJQC,
volume = "106",
number = "1",
pages = "244--255",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20748",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:44 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Aug 2005",
}
@Article{Yildirim:2006:USN,
author = "Necmettin Yildirim",
title = "Use of symbolic and numeric computation techniques in
analysis of biochemical reaction networks",
journal = j-IJQC,
volume = "106",
number = "1",
pages = "256--265",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20750",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:44 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Aug 2005",
}
@Article{Hydon:2006:ISM,
author = "Peter E. Hydon",
title = "Introduction to symmetry methods in the solution of
differential equations that occur in chemistry and
chemical biology",
journal = j-IJQC,
volume = "106",
number = "1",
pages = "266--277",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20749",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:44 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Aug 2005",
}
@Article{Hereman:2006:SCC,
author = "Willy Hereman",
title = "Symbolic computation of conservation laws of nonlinear
partial differential equations in multi-dimensions",
journal = j-IJQC,
volume = "106",
number = "1",
pages = "278--299",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20727",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:44 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Aug 2005",
}
@Article{Boens:2006:CMI,
author = "No{\"e}l Boens and Marcel Ameloot",
title = "Compartmental modeling and identifiability analysis in
photophysics: {Review}",
journal = j-IJQC,
volume = "106",
number = "1",
pages = "300--315",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20752",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:44 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Aug 2005",
}
@Article{Eick:2006:ACG,
author = "Bettina Eick and Bernd Souvignier",
title = "Algorithms for crystallographic groups",
journal = j-IJQC,
volume = "106",
number = "1",
pages = "316--343",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20747",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:44 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Aug 2005",
}
@Article{Guntert:2006:SNP,
author = "Peter G{\"u}ntert",
title = "Symbolic {NMR} product operator calculations",
journal = j-IJQC,
volume = "106",
number = "1",
pages = "344--350",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20754",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:44 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Aug 2005",
}
@Article{Barnett:2006:MMS,
author = "Michael P. Barnett",
title = "Mathematical methods and symbolic calculation in
chemistry and chemical {biology---The} gathering
momentum",
journal = j-IJQC,
volume = "106",
number = "1",
pages = "351--354",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20793",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:44 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Sep 2005",
}
@Article{Fletcher:2006:RFE,
author = "G. D. Fletcher",
title = "Recursion formula for electron repulsion integrals
over {Hermite} polynomials",
journal = j-IJQC,
volume = "106",
number = "2",
pages = "355--360",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20763",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:44 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 Sep 2005",
}
@Article{Putz:2006:SFE,
author = "Mihai V. Putz",
title = "Systematic formulations for electronegativity and
hardness and their atomic scales within density
functional softness theory",
journal = j-IJQC,
volume = "106",
number = "2",
pages = "361--389",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20787",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:44 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Sep 2005",
}
@Article{Bandyopadhyay:2006:BDB,
author = "S. K. Bandyopadhyay and K. Bhattacharyya",
title = "Behavior of the {Dirichlet} boundary for wave
functions in a class of singular potentials",
journal = j-IJQC,
volume = "106",
number = "2",
pages = "390--400",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20735",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:44 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 Jul 2005",
}
@Article{Alvarez-Bajo:2006:GAC,
author = "O. {\'A}lvarez-Bajo and R. Lemus",
title = "General approach for the construction of hybrid
orbitals",
journal = j-IJQC,
volume = "106",
number = "2",
pages = "401--414",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20755",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:44 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Oct 2005",
}
@Article{Singh:2006:LOK,
author = "C. Amuba Singh and O. Babynanda Devi",
title = "Ladder operators for the {Kratzer} oscillator and the
{Morse} potential",
journal = j-IJQC,
volume = "106",
number = "2",
pages = "415--425",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20775",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:44 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Oct 2005",
}
@Article{Eu:2006:GWI,
author = "Sen-Peng Eu and Bo-Yin Yang and Yeong-Nan Yeh",
title = "Generalized {Wiener} indices in hexagonal chains",
journal = j-IJQC,
volume = "106",
number = "2",
pages = "426--435",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20732",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:44 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Jul 2005",
}
@Article{Proynov:2006:CMG,
author = "Emil I. Proynov and Ajit J. Thakkar",
title = "Is combining meta-{GGA} correlation functionals with
the {OPTX} exchange functional useful?",
journal = j-IJQC,
volume = "106",
number = "2",
pages = "436--446",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20758",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:44 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 Sep 2005",
}
@Article{Huang:2006:KEM,
author = "Lulu Huang and Lou Massa and Jerome Karle",
title = "Kernel energy method: {Basis} functions and quantum
methods",
journal = j-IJQC,
volume = "106",
number = "2",
pages = "447--457",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20760",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:44 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Sep 2005",
}
@Article{Fraga:2006:SRE,
author = "Serafin Fraga and Jos{\'e} M. {Garc{\'\i}a De La Vega}
and Eric S. Fraga",
title = "Schr{\"o}dinger--Riccati equation: {Feasibility} study
for the {He}-isoelectronic series",
journal = j-IJQC,
volume = "106",
number = "2",
pages = "458--464",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20762",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:44 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 Sep 2005",
}
@Article{Sil:2006:SPH,
author = "A. N. Sil and P. K. Mukherjee",
title = "Spectral properties of helium-like ions under strongly
coupled plasma conditions",
journal = j-IJQC,
volume = "106",
number = "2",
pages = "465--477",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20733",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:44 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 Aug 2005",
}
@Article{Burrows:2006:ESS,
author = "B. L. Burrows and M. Cohen",
title = "Exact solutions for spherically confined hydrogen-like
atoms",
journal = j-IJQC,
volume = "106",
number = "2",
pages = "478--484",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20736",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:44 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 Aug 2005",
}
@Article{Angulo:2006:BCF,
author = "J. C. Angulo and E. Romera",
title = "Bare {Coulomb} field and atomic reciprocal form
factor",
journal = j-IJQC,
volume = "106",
number = "2",
pages = "485--489",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20767",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:44 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Oct 2005",
}
@Article{Liao:2006:EWZ,
author = "Yi Liao and Zhong-Min Su and Yu-He Kan and Shu-Mei Yue
and Jian-Fang Ma and Ji-Hua Yang",
title = "Effect of water on zinc {(II)}, cadmium {(II)}
complexes with pyridylimidazole: {Theoretical} study of
stability and electronic spectrum",
journal = j-IJQC,
volume = "106",
number = "2",
pages = "490--500",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20756",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:44 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 Sep 2005",
}
@Article{Shahu:2006:CSM,
author = "Milena Shahu",
title = "{CASSCF} study into the mechanism for predissociation
of the allyl radical",
journal = j-IJQC,
volume = "106",
number = "2",
pages = "501--506",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20757",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:44 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Sep 2005",
}
@Article{Difley:2006:RAE,
author = "Seth Difley and Jack Simons",
title = "Role of angular electron pair correlation in
stabilizing {C}",
journal = j-IJQC,
volume = "106",
number = "2",
pages = "507--513",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20777",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:44 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Oct 2005",
}
@Article{Zhou:2006:RCI,
author = "Xin-Ming Zhou and Zheng-Yu Zhou and Qun-Yan Wu and
Abraham F. Jalbout and Nan Zhang",
title = "Reaction of {CH$_3$O$_2$} and {HO$_2$}: {Ab} initio
characterization of dimer structure and vibrational
mode analysis for reaction mechanisms",
journal = j-IJQC,
volume = "106",
number = "2",
pages = "514--525",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20766",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:44 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Oct 2005",
}
@Article{Wu:2006:SEG,
author = "Shi Wu and Qiwen Teng",
title = "Studies of equilibrium geometries and electronic
spectra for {C$_{78}$O$_4$}",
journal = j-IJQC,
volume = "106",
number = "2",
pages = "526--532",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20761",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:44 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Sep 2005",
}
@Article{Amovilli:2006:FPS,
author = "Claudio Amovilli and Norman H. March",
title = "{Feynman} propagator and {Slater} sum for a model
{Hamiltonian} motivated by {H} in an intense magnetic
field",
journal = j-IJQC,
volume = "106",
number = "2",
pages = "533--541",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20776",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:44 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Oct 2005",
}
@Article{Cabrera-Vivas:2006:TSS,
author = "B. M. Cabrera-Vivas and Flor P. Pineda and S.
Garc{\'\i}a-Hidalgo and M. G. M{\'u}{\~n}oz-Arenas and
F. J. Mel{\'e}ndez and Y. Reyes-Ortega and Juan Carlos
Ram{\'\i}rez",
title = "Theoretical study of structural features of endo, exo
double bonds and side chain in 14$ \alpha
$-demethylation of lanosterol",
journal = j-IJQC,
volume = "106",
number = "2",
pages = "542--549",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20778",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:44 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Sep 2005",
}
@Article{Zotev:2006:CNM,
author = "V. S. Zotev",
title = "Comment on {``New} methods for old {Coulomb} few-body
problems''",
journal = j-IJQC,
volume = "106",
number = "2",
pages = "550--551",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20764",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:44 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 Sep 2005",
}
@Article{Harris:2006:RCN,
author = "Frank E. Harris and Alexei M. Frolov and Vedene H.
{Smith, Jr.}",
title = "Re: {Comment} on {``New} methods for old {Coulomb}
few-body problems''",
journal = j-IJQC,
volume = "106",
number = "2",
pages = "552--553",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20765",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:44 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 Sep 2005",
}
@Article{Soriano-Correa:2006:EEP,
author = "Catalina Soriano-Correa and Ang{\'e}lica Raya and Juan
F. S{\'a}nchez-Ruiz and Rodolfo O. Esquivel",
title = "Erratum: {Electronic and physicochemical properties of
selected nitrofurans: A theoretical study International
Journal of Quantum Chemistry (2005) 104(4) 491--496}",
journal = j-IJQC,
volume = "106",
number = "2",
pages = "554--554",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20857",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:44 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
note = "See \cite{Soriano-Correa:2005:EPP}.",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Oct 2005",
}
@Article{Evangelisti:2006:P,
author = "Stefano Evangelisti and Thierry Leininger",
title = "Preface",
journal = j-IJQC,
volume = "106",
number = "3",
pages = "555--555",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20841",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:45 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Oct 2005",
}
@Article{Anonymous:2006:LPa,
author = "Anonymous",
title = "List of participants",
journal = j-IJQC,
volume = "106",
number = "3",
pages = "556--564",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20842",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Oct 2005",
}
@Article{Loverix:2006:QCS,
author = "Stefan Loverix and Wim Versees and Jan Steyaert and
Paul Geerlings",
title = "Quantum chemical study of leaving group activation in
{{\em T. vivax}} nucleoside hydrolase",
journal = j-IJQC,
volume = "106",
number = "3",
pages = "565--570",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20785",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Sep 2005",
}
@Article{Tokmachev:2006:GFA,
author = "A. M. Tokmachev and A. L. Tchougr{\'e}eff",
title = "Group functions approach based on the combination of
strictly local geminals and molecular orbitals",
journal = j-IJQC,
volume = "106",
number = "3",
pages = "571--587",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20795",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 Oct 2005",
}
@Article{Champagne:2006:DFT,
author = "Beno{\^\i}t Champagne and Val{\'e}rie Cavillot and
Jean-Marie Andr{\'e} and Philippe Fran{\c{c}}ois and
Ard{\'e}chir Momtaz",
title = "Density functional theory investigation of the
alkylating strength of organoaluminum co-catalysts for
{Ziegler--Natta} polymerization",
journal = j-IJQC,
volume = "106",
number = "3",
pages = "588--598",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20796",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Oct 2005",
}
@Article{Quinet:2006:TDD,
author = "Olivier Quinet and Beno{\^\i}t Champagne and Stan J.
A. {Van Gisbergen}",
title = "Time-dependent density functional theory simulation of
hyper-{Raman} spectra",
journal = j-IJQC,
volume = "106",
number = "3",
pages = "599--608",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20797",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Sep 2005",
}
@Article{Pitarch-Ruiz:2006:RCD,
author = "J. Pitarch-Ruiz and C. J. Calzado and S. Evangelisti
and D. Maynau",
title = "Reduction of the {CI} dimension based on the use of
local orbitals: {Application} to conjugated systems and
excited states",
journal = j-IJQC,
volume = "106",
number = "3",
pages = "609--622",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20798",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Sep 2005",
}
@Article{Garcia:2006:MMP,
author = "Ernesto Garcia and Carlos S{\'a}nchez and Aurelio
Rodr{\'\i}guez and Antonio Lagan{\`a}",
title = "{MEP}--{MPE} potential energy surface for the {Cl} +
{CH$_4$} $ \rightarrow $ {HCl} + {CH$_3$} reaction",
journal = j-IJQC,
volume = "106",
number = "3",
pages = "623--630",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20808",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Oct 2005",
}
@Article{Cacciatore:2006:SMD,
author = "M. Cacciatore and M. Rutigliano",
title = "Semiclassical molecular dynamics simulation of surface
processes: {Application} to the hydrogen atom
recombination on graphite",
journal = j-IJQC,
volume = "106",
number = "3",
pages = "631--635",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20809",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Oct 2005",
}
@Article{Walewski:2006:SDE,
author = "{\L}. Walewski and D. Krachtus and S. Fischer and J.
C. Smith and P. Ba{\l}a and B. Lesyng",
title = "{SCC}-{DFTB} energy barriers for single and double
proton transfer processes in the model molecular
systems malonaldehyde and porphycene",
journal = j-IJQC,
volume = "106",
number = "3",
pages = "636--640",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20810",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Sep 2005",
}
@Article{Dottorini:2006:PBL,
author = "T. Dottorini and P. Cozzini",
title = "Probing the binding of ligands to estrogen receptor
using an empirical system",
journal = j-IJQC,
volume = "106",
number = "3",
pages = "641--646",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20811",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Sep 2005",
}
@Article{Cozzini:2006:WHE,
author = "Pietro Cozzini and Micaela Fornabaio and Andrea
Mozzarelli and Francesca Spyrakis and Glen E. Kellogg
and Donald J. Abraham",
title = "Water: {How} to evaluate its contribution in
protein--ligand interactions",
journal = j-IJQC,
volume = "106",
number = "3",
pages = "647--651",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20812",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Sep 2005",
}
@Article{Cordeiro:2006:DMT,
author = "J. M. M. Cordeiro",
title = "Dynamics of meso and thermo citrate synthases with
implicit solvation",
journal = j-IJQC,
volume = "106",
number = "3",
pages = "652--658",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20826",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 Oct 2005",
}
@Article{Corral:2006:ABX,
author = "In{\'e}s Corral and Otilia M{\'o} and Manuel
Y{\'a}{\~n}ez",
title = "Analysis of the bonding in {XH$_3$Cu$^+$ (X $=$ B, Al,
Ga)} complexes",
journal = j-IJQC,
volume = "106",
number = "3",
pages = "659--663",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20827",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 Oct 2005",
}
@Article{Gorecki:2006:PQD,
author = "Adam Gorecki and Piotr Bala and Bogdan Lesyng",
title = "Parallelization of the quantum dynamics code for
cluster architecture and its applications to the
{Gross--Pitaevskii} equation",
journal = j-IJQC,
volume = "106",
number = "3",
pages = "664--669",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20828",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 Oct 2005",
}
@Article{Lasorne:2006:QDS,
author = "B. Lasorne and M. C. Bacchus-Montabonel and N. Vaeck
and M. Desouter-Lecomte",
title = "Quantum dynamics simulations of photodissociation
reactions",
journal = j-IJQC,
volume = "106",
number = "3",
pages = "670--675",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20829",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Oct 2005",
}
@Article{Leblanc:2006:FAR,
author = "Marie Leblanc and Didier Siri and Sylvain R. A. Marque
and Sandra Grimaldi and Denis Bertin and Paul Tordo",
title = "$ \beta $-Fragmentation of alkoxyl radicals: {Natural}
bond orbital analysis",
journal = j-IJQC,
volume = "106",
number = "3",
pages = "676--685",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20830",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Oct 2005",
}
@Article{Angeli:2006:DEV,
author = "Celestino Angeli and Stefano Borini and Alex Cavallini
and Mirko Cestari and Renzo Cimiraglia and Lara
Ferrighi and Manuel Sparta",
title = "Developments in the $n$-electron valence state
perturbation theory",
journal = j-IJQC,
volume = "106",
number = "3",
pages = "686--691",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20831",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Oct 2005",
}
@Article{Tacke:2006:RMC,
author = "Matthias Tacke and Rosaria Leyden and Laurence P.
Cuffe",
title = "Reactions of methyllithium with {CO} and {CNMe}:
{Theoretical} study",
journal = j-IJQC,
volume = "106",
number = "3",
pages = "692--696",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20832",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Oct 2005",
}
@Article{Yavari:2006:IMO,
author = "Issa Yavari and Farough Nasiri and Hoorieh Djahaniani
and Arash Jabbari",
title = "Ab initio molecular orbital study of conformational
properties of cyclohexyne, cycloheptyne, and
cyclooctyne",
journal = j-IJQC,
volume = "106",
number = "3",
pages = "697--703",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20833",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Oct 2005",
}
@Article{Derat:2006:RDS,
author = "Etienne Derat and James Bouquant and Philippe Bertus
and Jan Szymoniak and St{\'e}phane Humbel",
title = "Reactivity of dialkylzirconium species and solvent
polarity",
journal = j-IJQC,
volume = "106",
number = "3",
pages = "704--711",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20834",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Oct 2005",
}
@Article{Torrens:2006:COS,
author = "Francisco Torrens",
title = "Calculations of organic-solvent dispersions of
single-wall carbon nanotubes",
journal = j-IJQC,
volume = "106",
number = "3",
pages = "712--718",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20835",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Oct 2005",
}
@Article{Gaudel-Siri:2006:RTH,
author = "Anouk Gaudel-Siri and Jean-Marc Pons and Nathalie
Pi{\'e}tri and Isabelle Tamburelli-Couturier and
Jean-Pierre Aycard",
title = "Reaction of trimethylsilylketene with {HCl}:
{Mechanistic} study",
journal = j-IJQC,
volume = "106",
number = "3",
pages = "719--726",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20836",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Oct 2005",
}
@Article{Carissan:2006:WCW,
author = "Yannick Carissan and Fabienne Bessac and Fabienne
Alary and Jean-Louis Heully and Romuald Poteau",
title = "What can we do with an effective group potential?",
journal = j-IJQC,
volume = "106",
number = "3",
pages = "727--733",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20837",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Oct 2005",
}
@Article{Castet:2006:OSD,
author = "Fr{\'e}d{\'e}ric Castet and Laurent Ducasse and Alain
Fritsch",
title = "From organic superconductors to {DNA}: {Fragment}
orbital-based model",
journal = j-IJQC,
volume = "106",
number = "3",
pages = "734--746",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20838",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Oct 2005",
}
@Article{Aranyosiova:2006:IHB,
author = "Monika Aranyosiov{\'a} and Ol'ga Voll{\'a}rov{\'a} and
J{\'a}n Benko and Ivan {\v{c}}ernu{\v{s}}{\'a}k",
title = "Intramolecular hydrogen bonds in thiolato-,
sulfenato-, and {sulfinato-Co(III)} complexes",
journal = j-IJQC,
volume = "106",
number = "3",
pages = "747--763",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20839",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Oct 2005",
}
@Article{Fromager:2006:ESC,
author = "Emmanuel Fromager and Christian Teichteil and Laurent
Maron",
title = "Extraction of shape-consistent spin-orbit
pseudo-potential from an effective spin-orbit parameter
and application to the tellurium atom",
journal = j-IJQC,
volume = "106",
number = "3",
pages = "764--771",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20840",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Oct 2005",
}
@Article{Anonymous:2006:LHL,
author = "Anonymous",
title = "Lulu {Huang}, {Lou Massa}, {Jerome Karle}, {``Kernel}
energy method illustrated with peptides,''
{Internationl Journal} of {Quantum Chemistry} (2005)
103(6) 808--817",
journal = j-IJQC,
volume = "106",
number = "3",
pages = "772--772",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20847",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Nov 2005",
}
@Article{Franz:2006:MSM,
author = "Jan Franz",
title = "Multi-state multi-reference {M{\o}ller--Plesset}
second-order perturbation theory for molecular
calculations",
journal = j-IJQC,
volume = "106",
number = "4",
pages = "773--786",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20848",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:45 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 Oct 2005",
}
@Article{Thompson:2006:TIB,
author = "David C. Thompson and Paul W. Ayers",
title = "Thinking inside the box: {Novel} linear scaling
algorithm for {Coulomb} potential evaluation",
journal = j-IJQC,
volume = "106",
number = "4",
pages = "787--794",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20849",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Nov 2005",
}
@Article{Kalogiratou:2006:CEO,
author = "Z. Kalogiratou and Th. Monovasilis and T. E. Simos",
title = "Computation of the eigenvalues of the one-dimensional
{Schr{\"o}dinger} equation by symplectic methods",
journal = j-IJQC,
volume = "106",
number = "4",
pages = "795--802",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20816",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Sep 2005",
}
@Article{Shimazaki:2006:TSM,
author = "Tomomi Shimazaki and Koichi Yamashita",
title = "Theoretical study of molecular conduction: {I}.
{Effective Green}'s function based on perturbation
theory",
journal = j-IJQC,
volume = "106",
number = "4",
pages = "803--813",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20819",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Sep 2005",
}
@Article{Kar:2006:BSH,
author = "Sabyasachi Kar and Y. K. Ho",
title = "Bound states of helium atom in dense plasmas",
journal = j-IJQC,
volume = "106",
number = "4",
pages = "814--822",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20822",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Nov 2005",
}
@Article{Estrada:2006:ABM,
author = "Ernesto Estrada and Juan A.
Rodr{\'\i}guez-Vel{\'a}zquez and Milan Randi{\'c}",
title = "Atomic branching in molecules",
journal = j-IJQC,
volume = "106",
number = "4",
pages = "823--832",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20850",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 Nov 2005",
}
@Article{Gogtas:2006:QWPa,
author = "Fahrettin Gogtas and Niyazi Bulut",
title = "Quantum wave packet study of {N($^2$D) $+$ H$_2$}
reactive scattering",
journal = j-IJQC,
volume = "106",
number = "4",
pages = "833--838",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20846",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 Oct 2005",
}
@Article{Huang:2006:SPR,
author = "Zhi-Xiang Huang and Xian-Liang Wu",
title = "Symplectic partitioned {Runge--Kutta} scheme for
{Maxwell}'s equations",
journal = j-IJQC,
volume = "106",
number = "4",
pages = "839--842",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20852",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 Oct 2005",
}
@Article{Kar:2006:CCU,
author = "Tapas Kar and Steve Scheiner",
title = "Cooperativity of conventional and unconventional
hydrogen bonds involving imidazole",
journal = j-IJQC,
volume = "106",
number = "4",
pages = "843--851",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20854",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Nov 2005",
}
@Article{Elango:2006:AEE,
author = "M. Elango and R. Parthasarathi and V. Subramanian and
P. K. Chattaraj",
title = "Alkylation of enolates: {An} electrophilicity
perspective",
journal = j-IJQC,
volume = "106",
number = "4",
pages = "852--862",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20844",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Oct 2005",
}
@Article{Abu-Eittah:2006:TID,
author = "Rafie H. Abu-Eittah and Adel A. Mohamed and Ahmed M.
Al-Omar",
title = "Theoretical investigation of the decomposition of acyl
azides: {Molecular} orbital treatment",
journal = j-IJQC,
volume = "106",
number = "4",
pages = "863--875",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20792",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 Oct 2005",
}
@Article{Shchavlev:2006:DCS,
author = "Andrew E. Shchavlev and Alexei N. Pankratov and Alexei
V. Shalabay",
title = "{DFT} computational studies on rotation barriers,
tautomerism, intramolecular hydrogen bond, and solvent
effects in 8-hydroxyquinoline",
journal = j-IJQC,
volume = "106",
number = "4",
pages = "876--886",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20759",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Oct 2005",
}
@Article{Goswami:2006:TSS,
author = "Biplab Goswami and Chanchal Ghosh and Sougata Pal and
Pranab Sarkar",
title = "Theoretical studies of structural and electronic
properties of {Al$_n$As$_n$} clusters",
journal = j-IJQC,
volume = "106",
number = "4",
pages = "887--893",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20820",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Sep 2005",
}
@Article{Sun:2006:TSM,
author = "Hao Sun and Hong-Qing He and Bo Hong and Ying-Fei
Chang and Zhe An and Rong-Shun Wang",
title = "Theoretical study of the mechanism of {CH$_2$CO} +
{CN} reaction",
journal = j-IJQC,
volume = "106",
number = "4",
pages = "894--905",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20780",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Oct 2005",
}
@Article{Mendizabal:2006:CSA,
author = "Fernando Mendizabal and Dana Reyes and Claudio
Olea-Azar",
title = "Complexes self-associate by hydrogen bonding and
metallophilic attraction: {Theoretical} study",
journal = j-IJQC,
volume = "106",
number = "4",
pages = "906--912",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20814",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Oct 2005",
}
@Article{Sen:2006:ISE,
author = "Kakali Sen and Samita Basu and Dhananjay
Bhattacharyya",
title = "Ab initio studies on excited state intramolecular
electron transfer in 4-amino-{N}-methylphthalimide and
3-amino-{N}-methylphthalimide",
journal = j-IJQC,
volume = "106",
number = "4",
pages = "913--927",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20866",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Nov 2005",
}
@Article{Vila:2006:HBI,
author = "Antonio Vila and Ricardo A. Mosquera",
title = "Are the hydrogen bonds involving sulfur bases inverse
or anomalous?",
journal = j-IJQC,
volume = "106",
number = "4",
pages = "928--934",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20853",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Nov 2005",
}
@Article{Du:2006:CDH,
author = "Dongmei Du and Zhengyu Zhou",
title = "Chiral discrimination in hydrogen-bonded complexes of
hydrogen peroxide with methyl hydroperoxide:
{Theoretical} study",
journal = j-IJQC,
volume = "106",
number = "4",
pages = "935--942",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20790",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Oct 2005",
}
@Article{Muniz:2006:HMC,
author = "E. P. Muniz and F. E. Jorge",
title = "{HF} and {MP2} calculations on {CN$^-$}, {N$_2$},
{AlF}, {SiO}, {PN}, {SC}, {ClB}, and {P$_2$} using
correlated molecular wave functions",
journal = j-IJQC,
volume = "106",
number = "4",
pages = "943--951",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20791",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Sep 2005",
}
@Article{Shinoda:2006:RRO,
author = "Hiroyuki Shinoda and Yoshihiro Mori and Mineyuki
Mizuguchi",
title = "Reinvestigation into the ring-opening process of
monochloroethylene oxide by quantum chemical
calculations",
journal = j-IJQC,
volume = "106",
number = "4",
pages = "952--959",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20843",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 Oct 2005",
}
@Article{Qu:2006:ESS,
author = "Yuhui Qu and Wanyong Ma and Xiufang Bian and Hongwei
Tang and Weixing Tian",
title = "Electronic structure and stability of {BP} clusters:
theoretical calculations for {(BP)$_n$} $ (n = 2 {\rm -
-}4)$",
journal = j-IJQC,
volume = "106",
number = "4",
pages = "960--967",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20818",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Sep 2005",
}
@Article{Guo:2006:GPG,
author = "Ling Guo and Haishun Wu",
title = "Gallium phosphides {GA$_m$P$_n$} $ (m + n = 2 {\rm -
-}5)$ and their anions: {Structures}, electron
affinities, and vibrational frequencies",
journal = j-IJQC,
volume = "106",
number = "4",
pages = "968--980",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20779",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Oct 2005",
}
@Article{Lohr:2006:SHM,
author = "Lawrence L. Lohr and S. M. Blinder",
title = "Semiempirical hyperspherical model for {$^4$He$_N$}
clusters",
journal = j-IJQC,
volume = "106",
number = "4",
pages = "981--985",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20845",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 Oct 2005",
}
@Article{Dunne:2006:QCF,
author = "Lawrence J. Dunne and Anna-Karin Axelsson and Neil
McN. Alford and Jonathan Breeze and Xavi Aupi and Erkki
J. Br{\"a}ndas",
title = "Quasi-classical fluctuation--dissipation description
of dielectric loss in oxides with implications for
quantum information processing",
journal = j-IJQC,
volume = "106",
number = "4",
pages = "986--993",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20789",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Oct 2005",
}
@Article{Romeike:2006:CIM,
author = "C. Romeike and M. R. Wegewijs and W. Wenzel and M.
Ruben and H. Schoeller",
title = "Charge-induced modulation of magnetic interactions in
a $ [2 \times 2] $ metal-organic grid complex",
journal = j-IJQC,
volume = "106",
number = "4",
pages = "994--1000",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20824",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 Oct 2005",
}
@Article{Selvarengan:2006:TSC,
author = "P. Selvarengan and P. Kolandaivel",
title = "Theoretical study of {CH{\ldots}O} hydrogen bond in
proton transfer reaction of glycine",
journal = j-IJQC,
volume = "106",
number = "4",
pages = "1001--1008",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20817",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Oct 2005",
}
@Article{Ventura:2006:EBT,
author = "E. Ventura and S. A. {Do Monte} and W. Fragoso and C.
F. Braga and R. C. M. U. Ara{\'u}jo",
title = "Effects of $ \pi $ bond type, backbone size, and
halogen on structural and spectroscopic properties of
hydrogen-bonded complexes of the {X H} {\ldots} $ \pi $
type between alkenes or alkynes and haloacids {(HF and
HCl)}",
journal = j-IJQC,
volume = "106",
number = "4",
pages = "1009--1019",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20823",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 Oct 2005",
}
@Article{Sun:2006:ESP,
author = "Mengtao Sun",
title = "Excited state properties of the chromophore of the
{asFP595} chromoprotein: {2D} and {3D} theoretical
analyses",
journal = j-IJQC,
volume = "106",
number = "4",
pages = "1020--1026",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20815",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Oct 2005",
}
@Article{Solimannejad:2006:NSO,
author = "Mohammad Solimannejad and Seyed Kamran Moayedi and
Majid Tavakoli",
title = "Nonperturbative solutions for one-dimensional
{Schr{\"o}dinger} equation with position-dependent
mass",
journal = j-IJQC,
volume = "106",
number = "5",
pages = "1027--1031",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20861",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:45 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Nov 2005",
}
@Article{Douvropoulos:2006:SPI,
author = "Theodosios G. Douvropoulos and Cleanthes A.
Nicolaides",
title = "Semiclassical path integral theory of a double-well
potential in an electric field",
journal = j-IJQC,
volume = "106",
number = "5",
pages = "1032--1042",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20865",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Nov 2005",
}
@Article{Nagy:2006:HEG,
author = "{\'A}. Nagy",
title = "Hierarchy of equations in the generalized density
functional theory",
journal = j-IJQC,
volume = "106",
number = "5",
pages = "1043--1051",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20872",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Nov 2005",
}
@Article{Yamaguchi:2006:BHM,
author = "K. Yamaguchi and M. Nakano and H. Nagao and M. Okumura
and S. Yamanaka and T. Kawakami and S. Yamada and D.
Yamaki and Y. Kitagawa and R. Takeda and H. Nitta",
title = "{$N$}-band {Hubbard} models. {III}. {Boson--fermion}
and interaction--boson models for {high-T$_c$}
superconductivity",
journal = j-IJQC,
volume = "106",
number = "5",
pages = "1052--1075",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20851",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Nov 2005",
}
@Article{Zhang:2006:IQC,
author = "Weichao Zhang and Benni Du",
title = "Ab initio quantum chemical studies of reaction
mechanism for {CN} with {CH$_2$CO}",
journal = j-IJQC,
volume = "106",
number = "5",
pages = "1076--1085",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20884",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Nov 2005",
}
@Article{Li:2006:ISR,
author = "X. Li and Y. Zhao and X. Jing and F. Liu and F. Hao",
title = "Ab initio study of {Rg$_2$I$^-$ (Rg $=$ Ar, Kr, Xe)}",
journal = j-IJQC,
volume = "106",
number = "5",
pages = "1086--1092",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20871",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Nov 2005",
}
@Article{Piris:2006:NAT,
author = "Mario Piris",
title = "A new approach for the two-electron cumulant in
natural orbital functional theory",
journal = j-IJQC,
volume = "106",
number = "5",
pages = "1093--1104",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20858",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Nov 2005",
}
@Article{Rakityansky:2006:ACI,
author = "S. A. Rakityansky and N. Elander",
title = "Analyzing the contribution of individual resonance
poles of the {$S$}-matrix to two-channel scattering",
journal = j-IJQC,
volume = "106",
number = "5",
pages = "1105--1129",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20859",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Nov 2005",
}
@Article{Soscun:2006:BSD,
author = "Humberto Sosc{\'u}n and Olga Castellano and Yaneth
Berm{\'u}dez and Carlos Toro and Nestor Cubill{\'a}n
and Alan Hinchliffe and Xuan Nguyen Phu",
title = "{B3LYP} study of the dipole moment and the static
dipole (hyper)polarizabilities of para-nitroaniline in
gas phase",
journal = j-IJQC,
volume = "106",
number = "5",
pages = "1130--1137",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20821",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 Nov 2005",
}
@Article{Wang:2006:FAD,
author = "Yan-Qiu Wang and Jing-Yi Zhu and Li Wang and Shu-Lin
Cong",
title = "Field-assisted dissociative ionization of
{CH$_2$I$_2$} induced by femtosecond laser field",
journal = j-IJQC,
volume = "106",
number = "5",
pages = "1138--1144",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20874",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 Nov 2005",
}
@Article{Xiao:2006:TSI,
author = "Hua Xiao and Bei Feng-Li and Wang Xin and Yang Xu-Jie
and Lu Lu-De",
title = "Theoretical study of initiated reaction mechanism of
polymerization of maleic anhydride catalyzed by
{OH$^{-1}$} anion",
journal = j-IJQC,
volume = "106",
number = "5",
pages = "1145--1152",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20864",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Nov 2005",
}
@Article{Penotti:2006:ESB,
author = "Fabio E. Penotti",
title = "Electronic structure of {BeH$_2$}",
journal = j-IJQC,
volume = "106",
number = "5",
pages = "1153--1159",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20868",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Nov 2005",
}
@Article{Jalkanen:2006:UVS,
author = "K. J. Jalkanen and V. W{\"u}rtz J{\"u}rgensen and A.
Claussen and A. Rahim and G. M. Jensen and R. C. Wade
and F. Nardi and C. Jung and I. M. Degtyarenko and R.
M. Nieminen and F. Herrmann and M. Knapp-Mohammady and
T. A. Niehaus and K. Frimand and S. Suhai",
title = "Use of vibrational spectroscopy to study protein and
{DNA} structure, hydration, and binding of
biomolecules: {A} combined theoretical and experimental
approach",
journal = j-IJQC,
volume = "106",
number = "5",
pages = "1160--1198",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20863",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Dec 2005",
}
@Article{Yang:2006:BSR,
author = "Yong Yang and Weijun Zhang and Xiaoming Gao",
title = "Blue-shifted and red-shifted hydrogen bonds:
{Theoretical} study of the {CH$_3$CHO\dottedbond{}HNO}
complexes",
journal = j-IJQC,
volume = "106",
number = "5",
pages = "1199--1207",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20873",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Nov 2005",
}
@Article{Martin:2006:DTN,
author = "Bodo Martin and Timothy Clark",
title = "Dispersion treatment for {NDDO}-based semiempirical
{MO} techniques",
journal = j-IJQC,
volume = "106",
number = "5",
pages = "1208--1216",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20856",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Nov 2005",
}
@Article{Rao:2006:PAF,
author = "J. Srinivasa Rao and G. Narahari Sastry",
title = "Proton affinity of five-membered heterocyclic amines:
{Assessment} of computational procedures",
journal = j-IJQC,
volume = "106",
number = "5",
pages = "1217--1224",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20862",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Nov 2005",
}
@Article{Apostolova:2006:FCF,
author = "E. S. Apostolova",
title = "Fe({CO})$_4$ flexible as a two-level system avoided
conical intersection",
journal = j-IJQC,
volume = "106",
number = "5",
pages = "1225--1236",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20860",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Nov 2005",
}
@Article{Bharatam:2006:PES,
author = "P. V. Bharatam and Amita and D. Kaur and P. Senthil
Kumar",
title = "Potential energy surface of thionylimide",
journal = j-IJQC,
volume = "106",
number = "5",
pages = "1237--1249",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20876",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Nov 2005",
}
@Article{Guo:2006:DFS,
author = "Ling Guo and Hai-Shun Wu",
title = "Density functional study of structural and electronic
properties of {Al$_n$N} $ (1 \leq n \leq 12)$
clusters",
journal = j-IJQC,
volume = "106",
number = "5",
pages = "1250--1257",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20870",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Nov 2005",
}
@Article{Srivastava:2006:NCO,
author = "Vipin Srivastava and A. Ramesh Naidu",
title = "New classes of orthogonal polynomials",
journal = j-IJQC,
volume = "106",
number = "5",
pages = "1258--1266",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20890",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Nov 2005",
}
@Article{Mei:2006:THB,
author = "Ye Mei and Emilia L. Wu and K. L. Han and J. Z. H.
Zhang",
title = "Treating hydrogen bonding in ab initio calculation of
biopolymers",
journal = j-IJQC,
volume = "106",
number = "5",
pages = "1267--1276",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20875",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Nov 2005",
}
@Article{Bernardi:2006:TSW,
author = "R. C. Bernardi and D. E. B. Gomes and P. G. Pascutti
and A. S. Ito and A. T. Ota",
title = "Theoretical studies on water--tetracaine interaction",
journal = j-IJQC,
volume = "106",
number = "5",
pages = "1277--1282",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20881",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 Nov 2005",
}
@Article{Anonymous:2006:ZKT,
author = "Anonymous",
title = "{Z. Kalogiratou}, {Th. Monovasilis}, {T. E. Simos},
{Computation} of the eigenvalues of the one-dimensional
{Schr{\"o}dinger} equation by symplectic methods,
{International Journal of Quantum Chemistry} (2006)
{\bf 106}(4) 795--802",
journal = j-IJQC,
volume = "106",
number = "5",
pages = "1283--1283",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20877",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Jan 2006",
}
@Article{Vayssilov:2006:P,
author = "Georgi Vayssilov and Tzonka Mineva",
title = "Preface",
journal = j-IJQC,
volume = "106",
number = "6",
pages = "1285--1285",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20904",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:46 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Dec 2005",
}
@Article{Anonymous:2006:LPb,
author = "Anonymous",
title = "List of participants",
journal = j-IJQC,
volume = "106",
number = "6",
pages = "1286--1290",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20905",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Dec 2005",
}
@Article{Kondov:2006:CST,
author = "Ivan Kondov and Haobin Wang and Michael Thoss",
title = "Computational study of titanium {(IV)} complexes with
organic chromophores",
journal = j-IJQC,
volume = "106",
number = "6",
pages = "1291--1303",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20885",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Dec 2005",
}
@Article{Mihaylov:2006:TSS,
author = "Tzvetan Mihaylov and Ivelina Georgieva and G{\"u}nther
Bauer and Irena Kostova and Ilia Manolov and Natasha
Trendafilova",
title = "Theoretical study of the substituent effect on the
intramolecular hydrogen bonds in di(4-hydroxycoumarin)
derivatives",
journal = j-IJQC,
volume = "106",
number = "6",
pages = "1304--1315",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20886",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Dec 2005",
}
@Article{Georgieva:2006:CES,
author = "Miglena K. Georgieva and Evelina A. Velcheva",
title = "Computational and experimental studies on the {IR}
spectra and structure of the simplest nitriles {(C$_1$
and C$_2$)}, their anions, and radicals",
journal = j-IJQC,
volume = "106",
number = "6",
pages = "1316--1322",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20887",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Dec 2005",
}
@Article{Vitnik:2006:MOI,
author = "{\v{Z}}eljko J. Vitnik and Vesna D. Kiricojevi{\'c}
and Milovan D. Ivanovi{\'c} and Ivan O. Jurani{\'c}",
title = "Molecular orbital investigation of various reaction
pathways in reaction of ketones with bromoform",
journal = j-IJQC,
volume = "106",
number = "6",
pages = "1323--1329",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20888",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Dec 2005",
}
@Article{Constantinescu:2006:CSM,
author = "Mircea Constantinescu and Daniela Ivanov",
title = "Computational study of maleamic acid cyclodehydration
with acetic anhydride",
journal = j-IJQC,
volume = "106",
number = "6",
pages = "1330--1337",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20889",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Nov 2005",
}
@Article{Daskalova:2006:CSE,
author = "Lalka I. Daskalova and Ivan Binev",
title = "Computational study of energies and structures of
2,4,6-pyrimidinetrione and its anions",
journal = j-IJQC,
volume = "106",
number = "6",
pages = "1338--1345",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20891",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Dec 2005",
}
@Article{Rangelov:2006:QCM,
author = "Miroslav A. Rangelov and Georgi N. Vayssilov and
Dimiter D. Petkov",
title = "Quantum chemical model study of the acyl migration in
$ 2^\prime $ (3$^\prime $)-formylnucleosides",
journal = j-IJQC,
volume = "106",
number = "6",
pages = "1346--1356",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20892",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Dec 2005",
}
@Article{Nathaniel:2006:DFS,
author = "Rachel Nathaniel and Tzonka Mineva and Rositca
Nikolova and Anka Bojilova",
title = "Density functional study of the interaction of 3-($
\omega $-bromoacetyl)coumarin with phosphites",
journal = j-IJQC,
volume = "106",
number = "6",
pages = "1357--1366",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20893",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Dec 2005",
}
@Article{Matanovic:2006:AVS,
author = "I. Matanovi{\'c} and N. Do{\v{s}}li{\'c}",
title = "Anharmonic vibrational spectra of acetylacetone",
journal = j-IJQC,
volume = "106",
number = "6",
pages = "1367--1374",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20894",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Dec 2005",
}
@Article{Zhechkov:2006:PGP,
author = "Lyuben Zhechkov and Thomas Heine and Gotthard
Seifert",
title = "Physisorption of {N$_2$} on graphene platelets: {An
Ab} initio study",
journal = j-IJQC,
volume = "106",
number = "6",
pages = "1375--1382",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20895",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Dec 2005",
}
@Article{Ivanova:2006:ESI,
author = "A. Ivanova and G. Madjarova and A. Tadjer and N.
Gospodinova",
title = "Effect of solvation and intermolecular interactions on
the structure and optical properties of {PANI}
oligomers",
journal = j-IJQC,
volume = "106",
number = "6",
pages = "1383--1395",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20896",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Dec 2005",
}
@Article{Mineva:2006:OHT,
author = "Tzonka Mineva and Thomas Heine",
title = "Orbital hardness tensors from hydrogen through xenon
from {Kohn--Sham} perturbed orbitals",
journal = j-IJQC,
volume = "106",
number = "6",
pages = "1396--1405",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20897",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Dec 2005",
}
@Article{Rusu:2006:MTS,
author = "T. Rusu and V. Bulacovschi",
title = "Multiobjective {Tabu Search} method used in
chemistry",
journal = j-IJQC,
volume = "106",
number = "6",
pages = "1406--1412",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20898",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Dec 2005",
}
@Article{Ogurtsov:2006:MMP,
author = "I. Ya. Ogurtsov and I. Balan and G. Munteanu",
title = "Multipole moments and polarizability of molecular
systems with {D$_{3h}$} symmetry in orbitally
degenerate states",
journal = j-IJQC,
volume = "106",
number = "6",
pages = "1413--1418",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20899",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Dec 2005",
}
@Article{Drakova:2006:TTD,
author = "D. Drakova and M. Nedjalkova and G. Doyen",
title = "Theory of tip-dependent imaging of adsorbates in the
{STM}: {CO} on {Cu(111)}",
journal = j-IJQC,
volume = "106",
number = "6",
pages = "1419--1431",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20900",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Dec 2005",
}
@Article{Pinto-Bazurco:2006:QQI,
author = "Mariano Pinto-Bazurco and Ivanka Tsakovska and Ilza
Pajeva",
title = "{QSAR} and {3D QSAR} of inhibitors of the epidermal
growth factor receptor",
journal = j-IJQC,
volume = "106",
number = "6",
pages = "1432--1444",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20901",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Dec 2005",
}
@Article{Curteanu:2006:NNB,
author = "Silvia Curteanu and Corneliu Petrila",
title = "Neural network-based modeling for semi-batch and
nonisothermal free radical polymerization",
journal = j-IJQC,
volume = "106",
number = "6",
pages = "1445--1456",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20902",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Dec 2005",
}
@Article{Ionescu:2006:TSS,
author = "Sorana Ionescu and Carmen C. Diaconu and Mihaela
Hillebrand",
title = "Theoretical study of some verapamil derivatives",
journal = j-IJQC,
volume = "106",
number = "6",
pages = "1457--1464",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20903",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Dec 2005",
}
@Article{Ishimoto:2006:AEV,
author = "Takayoshi Ishimoto and Masanori Tachikawa and Umpei
Nagashima",
title = "Analysis of exponent values in {Gaussian}-type
functions for development of protonic and deuteronic
basis functions",
journal = j-IJQC,
volume = "106",
number = "7",
pages = "1465--1476",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20932",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:46 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Jan 2006",
}
@Article{Umezawa:2006:ROB,
author = "Naoto Umezawa and Toyohiro Chikyow",
title = "Role of the one-body {Jastrow} factor in the
transcorrelated self-consistent field equation",
journal = j-IJQC,
volume = "106",
number = "7",
pages = "1477--1486",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20931",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Jan 2006",
}
@Article{Ayers:2006:NCR,
author = "Paul W. Ayers and Ernest R. Davidson",
title = "Necessary conditions for the {$N$}-representability of
pair distribution functions",
journal = j-IJQC,
volume = "106",
number = "7",
pages = "1487--1498",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20880",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Jan 2006",
}
@Article{Kohout:2006:ASE,
author = "M. Kohout and F. R. Wagner and Y. Grin",
title = "Atomic shells from the electron localizability in
momentum space",
journal = j-IJQC,
volume = "106",
number = "7",
pages = "1499--1507",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20925",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Jan 2006",
}
@Article{Liu:2006:DST,
author = "Feng-Ling Liu and Ai-Ming Du and Wei-Ling Guo and
Yu-Qing Zhai and Shuai Feng and Su-Jing Wang",
title = "{DFT} study of three {C$_{22}$H$_{14}$} isomers of
tripentaprismane",
journal = j-IJQC,
volume = "106",
number = "7",
pages = "1508--1515",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20923",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Jan 2006",
}
@Article{Cardoen:2006:FHF,
author = "Wim Cardoen and Jack Simons and Robert J. Gdanitz",
title = "{F $+$ H$_2$ $ \rightarrow $ FH $+$ H} potential
energy surface: {Construction} of the reference
configuration state function space and {MR-ACPF-2}
results",
journal = j-IJQC,
volume = "106",
number = "7",
pages = "1516--1527",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20935",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Jan 2006",
}
@Article{Yin:2006:DCR,
author = "Wenjuan Yin and Shihai Yan and Mei Qin and Zhiqiang Li
and Yuxiang Bu",
title = "Different catalysis role of in-loop and out-of-loop
waters in assisting {HNS\slash HSN} proton transfer
isomerizations: {Bridging} vs. surrounding effect",
journal = j-IJQC,
volume = "106",
number = "7",
pages = "1528--1543",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20920",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Jan 2006",
}
@Article{Xu:2006:FES,
author = "L. N. Xu and L. L. Zhang and Z. Guo and L. X. Zhou",
title = "Full electronic structure calculation of the
biological activity in {P173L} enzyme",
journal = j-IJQC,
volume = "106",
number = "7",
pages = "1544--1550",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20915",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Jan 2006",
}
@Article{Zhang:2006:TSM,
author = "Yi-Quan Zhang and Cheng-Lin Luo",
title = "Theoretical study of the magnetic exchange coupling
behavior substituting {Cr(III)} with {Mo(III)} in
cyano-bridged transition metal complexes",
journal = j-IJQC,
volume = "106",
number = "7",
pages = "1551--1560",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20882",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Jan 2006",
}
@Article{Xu:2006:LHE,
author = "Xiao Juan Xu and He Ming Xiao and Xiu Fang Ma and Xue
Hai Ju",
title = "Looking for high-energy density compounds among
hexaazaadamantane derivatives with {CN}, {NC}, and
{ONO$_2$} groups",
journal = j-IJQC,
volume = "106",
number = "7",
pages = "1561--1568",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20909",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Jan 2006",
}
@Article{Meng:2006:DFS,
author = "Qingxi Meng and Ming Li and Jinsheng Zhang and Wei
Shen",
title = "Density function studies on the {PtCl$_2$}-catalyzed
asymmetric cycloisomerization reaction of hydroxylated
enynes",
journal = j-IJQC,
volume = "106",
number = "7",
pages = "1569--1579",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20936",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Jan 2006",
}
@Article{Rodriguez:2006:CES,
author = "Ana M. Rodr{\'\i}guez and Joseph C. P. Koo and Dante
E. Rojas and N{\'e}lida M. Peruchena and Ricardo D.
Enriz",
title = "Conformational and electronic study of
{N}-acetyl-{L}-isoleucine-{N}-methylamide using {DFT}
and {IPCM} calculations",
journal = j-IJQC,
volume = "106",
number = "7",
pages = "1580--1595",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20883",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Jan 2006",
}
@Article{Topal:2006:CSS,
author = "Kevser G{\"o}{\c{c}}men Topal and Canan Unaleroglu and
Viktorya Aviyente",
title = "Computational study of the synthesis of benzoin
derivatives from benzil",
journal = j-IJQC,
volume = "106",
number = "7",
pages = "1596--1610",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20879",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Jan 2006",
}
@Article{Cundari:2006:CHV,
author = "Thomas R. Cundari and Aaron W. Pierpont and Hassan
Raba{\^a}",
title = "Carbon hydrogen versus carbon heteroatom activation by
a high-valent zirconium-imido complex",
journal = j-IJQC,
volume = "106",
number = "7",
pages = "1611--1619",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20908",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Jan 2006",
}
@Article{Yang:2006:SQT,
author = "Ciann-Dong Yang",
title = "Solving quantum trajectories in {Coulomb} potential by
quantum {Hamilton--Jacobi} theory",
journal = j-IJQC,
volume = "106",
number = "7",
pages = "1620--1639",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20878",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Dec 2005",
}
@Article{Chen:2006:TIT,
author = "Shyh-Jong Chen and Cheng Chen and Yaw-Shun Hong",
title = "Theoretical influence of third molecule on reaction
channels of weakly bound complex {CO$_2$} {\ldots} {HF}
systems",
journal = j-IJQC,
volume = "106",
number = "7",
pages = "1640--1652",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20906",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Jan 2006",
}
@Article{Sun:2006:CMS,
author = "Ying-Xin Sun and Yi Ren and Ning-Bew Wong and San-Yan
Chu and Ying Xue",
title = "Comprehensive mechanistic study of ion pair {S$_N$} 2
reactions of lithium isocyanate and methyl halides",
journal = j-IJQC,
volume = "106",
number = "7",
pages = "1653--1663",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20914",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Jan 2006",
}
@Article{Lu:2006:TSE,
author = "Shen-Zhuang Lu",
title = "Theoretical study of electric field-induced
intramolecular electron transfer in donor--acceptor
pairs via the rigid space and their suitability as
molecular electronic devices",
journal = j-IJQC,
volume = "106",
number = "7",
pages = "1664--1671",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20911",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Jan 2006",
}
@Article{Li:2006:TSR,
author = "Lai-Cai Li and Yan Zheng and Dong Zha and An-Min Tian
and Ming-Hou Xu",
title = "Theoretical studies on the reaction mechanism of
{CH$_2$CH} radical with {HNCO}",
journal = j-IJQC,
volume = "106",
number = "7",
pages = "1672--1682",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20917",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Jan 2006",
}
@Article{Kushwaha:2006:BDU,
author = "P. S. Kushwaha and P. C. Mishra",
title = "Binding of {$^3$O$_2$} and {$^1$O$_2$} to dyes used in
photodynamic therapy in gas phase and aqueous media",
journal = j-IJQC,
volume = "106",
number = "7",
pages = "1683--1696",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20919",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Jan 2006",
}
@Article{Datta:2006:SCH,
author = "Ayan Datta and Swapan K. Pati",
title = "Stability of cyclic {(H$_2$O)$_n$} clusters within
molecular solids: {Role} of aromaticity",
journal = j-IJQC,
volume = "106",
number = "7",
pages = "1697--1702",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20907",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Jan 2006",
}
@Article{Montanari:2006:IEC,
author = "B. Montanari and B. Civalleri and C. M.
Zicovich-Wilson and R. Dovesi",
title = "Influence of the exchange-correlation functional in
all-electron calculations of the vibrational
frequencies of corundum {($ \alpha $-Al$_2$O$_3$)}",
journal = j-IJQC,
volume = "106",
number = "7",
pages = "1703--1714",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20938",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Jan 2006",
}
@Article{Stashans:2006:EAS,
author = "Arvids Stashans and Ricardo Viteri and Javier Torres",
title = "Ethanol adsorption on {SrTiO$_3$} surfaces",
journal = j-IJQC,
volume = "106",
number = "7",
pages = "1715--1719",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20922",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Jan 2006",
}
@Article{Micha:2006:QDT,
author = "David A. Micha",
title = "Quantum dynamics with trajectories. {Introduction} to
quantum hydrodynamics",
journal = j-IJQC,
volume = "106",
number = "7",
pages = "1720--1720",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20945",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Jan 2006",
}
@Article{Maroulis:2006:CBD,
author = "George Maroulis",
title = "Comment on {``B3LYP density functional study on
spectroscopic properties of CuO$^-$ and CuS$^-$''}",
journal = j-IJQC,
volume = "106",
number = "7",
pages = "1721--1721",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20927",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
note = "See \cite{Midda:2005:BDF}.",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Jan 2006",
}
@Article{Zhang:2006:TMH,
author = "Yi-Liang Zhang and Zhong-Zhi Yang",
title = "Tautomerism and the maximum hardness principle",
journal = j-IJQC,
volume = "106",
number = "8",
pages = "1723--1735",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20952",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:46 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 Feb 2006",
}
@Article{Makowski:2006:ARN,
author = "Marcin Makowski and Marek T. Pawlikowski",
title = "Absorption, resonance, and near-resonance {Raman}
studies of the tetracyanoquinodimethane neutral and its
monoanion in terms of density functional theory and
complete active space self-consistent field methods",
journal = j-IJQC,
volume = "106",
number = "8",
pages = "1736--1748",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20941",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Mar 2006",
}
@Article{Liao:2006:RSS,
author = "Bo Liao and Jiawei Luo and Renfa Li and Wen Zhu",
title = "{RNA} secondary structure {2D} graphical
representation without degeneracy",
journal = j-IJQC,
volume = "106",
number = "8",
pages = "1749--1755",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20928",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Jan 2006",
}
@Article{Guo:2006:HWV,
author = "Xiaofeng Guo and D. J. Klein and Weigen Yan and
Yeong-Nan Yeh",
title = "Hyper-{Wiener} vector, {Wiener} matrix sequence, and
{Wiener} polynomial sequence of a graph",
journal = j-IJQC,
volume = "106",
number = "8",
pages = "1756--1761",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20958",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 Feb 2006",
}
@Article{Liu:2006:CAD,
author = "Shubin Liu",
title = "Conditions for accurate description of the electron
density of atoms and molecules",
journal = j-IJQC,
volume = "106",
number = "8",
pages = "1762--1768",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20963",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Feb 2006",
}
@Article{Grinberg:2006:PIT,
author = "Horacio Grinberg",
title = "Population inversion, temperature, and photon
distributions of the generalized fermionic {Ising}
ferromagnetic model: {Path}-integral representation of
the spin system",
journal = j-IJQC,
volume = "106",
number = "8",
pages = "1769--1781",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20975",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Mar 2006",
}
@Article{Ou:2006:CCT,
author = "Jianping Ou",
title = "Conjugated chemical trees with minimal energy and
prescribed diameter",
journal = j-IJQC,
volume = "106",
number = "8",
pages = "1782--1785",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20983",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Mar 2006",
}
@Article{Panin:2006:EFS,
author = "A. I. Panin",
title = "Electronic {Fock} space as associative superalgebra",
journal = j-IJQC,
volume = "106",
number = "8",
pages = "1786--1794",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20950",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Jan 2006",
}
@Article{Kryachko:2006:PRA,
author = "Eugene S. Kryachko",
title = "On the proof by reductio ad absurdum of the
{Hohenberg--Kohn} theorem for ensembles of fractionally
occupied states of {Coulomb} systems",
journal = j-IJQC,
volume = "106",
number = "8",
pages = "1795--1798",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20970",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Mar 2006",
}
@Article{Agacino:2006:APE,
author = "Esther Agacino and Ricardo Gait{\'a}n and Italo
Menconi",
title = "Acidity predictions in an electron propagator
approach",
journal = j-IJQC,
volume = "106",
number = "8",
pages = "1799--1808",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20953",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Feb 2006",
}
@Article{Polavarapu:2006:QMP,
author = "Prasad L. Polavarapu",
title = "Quantum mechanical predictions of chiroptical
vibrational properties",
journal = j-IJQC,
volume = "106",
number = "8",
pages = "1809--1814",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20942",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Jan 2006",
}
@Article{Zhang:2006:HOS,
author = "Xin Zhang and Ke-Li Han",
title = "High-order symplectic integration in quasi-classical
trajectory simulation: {Case} study for {O($^1$D)} +
{H$_2$}",
journal = j-IJQC,
volume = "106",
number = "8",
pages = "1815--1819",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20929",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 Jan 2006",
}
@Article{Alexander:2006:VRE,
author = "S. A. Alexander and R. L. Coldwell",
title = "Vibrational--rotational energies of all {H$_2$}
isotopomers using {Monte Carlo} methods",
journal = j-IJQC,
volume = "106",
number = "8",
pages = "1820--1826",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20939",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Jan 2006",
}
@Article{Du:2006:IMS,
author = "Benni Du and Weichao Zhang",
title = "Ab initio {MO} study of potential energy surface of
{NH$_2$} with {CN} reaction",
journal = j-IJQC,
volume = "106",
number = "8",
pages = "1827--1843",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20976",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 Mar 2006",
}
@Article{Luo:2006:RMR,
author = "Xiaoling Luo and Dianyong Tang and Ming Li",
title = "Revealing the mechanism of {Rh(I)-catalyzed}
hydroformylation of 4-pyridylethene derivatives: {DFT}
study",
journal = j-IJQC,
volume = "106",
number = "8",
pages = "1844--1852",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20913",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 Jan 2006",
}
@Article{Wathelet:2006:APE,
author = "Val{\'e}rie Wathelet and Julien Preat and Micha{\"e}l
Bouhy and Mich{\`e}le Fontaine and Eric A. Perp{\`e}te
and Jean-Marie Andr{\'e} and Denis Jacquemin",
title = "Assessment of {PBE0} for evaluating the absorption
spectra of carbonyl molecules",
journal = j-IJQC,
volume = "106",
number = "8",
pages = "1853--1859",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20982",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 Mar 2006",
}
@Article{Guan:2006:DFS,
author = "Wei Guan and Li-Kai Yan and Zhong-Min Su and En-Bo
Wang and Xiao-Hong Wang",
title = "Density functional study of protonation sites of {$
\alpha $-{Keggin}} isopolyanions",
journal = j-IJQC,
volume = "106",
number = "8",
pages = "1860--1864",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20965",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 Mar 2006",
}
@Article{Kruger:2006:PUS,
author = "Thomas Kr{\"u}ger",
title = "Periodane---An unexpectedly stable molecule of unique
composition",
journal = j-IJQC,
volume = "106",
number = "8",
pages = "1865--1869",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20948",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 Jan 2006",
}
@Article{Zhang:2006:TSH,
author = "Aihua Zhang and Lan Li and Shujuan Sun and Zonghe Li",
title = "Theoretical studies of the hydrolysis reaction of {$
5^\prime $-AMP}",
journal = j-IJQC,
volume = "106",
number = "8",
pages = "1870--1877",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20946",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 Jan 2006",
}
@Article{Sun:2006:RMC,
author = "Shujuan Sun and Lan Li and Zonghe Li",
title = "Radical-mediated cytosine and 5-methylcytosine
hydrolytic deamination reactions",
journal = j-IJQC,
volume = "106",
number = "8",
pages = "1878--1884",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20955",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 Feb 2006",
}
@Article{Palafox:2006:IRS,
author = "M. A. Palafox and V. K. Rastogi and Lalit Mittal and
W. Kiefer and H. P. Mital",
title = "{IR} and {Raman} spectra, density functional
computations of vibrational spectrum, molecular
geometry, atomic charges, and some molecular properties
of 3-aminobenzonitrile molecule",
journal = j-IJQC,
volume = "106",
number = "8",
pages = "1885--1901",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20916",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 Feb 2006",
}
@Article{Tan:2006:TSG,
author = "Xiaojun Tan and Ping Li and Xiuli Yang and Dangsheng
Wang",
title = "Theoretical studies of the geometries of {H$_2$GeNaF}
an its insertion reaction with {R\bond{}H (R $=$ F, OH,
NH$_2$, CH$_3$)}",
journal = j-IJQC,
volume = "106",
number = "8",
pages = "1902--1906",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20961",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Feb 2006",
}
@Article{Azevedo:2006:IEF,
author = "S{\'e}rgio Azevedo and Fernando de Brito Mota",
title = "Influence of the electric field on {BN} conical
structures",
journal = j-IJQC,
volume = "106",
number = "8",
pages = "1907--1911",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20934",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Jan 2006",
}
@Article{Bartha:2006:DFC,
author = "F. Bartha and I. A. Howard and P. Geerlings and C.
{Van Alsenoy} and D. Vanderzande and T. J. Cleij and F.
Bog{\'a}r",
title = "Density functional crystal orbital study of
cyano-substituted poly(para-phenylene-vinylene) and
poly(quinoxaline-vinylene)",
journal = j-IJQC,
volume = "106",
number = "8",
pages = "1912--1923",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20937",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Jan 2006",
}
@Article{Imamura:2006:MDC,
author = "Akira Imamura and Yuriko Aoki",
title = "Molecular design of a $ \pi $-conjugated single-chain
electronically conductive polymer",
journal = j-IJQC,
volume = "106",
number = "8",
pages = "1924--1933",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20957",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Feb 2006",
}
@Article{Ding:2006:ELN,
author = "Fu-Jiang Ding and Yun-Qing He and Ke-Qing Zhao",
title = "Extrapolation of the linear and nonlinear
polarizabilities from ab initio finite oligomer
calculations",
journal = j-IJQC,
volume = "106",
number = "8",
pages = "1934--1942",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20926",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Jan 2006",
}
@Article{Nikitina:2006:MIE,
author = "E. Nikitina and V. Sulimov and F. Grigoriev and O.
Kondakova and S. Luschekina",
title = "Mixed implicit\slash explicit solvation models in
quantum mechanical calculations of binding enthalpy for
protein--ligand complexes",
journal = j-IJQC,
volume = "106",
number = "8",
pages = "1943--1963",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20943",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 Jan 2006",
}
@Article{Yan:2006:MMT,
author = "Liuming Yan and Jorge M. Seminario",
title = "Moletronics modeling toward molecular potentials",
journal = j-IJQC,
volume = "106",
number = "8",
pages = "1964--1969",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20949",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 Jan 2006",
}
@Article{Wilson:2006:BR,
author = "S. Wilson",
title = "Book review",
journal = j-IJQC,
volume = "106",
number = "8",
pages = "1970--1974",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20951",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Jan 2006",
}
@Article{Arnason:2006:CRE,
author = "Ingvar Arnason and {\'A}g{\'u}st Kvaran and Andras
Bodi",
title = "Comment on {``Relative Energies, Stereoelectronic
Interactions, and Conformational Interconversion in
Silacycloalkanes''}",
journal = j-IJQC,
volume = "106",
number = "8",
pages = "1975--1978",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20959",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
note = "See \cite{Freeman:2004:RES}.",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Feb 2006",
}
@Article{Gogtas:2006:QWPb,
author = "Fahrettin G{\"o}gtas",
title = "Quantum wave packet calculation of reaction
probabilities, cross sections, and rate constants for
{H$^+$} $+$ {LiH} $ \rightarrow $ {Li} $+$ {H}
reaction",
journal = j-IJQC,
volume = "106",
number = "9",
pages = "1979--1985",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20990",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:46 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Mar 2006",
}
@Article{Fernandez:2006:AFM,
author = "J. J. Fern{\'a}ndez and R. L{\'o}pez and I. Ema and G.
Ram{\'\i}rez and J. Fern{\'a}ndez Rico",
title = "Auxiliary functions for molecular integrals with
{Slater}-type orbitals. {I}. {Translation} methods",
journal = j-IJQC,
volume = "106",
number = "9",
pages = "1986--1997",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21002",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 Mar 2006",
}
@Article{Wang:2006:GMC,
author = "Weiping Wang and Bo Liao and Tianming Wang and Wen
Zhu",
title = "A graphical method to construct a phylogenetic tree",
journal = j-IJQC,
volume = "106",
number = "9",
pages = "1998--2005",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21001",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 Mar 2006",
}
@Article{Taveira:2006:MCC,
author = "A. M. A. Taveira and L. M. Brescansin and A. M.
Machado and M.-T. Lee",
title = "Multi-channel coupling effects for electronic
excitations leading to the {b\,$^3 \Sigma $}, {a\,$^3
\Sigma $}, and {c\,$^3 \Pi_u$} states of {H$_2$}",
journal = j-IJQC,
volume = "106",
number = "9",
pages = "2006--2013",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21006",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 Mar 2006",
}
@Article{DelRe:2006:MLA,
author = "Giuseppe {Del Re} and Amedeo Capobianco",
title = "{MO}-{LCAO} approach and ab initio computations",
journal = j-IJQC,
volume = "106",
number = "9",
pages = "2014--2025",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20971",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Mar 2006",
}
@Article{Toulouse:2006:SRV,
author = "Julien Toulouse and Paola Gori-Giorgi and Andreas
Savin",
title = "Scaling relations, virial theorem, and energy
densities for long-range and short-range density
functionals",
journal = j-IJQC,
volume = "106",
number = "9",
pages = "2026--2034",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20813",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Sep 2005",
}
@Article{Godfrey-Kittle:2006:EDM,
author = "Andrew Godfrey-Kittle and Mauricio Cafiero",
title = "Evaluation of {DFT} methods for computing the
interaction energies of homomolecular and
heteromolecular dimers of monosubstituted benzene",
journal = j-IJQC,
volume = "106",
number = "9",
pages = "2035--2043",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20969",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Mar 2006",
}
@Article{Barrera:2006:DIR,
author = "Mauricio Barrera and Fernando Zuloaga",
title = "Determination of the ionic radii by means of the
{Kohn--Sham} potential: {Identification} of the
chemical potential",
journal = j-IJQC,
volume = "106",
number = "9",
pages = "2044--2053",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20968",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 Mar 2006",
}
@Article{VonOertzen:2006:DRT,
author = "G. U. {Von Oertzen} and A. R. Gerson",
title = "{O} deficiency in the rutile {TiO$_2$} (110) surface:
{Ab} initio quantum chemical investigation of the
electronic properties",
journal = j-IJQC,
volume = "106",
number = "9",
pages = "2054--2064",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21007",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Mar 2006",
}
@Article{Bruhn:2006:LPA,
author = "George Bruhn and Ernest R. Davidson and Istvan Mayer
and Aurora E. Clark",
title = "{L{\"o}wdin} population analysis with and without
rotational invariance",
journal = j-IJQC,
volume = "106",
number = "9",
pages = "2065--2072",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20981",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Mar 2006",
}
@Article{Lu:2006:DCI,
author = "Jinfeng Lu and Songling Zhu and Zhengyu Zhou and
Qunyan Wu and Gang Zhao",
title = "{DFT} calculations of the ionization potentials and
electron affinities of serinamide",
journal = j-IJQC,
volume = "106",
number = "9",
pages = "2073--2081",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20918",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Mar 2006",
}
@Article{Zhang:2006:TSR,
author = "Liqun Zhang and Zhengyu Zhou and Dongmei Du and Pei
Yuan",
title = "Theoretical study of the reaction mechanism of proton
transfer in glycinamide",
journal = j-IJQC,
volume = "106",
number = "9",
pages = "2082--2089",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20924",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Mar 2006",
}
@Article{Destefani:2006:RUH,
author = "C. F. Destefani and J. D. M. Vianna and G. E.
Marques",
title = "Restricted and unrestricted {Hartree--Fock} approaches
applied to spherical quantum dots in a magnetic field",
journal = j-IJQC,
volume = "106",
number = "9",
pages = "2090--2099",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20984",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Mar 2006",
}
@Article{Sunel:2006:ELM,
author = "N. S{\"u}nel and E. Rizao{\v{g}}lu and K. Harigaya and
O. {\"O}zsoy",
title = "Effects of {Lagrangian} multipliers on {SWCNT} in real
space",
journal = j-IJQC,
volume = "106",
number = "9",
pages = "2100--2106",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20994",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Mar 2006",
}
@Article{Henriques:2006:CSS,
author = "Elsa S. Henriques and Marco A. C. Nascimento and Maria
Jo{\~a}o Ramos",
title = "Computational study of some benzamidine-based
inhibitors of thrombin-like snake venom proteinases",
journal = j-IJQC,
volume = "106",
number = "9",
pages = "2107--2121",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20999",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 Mar 2006",
}
@Article{Liu:2006:TSR,
author = "Ying Liu and Wenqing Liu and Yong Yang and Jianguo
Liu",
title = "Theoretical study of the red- and blue-shifted
hydrogen bonds of nitroxyl and acetylene dimers",
journal = j-IJQC,
volume = "106",
number = "9",
pages = "2122--2128",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21000",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Mar 2006",
}
@Article{Costa:2006:KSA,
author = "Luiz Ant{\^o}nio S. Costa and Trevor W. Hambley and
Willian R. Rocha and Wagner B. {De Almeida} and
H{\'e}lio F. {Dos Santos}",
title = "Kinetics and structural aspects of the cisplatin
interactions with guanine: {A} quantum mechanical
description",
journal = j-IJQC,
volume = "106",
number = "9",
pages = "2129--2144",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20979",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Mar 2006",
}
@Article{Gineityte:2006:SOE,
author = "V. Gineityte",
title = "Second-order effects in the {H{\"u}ckel} model of
perturbed alternant hydrocarbons and their coincidence
for specific one- and two-center perturbations",
journal = j-IJQC,
volume = "106",
number = "9",
pages = "2145--2160",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20978",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Mar 2006",
}
@Article{Cao:2006:PMB,
author = "Zexing Cao and Xi Jin and Zhaohui Zhou and Qianer
Zhang",
title = "Protonation of metal-bound $ \alpha
$-hydroxycarboxylate ligand and implication for the
role of homocitrate in nitrogenase: {Computational}
study of the oxy-bidentate chelate ring opening",
journal = j-IJQC,
volume = "106",
number = "9",
pages = "2161--2168",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20987",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 Mar 2006",
}
@Article{Deumens:2006:BR,
author = "Erik Deumens",
title = "Book review",
journal = j-IJQC,
volume = "106",
number = "9",
pages = "2169--2169",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20972",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Mar 2006",
}
@Article{Tchougreeff:2006:I,
author = "Andrei L. Tchougr{\'e}eff",
title = "Introduction",
journal = j-IJQC,
volume = "106",
number = "10",
pages = "2171--2172",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21070",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:47 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Apr 2006",
}
@Article{Evarestov:2006:DSS,
author = "R. A. Evarestov and E. A. Kotomin and Yu. F.
Zhukovskii",
title = "{DFT} study of a single {$F$} center in cubic
{SrTiO$_3$} perovskite",
journal = j-IJQC,
volume = "106",
number = "10",
pages = "2173--2183",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20855",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Nov 2005",
}
@Article{Nemukhin:2006:MDB,
author = "A. V. Nemukhin and B. L. Grigorenko and I. A. Topol
and S. K. Burt",
title = "Modeling dioxygen binding to the non-heme
iron-containing enzymes",
journal = j-IJQC,
volume = "106",
number = "10",
pages = "2184--2190",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20910",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Jan 2006",
}
@Article{Evarestov:2006:ICA,
author = "R. A. Evarestov and I. I. Tupitsyn and A. V. Bandura
and V. E. Alexandrov",
title = "Ab initio calculations and analysis of chemical
bonding in {SrTiO$_3$} and {SrZrO$_3$} cubic crystals",
journal = j-IJQC,
volume = "106",
number = "10",
pages = "2191--2200",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20869",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Nov 2005",
}
@Article{Yurenev:2006:ELH,
author = "P. V. Yurenev and A. V. Scherbinin and V. I.
Pupyshev",
title = "Energy levels of the hydrogen atom in a cylindrical
cavity",
journal = j-IJQC,
volume = "106",
number = "10",
pages = "2201--2207",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20867",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Nov 2005",
}
@Article{Moskovsky:2006:IRE,
author = "A. A. Moskovsky and V. V. Vanovschi and S. S.
Konyukhov and A. V. Nemukhin",
title = "Implementation of the replica-exchange molecular
dynamics method for rigid bodies",
journal = j-IJQC,
volume = "106",
number = "10",
pages = "2208--2213",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20940",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Jan 2006",
}
@Article{Irgibaeva:2006:IMR,
author = "I. S. Irgibaeva",
title = "Ab initio modeling of reaction of primary aliphatic
diamines with {CS$_2$} in alkaline medium",
journal = j-IJQC,
volume = "106",
number = "10",
pages = "2214--2221",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20944",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 Jan 2006",
}
@Article{Slanina:2006:EES,
author = "Zden{\v{e}}k Slanina and Shyi-Long Lee and Filip
Uhl{\'\i}k and Ludwik Adamowicz and Shigeru Nagase",
title = "Excited electronic states and relative stabilities of
{C$_{80}$} isomers",
journal = j-IJQC,
volume = "106",
number = "10",
pages = "2222--2228",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20912",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Jan 2006",
}
@Article{Subbotina:2006:CDP,
author = "Julia O. Subbotina and V. A. Bakulev and R. Herges and
W. M. F. Fabian",
title = "1,7-Cyclization of 1-diazo-2,4-pentadiene and its
heteroanalogues: {DFT} study",
journal = j-IJQC,
volume = "106",
number = "10",
pages = "2229--2235",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20947",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Feb 2006",
}
@Article{Buzko:2006:IDS,
author = "Vladimir Y. Buzko and Igor V. Sukhno and Margarita B.
Buzko and Julia O. Subbotina",
title = "Ab initio and {DFT} study of {Y$^{3+}$} hydration",
journal = j-IJQC,
volume = "106",
number = "10",
pages = "2236--2244",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20930",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Jan 2006",
}
@Article{Balakina:2006:SEG,
author = "Marina Yu. Balakina and Sergey E. Nefediev",
title = "Solvent effect on geometry and nonlinear optical
response of conjugated organic molecules",
journal = j-IJQC,
volume = "106",
number = "10",
pages = "2245--2253",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20980",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Mar 2006",
}
@Article{Cheranovskii:2006:EST,
author = "V. O. Cheranovskii and A. A. Chovpan and E. V.
Ezerskaya and I. {\"O}zkan",
title = "Energy spectrum and thermodynamics of anisotropic
spin-1\slash 2 two-leg ladder",
journal = j-IJQC,
volume = "106",
number = "10",
pages = "2254--2261",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20998",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 Mar 2006",
}
@Article{Deineka:2006:MHH,
author = "G. B. Deineka",
title = "{$2$D} model of {H$^+$} and {H(1s)} collision:
{Application} to charge transfer",
journal = j-IJQC,
volume = "106",
number = "10",
pages = "2262--2267",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20933",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Jan 2006",
}
@Article{Darkhovskii:2006:MPH,
author = "M. B. Darkhovskii and A. M. Tokmachev and A. L.
Tchougr{\'e}eff",
title = "{MNDO} parameterized hybrid {SLG\slash SCF} method as
used for molecular modeling of {Zn(II)} complexes",
journal = j-IJQC,
volume = "106",
number = "10",
pages = "2268--2280",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20956",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Feb 2006",
}
@Article{Nesterenko:2006:FSC,
author = "N. S. Nesterenko and A. V. Avdey and A. Yu Ermilov",
title = "{FTIR} study of the {CO} adsorption over {Pt\slash
MFI} catalysts: {Ab} initio interpretation",
journal = j-IJQC,
volume = "106",
number = "10",
pages = "2281--2289",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20997",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Mar 2006",
}
@Article{Yuryeva:2006:DMO,
author = "Elmira I. Yuryeva",
title = "{$ X_\alpha $-DVM} modelling of oxygen transport in
{YBa$_2$Cu$_3$O$_{7 - \delta }$} and {SrFeO$_3$}",
journal = j-IJQC,
volume = "106",
number = "10",
pages = "2290--2296",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21027",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Apr 2006",
}
@Article{Dolin:2006:LTS,
author = "S. P. Dolin and A. A. Khrulev and E. V. Polyakov and
T. Yu. Mikhailova and A. A. Levin",
title = "Low-temperature structural phase transitions in
crystalline bromo and iodo 9-hydroxyphenalenone
derivatives: {Quantum} chemistry employment",
journal = j-IJQC,
volume = "106",
number = "10",
pages = "2297--2304",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21082",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 Apr 2006",
}
@Article{Leszczynski:2006:P,
author = "Jerzy Leszczynski",
title = "Preface",
journal = j-IJQC,
volume = "106",
number = "11",
pages = "2305--2305",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21083",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:47 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 May 2006",
}
@Article{Fliegl:2006:ITC,
author = "Heike Fliegl and Christof H{\"a}ttig and Wim Klopper",
title = "Inclusion of the {(T)} triples correction into the
linear-$ r_{12} $ corrected coupled-cluster model
{CCSD(R12)}",
journal = j-IJQC,
volume = "106",
number = "11",
pages = "2306--2317",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20991",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Apr 2006",
}
@Article{Safouhi:2006:EMI,
author = "Hassan Safouhi and Ahmed Bouferguene",
title = "Extrapolation methods for improving convergence of
spherical {Bessel} integrals for the two-center
{Coulomb} integrals",
journal = j-IJQC,
volume = "106",
number = "11",
pages = "2318--2323",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21026",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Apr 2006",
}
@Article{Vadapalli:2006:ECC,
author = "Ravi K. Vadapalli and J. W. Mintmire",
title = "Endohedral carbon chains in chiral single-wall carbon
nanotubes",
journal = j-IJQC,
volume = "106",
number = "11",
pages = "2324--2330",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21005",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Apr 2006",
}
@Article{Blice-Baum:2006:CSS,
author = "Anna Blice-Baum and Aaron {Van Dyke} and Ian Sigmon
and E. Alan Salter and Andrzej Wierzbicki and Y. Pocker
and Greg T. Spyridis",
title = "Computational and spectroscopic studies concerning the
solvatochromic behavior of 1,3-disubstituted azulenes",
journal = j-IJQC,
volume = "106",
number = "11",
pages = "2331--2338",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20989",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Mar 2006",
}
@Article{Fuentes-Cabrera:2006:AIC,
author = "Miguel Fuentes-Cabrera and Pawel Lipkowski and Oscar
Huertas and Bobby G. Sumpter and Modesto Orozco and F.
Javier Luque and Jack C. Wells and Jerzy Leszczynski",
title = "Aromaticity-induced changes in electronic properties
of size-expanded {DNA} bases: {Case} of {xC}",
journal = j-IJQC,
volume = "106",
number = "11",
pages = "2339--2346",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20966",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Apr 2006",
}
@Article{Jin:2006:CDR,
author = "Ping Jin and Jane S. Murray and Peter Politzer",
title = "Computational determination of the relative
polarizabilities of molecular components",
journal = j-IJQC,
volume = "106",
number = "11",
pages = "2347--2355",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20974",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Apr 2006",
}
@Article{Ford-Green:2006:CSP,
author = "Jason Ford-Green and D. Majumdar and Jerzy
Leszczynski",
title = "Conformational studies on parathion",
journal = j-IJQC,
volume = "106",
number = "11",
pages = "2356--2365",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20977",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Apr 2006",
}
@Article{Allen:2006:III,
author = "Reeshemah N. Allen and M. K. Shukla and Jerzy
Leszczynski",
title = "Ab initio insight on the interaction of ascorbate with
{Li$^+$}, {Na$^+$}, {K$^+$}, {Be$^{2+}$}, {Mg$^{2+}$},
and {Ca$^{2+}$} metal cations",
journal = j-IJQC,
volume = "106",
number = "11",
pages = "2366--2372",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20973",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Apr 2006",
}
@Article{Harkless:2006:MDT,
author = "J. A. W. Harkless and K. K. Irikura",
title = "Multi-determinant trial functions in the determination
of the dissociation energy of the beryllium dimer:
{Quantum Monte Carlo} study",
journal = j-IJQC,
volume = "106",
number = "11",
pages = "2373--2378",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21014",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 Apr 2006",
}
@Article{Freeman:2006:STG,
author = "Fillmore Freeman and Mahshid Gomarooni",
title = "Singlet--triplet gaps and insertion reactions of
aminocyanocarbenes: {A} computational study of hydrogen
cyanide covalent dimers",
journal = j-IJQC,
volume = "106",
number = "11",
pages = "2379--2389",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21024",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 May 2006",
}
@Article{Freeman:2006:SRH,
author = "Fillmore Freeman and Radha M. Bathala and Jessica E.
Cavillo and Angela C. Huang and Tara K. Jackson and
Angelica Zavala Lopez-Mercado and Sandy Phung and Jenny
Suh and Diego O. {Valencia, Jr.}",
title = "[2,3]-sigmatropic rearrangements of hydrogen and alkyl
3-propenyl sulfoxides: {A} computational study",
journal = j-IJQC,
volume = "106",
number = "11",
pages = "2390--2397",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21067",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 May 2006",
}
@Article{Bouferguene:2006:GBQ,
author = "Ahmed Bouferguene and Hassan Safouhi",
title = "{Gauss--Bessel} quadrature: {A} tool for the
evaluation of {Barnett--Coulson}\slash {L{\"o}wdin}
functions",
journal = j-IJQC,
volume = "106",
number = "11",
pages = "2398--2407",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21079",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 May 2006",
}
@Article{Broer:2006:P,
author = "Ria Broer and Joop van Lenthe",
title = "Preface",
journal = j-IJQC,
volume = "106",
number = "12",
pages = "2409--2409",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21091",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:47 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 May 2006",
}
@Article{Broer:2006:MJG,
author = "Ria Broer and Joop van Lenthe",
title = "In memory of {Jaap G}. {Snijders} (1951--2003)",
journal = j-IJQC,
volume = "106",
number = "12",
pages = "2410--2411",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21037",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Apr 2006",
}
@Article{Anonymous:2006:BJG,
author = "Anonymous",
title = "Bibliography of {Jaap G}. {Snijders} 1977--2005:
{List} of publications",
journal = j-IJQC,
volume = "106",
number = "12",
pages = "2412--2421",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21092",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 May 2006",
}
@Article{Barysz:2006:SHH,
author = "Maria Barysz and Dariusz K{\l}odziera and Jerzy
Leszczy{\'n}ski and Aleksander Bilewicz",
title = "Structure and hydrolysis of the heavy alkaline earth
cations: {Relativistic} studies",
journal = j-IJQC,
volume = "106",
number = "12",
pages = "2422--2427",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21038",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 May 2006",
}
@Article{Guerra:2006:OIC,
author = "C{\'e}lia Fonseca Guerra and Evert Jan Baerends and F.
Matthias Bickelhaupt",
title = "Orbital interactions and charge redistribution in weak
hydrogen bonds: {Watson--Crick GC} mimic involving {C
H} proton donor and {F} proton acceptor groups",
journal = j-IJQC,
volume = "106",
number = "12",
pages = "2428--2443",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21039",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 May 2006",
}
@Article{Stoyanova:2006:HME,
author = "A. Stoyanova and C. Sousa and C. {De Graaf} and R.
Broer",
title = "Hopping matrix elements from first-principles studies
of overlapping fragments: {Double} exchange parameters
in manganites",
journal = j-IJQC,
volume = "106",
number = "12",
pages = "2444--2457",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21040",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 May 2006",
}
@Article{Amor:2006:TAL,
author = "N. Ben Amor and S. Z{\'a}li{\v{s}} and C. Daniel",
title = "Theoretical analysis of low-lying charge transfer
states in {[Ru(X) (Me)(CO)$_2$ (Me-DAB)] (X $=$ Cl, I;
DAB 1,4-diaza-1,3-butadiene)} complexes by {TDDFT} and
{CASSCF\slash CASPT2} methods",
journal = j-IJQC,
volume = "106",
number = "12",
pages = "2458--2469",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21041",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 May 2006",
}
@Article{deGraaf:2006:AZF,
author = "Coen de Graaf and Carmen Sousa",
title = "Assessing the zero-field splitting in magnetic
molecules by wave function-based methods",
journal = j-IJQC,
volume = "106",
number = "12",
pages = "2470--2478",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21042",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 May 2006",
}
@Article{Jensen:2006:CDS,
author = "L. Jensen and Marcel Swart and Piet Th. van Duijnen
and J. Autschbach",
title = "Circular dichroism spectrum of {[Co(en)$_3$]$^{3+}$}
in water: {A} discrete solvent reaction field study",
journal = j-IJQC,
volume = "106",
number = "12",
pages = "2479--2488",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21043",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 May 2006",
}
@Article{Nooijen:2006:IHT,
author = "Marcel Nooijen",
title = "Investigation of {Herzberg--Teller Franck--Condon}
approaches and classical simulations to include effects
due to vibronic coupling in circular dichroism spectra:
{The} case of dimethyloxirane continued",
journal = j-IJQC,
volume = "106",
number = "12",
pages = "2489--2510",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21044",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 May 2006",
}
@Article{Rettrup:2006:AGR,
author = "Sten Rettrup",
title = "Alternative graphical representation of determinantal
many-electron states",
journal = j-IJQC,
volume = "106",
number = "12",
pages = "2511--2517",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21045",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 Jun 2006",
}
@Article{Sadlej:2006:IUZ,
author = "Andrzej J. Sadlej",
title = "Improving upon the {ZORA Hamiltonian}",
journal = j-IJQC,
volume = "106",
number = "12",
pages = "2518--2524",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21046",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Jun 2006",
}
@Article{vanLenthe:2006:NCA,
author = "J. H. van Lenthe and J. N. J. van Lingen",
title = "Note on the calculation of analytical {Hessians} in
the zeroth-order regular approximation {(ZORA)}",
journal = j-IJQC,
volume = "106",
number = "12",
pages = "2525--2528",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21047",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 Mar 2006",
}
@Article{Mang:2006:FHV,
author = "Chaoyong Mang and Kechen Wu",
title = "First hyperpolarizabilities of vinylogue
organometallic sesquifulvalene chromophores: {A DFT}
study",
journal = j-IJQC,
volume = "106",
number = "12",
pages = "2529--2535",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21048",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Apr 2006",
}
@Article{Swart:2006:OSW,
author = "Marcel Swart and F. Matthias Bickelhaupt",
title = "Optimization of strong and weak coordinates",
journal = j-IJQC,
volume = "106",
number = "12",
pages = "2536--2544",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21049",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
note = "See erratum \cite{Anonymous:2007:EMS}.",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Apr 2006",
}
@Article{Wang:2006:UNE,
author = "Fan Wang and Tom Ziegler",
title = "Use of noncollinear exchange-correlation potentials in
multiplet resolutions by time-dependent density
functional theory",
journal = j-IJQC,
volume = "106",
number = "12",
pages = "2545--2550",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21050",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Jun 2006",
}
@Article{Canuto:2006:PPX,
author = "Sylvio Canuto and Alfredo {Arn{\'o}bio Da Gama}",
title = "Preface: {Proceedings} of the {XIII Brazilian
Symposium} of {Theoretical Chemistry}",
journal = j-IJQC,
volume = "106",
number = "13",
pages = "2551--2551",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21142",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:47 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Jun 2006",
}
@Article{DosSantos:2006:PCV,
author = "A. S. {Dos Santos} and L. M. Brescansin and M.-T. Lee
and L. E. Machado",
title = "Photoionization of {C$_2$F$_4$} in the {VUV} region",
journal = j-IJQC,
volume = "106",
number = "13",
pages = "2552--2557",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20954",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Feb 2006",
}
@Article{Fagan:2006:FPS,
author = "Solange B. Fagan and E. C. Gir{\~a}o and J. Mendes
Filho and A. G. Souza Filho",
title = "First principles study of 1,2-dichlorobenzene
adsorption on metallic carbon nanotubes",
journal = j-IJQC,
volume = "106",
number = "13",
pages = "2558--2563",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20962",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Feb 2006",
}
@Article{Borin:2006:TES,
author = "Antonio Carlos Borin and Luis Serrano-Andr{\'e}s and
Valdemir Ludwig and Kaline Coutinho and Sylvio Canuto",
title = "Theoretical electronic spectra of 2-aminopurine in
vapor and in water",
journal = j-IJQC,
volume = "106",
number = "13",
pages = "2564--2577",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20967",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Mar 2006",
}
@Article{Pavao:2006:QBM,
author = "Antonio C. Pav{\~a}o and Joacy V. Ferreira",
title = "Quark--boson molecular orbital calculations",
journal = j-IJQC,
volume = "106",
number = "13",
pages = "2578--2580",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21078",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Jun 2006",
}
@Article{Takahata:2006:DCC,
author = "Yuji Takahata and Andre K. Okamoto and Delano P.
Chong",
title = "{DFT} calculation of core-electron binding energies of
pyrimidine and purine bases",
journal = j-IJQC,
volume = "106",
number = "13",
pages = "2581--2586",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20993",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Mar 2006",
}
@Article{Campos:2006:DEE,
author = "J. A. Campos and D. L. Nascimento and D. T. Cavalcante
and A. L. A. Fonseca and A. O. C. Nunes",
title = "Determination of electronic energy levels for the
heteromolecular ions {HeH$^{2+}$}, {LiH$^{3+}$}, and
{BeH$^{4+}$} from the {Hamilton--Jacobi} equation",
journal = j-IJQC,
volume = "106",
number = "13",
pages = "2587--2596",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21015",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Apr 2006",
}
@Article{PaesLima:2006:EIP,
author = "Matheus {Paes Lima} and Geraldo {Magela e Silva}",
title = "Effects of impurities on polaron dynamics in
conjugated polymers: {Effective} potentials",
journal = j-IJQC,
volume = "106",
number = "13",
pages = "2597--2602",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20960",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Feb 2006",
}
@Article{PaesLima:2006:PSU,
author = "Matheus {Paes Lima} and Geraldo {Magela e Silva}",
title = "Polaron stability under collision with different
defects in conjugated polymers",
journal = j-IJQC,
volume = "106",
number = "13",
pages = "2603--2608",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21012",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Apr 2006",
}
@Article{Marenich:2006:EMC,
author = "Aleksandr V. Marenich and James E. Boggs",
title = "Equation-of-motion coupled-cluster study of
{Jahn--Teller} effect in {X$^2$E CF$_3$O$^\cdot $} and
{CF$_3$S$^\cdot $}",
journal = j-IJQC,
volume = "106",
number = "13",
pages = "2609--2616",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20986",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Mar 2006",
}
@Article{Alves:2006:DFT,
author = "C. N. Alves and R. S. Borges and A. B. F. {Da Silva}",
title = "Density functional theory study of metabolic
derivatives of the oxidation of paracetamol",
journal = j-IJQC,
volume = "106",
number = "13",
pages = "2617--2623",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20992",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Mar 2006",
}
@Article{Dias:2006:INR,
author = "Lauro C. {Dias, Jr.} and Rog{\'e}rio Custodio and
Francisco B. T. Pessine",
title = "Investigation of the {Nile Red} spectra by
semi-empirical calculations and spectrophotometric
measurements",
journal = j-IJQC,
volume = "106",
number = "13",
pages = "2624--2632",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21008",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 May 2006",
}
@Article{Carauta:2006:CVS,
author = "Alexandre N. M. Carauta and Jos{\'e} Walkimar {De
M.Carneiro} and Claudio A. T{\'e}llez Soto",
title = "Conformational and vibrational study of di-n-butyl and
di-sec-butylphosphonates by {MM\slash QM} method",
journal = j-IJQC,
volume = "106",
number = "13",
pages = "2633--2642",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21081",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Jun 2006",
}
@Article{Borges:2006:CCR,
author = "E. Borges and G. G. Ferreira and J. P. Braga and J. C.
Belchior",
title = "{Coriolis} coupling on the rotational and vibrational
energy transfer in {H$_2$O+ Ar} collisions: {Classical}
trajectories simulation",
journal = j-IJQC,
volume = "106",
number = "13",
pages = "2643--2649",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21010",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Apr 2006",
}
@Article{FerreiraDaCunha:2006:FPE,
author = "Wiliam {Ferreira Da Cunha} and Luiz Fernando
Roncaratti and Ricardo Gargano and Geraldo {Magela
E.Silva}",
title = "Fitting potential energy surface of reactive systems
via genetic algorithm",
journal = j-IJQC,
volume = "106",
number = "13",
pages = "2650--2657",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21019",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Apr 2006",
}
@Article{Morgon:2006:CPA,
author = "Nelson H. Morgon",
title = "Calculation of proton affinity using the
{CR-CCSD[T]\slash ECP} method",
journal = j-IJQC,
volume = "106",
number = "13",
pages = "2658--2663",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21028",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Jun 2006",
}
@Article{DaCosta:2006:EBE,
author = "R. F. {Da Costa} and M. A. P. Lima",
title = "Excitation of the a$^1$ {{$ \Pi $}$_g$} and {B$^3$ {$
\Pi $}$_g$} electronic states of the nitrogen molecule
by electron impact",
journal = j-IJQC,
volume = "106",
number = "13",
pages = "2664--2676",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20996",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Jun 2006",
}
@Article{Ueno:2006:MSP,
author = "Leonardo T. Ueno and L. R. Marim and A. {Dal Pino,
Jr.} and Francisco B. C. Machado",
title = "{MRCI} study of the photoelectron spectrum of {GeC}
and {GeSi} and their {GeC$^+$} and {GeSi$^+$} ions",
journal = j-IJQC,
volume = "106",
number = "13",
pages = "2677--2688",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21069",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Jun 2006",
}
@Article{Pasqualoto:2006:MDS,
author = "Kerly F. M. Pasqualoto and M{\'a}rcia M. C. Ferreira
and Osvaldo A. Santos-Filho and Anton J. Hopfinger",
title = "Molecular dynamics simulations of a set of isoniazid
derivatives bound to {InhA}, the enoyl-acp reductase
from {{\em M. tuberculosis}}",
journal = j-IJQC,
volume = "106",
number = "13",
pages = "2689--2699",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21055",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Jun 2006",
}
@Article{DeAndrade:2006:GAA,
author = "Micael Dias {De Andrade} and Marco Nascimento and
Kleber Mundim and Luiz Malbouisson",
title = "{GSA} algorithm applied to electronic structure {II}:
{UHF-GSA} method",
journal = j-IJQC,
volume = "106",
number = "13",
pages = "2700--2705",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21080",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Jun 2006",
}
@Article{Brasil:2006:TES,
author = "D. S. B. Brasil and R. Y. O. Moreira and A. H.
M{\"u}ller and C. N. Alves",
title = "Theoretical and experimental study of aparisthman: {A}
natural product with anti-ulcer activity",
journal = j-IJQC,
volume = "106",
number = "13",
pages = "2706--2713",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21031",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Jun 2006",
}
@Article{Araujo:2006:TSC,
author = "Regiane C. M. U. Ara{\'u}jo and Verneck M. Soares and
Boaz G. Oliveira and Kelson C. Lopes and Elizete
Ventura and Silmar A. {Do Monte} and Ot{\'a}vio L.
Santana and Ant{\^o}nio B. Carvalho and Mozart N.
Ramos",
title = "Theoretical study of cooperative effects in the homo-
and heteromeric hydrogen bond chains {(HCN)$_n$HF} with
n = 1, 2, and 3",
journal = j-IJQC,
volume = "106",
number = "13",
pages = "2714--2722",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21132",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Jun 2006",
}
@Article{Marcal:2006:TCS,
author = "Nei Mar{\c{c}}al and Bernardo Laks and Ricardo Paupitz
Barbosa {Dos Santos}",
title = "Theoretical conformational study of poly(trans-1,
2-di(2-thienyl) ethylene): {Effects} on the electronic
structure and optical properties",
journal = j-IJQC,
volume = "106",
number = "13",
pages = "2723--2730",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21131",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Jun 2006",
}
@Article{Virtuoso:2006:MPL,
author = "Luciano S. Virtuoso and Rita C. O. Sebasti{\~a}o and
Jo{\~a}o P. Braga and Luis H. M. {Da Silva}",
title = "Macromolecular properties from light-scattering
experimental data using linear inverse problem theory",
journal = j-IJQC,
volume = "106",
number = "13",
pages = "2731--2736",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21036",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Jun 2006",
}
@Article{Matos:2006:OEA,
author = "M. Matos and R. B. Oliveira",
title = "One-electron approach to describe charge and orbital
order in {Mn$_2$OBO$_3$}",
journal = j-IJQC,
volume = "106",
number = "13",
pages = "2737--2746",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21032",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Jun 2006",
}
@Article{Mota:2006:AEC,
author = "G. V. S. Mota and F. L. P. Costa",
title = "Application of the equivalent-core calculation to the
{Cl} in core level on condensed {SiCl$_4$}",
journal = j-IJQC,
volume = "106",
number = "13",
pages = "2747--2751",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21101",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Jun 2006",
}
@Article{Ferreira:2006:CAA,
author = "G. G. Ferreira and E. Borges and J. P. Braga and J. C.
Belchior",
title = "Comparative analysis of {Ar$_n$Cl$_2$} $ (2 \leq n
\leq 30)$ clusters taking into account molecular
relaxation effects",
journal = j-IJQC,
volume = "106",
number = "13",
pages = "2752--2762",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20995",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Apr 2006",
}
@Article{Costa:2006:ESS,
author = "Fabio Costa",
title = "Electronic structure study of the reaction {C$_2$H $
\rightarrow $ C$_2$H $+$ H$_2$}",
journal = j-IJQC,
volume = "106",
number = "13",
pages = "2763--2771",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21093",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Jun 2006",
}
@Article{Malbouisson:2006:OEP,
author = "L. A. C. Malbouisson and M. G. R. Martins and N.
Makiuchi",
title = "One-electron properties using a {CI} method based on
multiple {Hartree--Fock} solutions",
journal = j-IJQC,
volume = "106",
number = "13",
pages = "2772--2778",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21035",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Jun 2006",
}
@Article{Nascimento:2006:NAU,
author = "D. L. Nascimento and A. L. A. Fonseca",
title = "New approach using the relativistic {Hamilton--Jacobi}
equation to evaluate the correct energy levels for the
hydrogen atom",
journal = j-IJQC,
volume = "106",
number = "13",
pages = "2779--2789",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21004",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Apr 2006",
}
@Article{DeMacedo:2006:ARP,
author = "Luiz Guilherme M. {De Macedo} and Roberto L. A.
Haiduke and Moacyr {Comar, Jr.} and Alb{\'e}rico B. F.
{Da Silva}",
title = "Adapted relativistic prolapse-free {Gaussian} basis
sets for closed shell atoms up to nobelium and to be
used with the uniform sphere nucleus model",
journal = j-IJQC,
volume = "106",
number = "13",
pages = "2790--2803",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21076",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Jun 2006",
}
@Article{DeAraujo:2006:SER,
author = "M. T. {De Araujo} and J. W. {De M.Carneiro} and A. G.
Taranto",
title = "Solvent effects on the relative stability of radicals
derived from artemisinin: {DFT} study using the
{PCM\slash COSMO} approach",
journal = j-IJQC,
volume = "106",
number = "13",
pages = "2804--2810",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21089",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Jun 2006",
}
@Article{Rusu:2006:HBB,
author = "Victor H. Rusu and Mozart N. Ramos and Jo{\~a}o Bosco
P. {Da Silva}",
title = "Hydrogen bonds between hydrogen fluoride and aromatic
azines: {An} ab initio study",
journal = j-IJQC,
volume = "106",
number = "13",
pages = "2811--2817",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21084",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Jun 2006",
}
@Article{Politzer:2006:P,
author = "Peter Politzer and Jane Murray and Erkki Br{\"a}ndas",
title = "Preface",
journal = j-IJQC,
volume = "106",
number = "14",
pages = "2819--2819",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21106",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:48 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Jun 2006",
}
@Article{Anonymous:2006:LPc,
author = "Anonymous",
title = "List of participants",
journal = j-IJQC,
volume = "106",
number = "14",
pages = "2820--2826",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21107",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Jun 2006",
}
@Article{Ladik:2006:NCL,
author = "Janos Ladik",
title = "The normal and cancerous living cell",
journal = j-IJQC,
volume = "106",
number = "14",
pages = "2827--2832",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21108",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Jul 2006",
}
@Article{Lindgren:2006:HFS,
author = "Ingvar Lindgren",
title = "Helium fine structure: {Unsolved} many-body-{QED
Problem}",
journal = j-IJQC,
volume = "106",
number = "14",
pages = "2833--2835",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21109",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Jul 2006",
}
@Article{Brandas:2006:STP,
author = "Erkki J. Br{\"a}ndas",
title = "Some theoretical problems in chemistry and physics",
journal = j-IJQC,
volume = "106",
number = "14",
pages = "2836--2839",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21110",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Jul 2006",
}
@Article{Appel:2006:DPA,
author = "H. Appel and E. K. U. Gross and K. Burke",
title = "Double-pole approximation in time-dependent density
functional theory",
journal = j-IJQC,
volume = "106",
number = "14",
pages = "2840--2847",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20964",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Feb 2006",
}
@Article{Lefebvre:2006:FVN,
author = "Roland Lefebvre",
title = "{Floquet} versus non-{Floquet} solutions for a
periodic {Hamiltonian}",
journal = j-IJQC,
volume = "106",
number = "14",
pages = "2848--2853",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21111",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Jul 2006",
}
@Article{Gour:2006:EAS,
author = "Jeffrey R. Gour and Piotr Piecuch and Marta W{\l}och",
title = "Extension of the active-space equation-of-motion
coupled-cluster methods to radical systems: {The
EA-EOMCCSDt} and {IP-EOMCCSDt} approaches",
journal = j-IJQC,
volume = "106",
number = "14",
pages = "2854--2874",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21112",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Jul 2006",
}
@Article{Ivanov:2006:DFM,
author = "Vladimir V. Ivanov and Ludwik Adamowicz and Dmitry I.
Lyakh",
title = "Dissociation of the fluorine molecule: {CASCCSD}
method and other many-particle models",
journal = j-IJQC,
volume = "106",
number = "14",
pages = "2875--2880",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21113",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Jul 2006",
}
@Article{Absi:2006:AEM,
author = "Noureddine Absi and Philip Hoggan",
title = "Analytical evaluation of molecular electronic
integrals using {Poisson}'s equation:
{Exponential}-type orbitals and atom pairs",
journal = j-IJQC,
volume = "106",
number = "14",
pages = "2881--2888",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21114",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Jul 2006",
}
@Article{McEwen:2006:HKF,
author = "J.-S. McEwen and S. H. Payne and H. J. Kreuzer and C.
Bracher",
title = "Hopping kinetics on a finite {1D} chain: {An} exact
analysis",
journal = j-IJQC,
volume = "106",
number = "14",
pages = "2889--2903",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21143",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 Jul 2006",
}
@Article{Robbins:2006:EPM,
author = "Adele M. Robbins and Ping Jin and Tore Brinck and Jane
S. Murray and Peter Politzer",
title = "Electrostatic potential as a measure of gas phase
carbocation stability",
journal = j-IJQC,
volume = "106",
number = "14",
pages = "2904--2909",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21115",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Jun 2006",
}
@Article{Asturiol:2006:BFH,
author = "David Asturiol and Miquel Duran and Pedro Salvador and
Miquel Torrent-Sucarrat",
title = "{BSSE}-free hardness profiles of hydrogen bond
exchange in the hydrogen fluoride dimer",
journal = j-IJQC,
volume = "106",
number = "14",
pages = "2910--2919",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21116",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Jul 2006",
}
@Article{Dinadayalane:2006:CTS,
author = "T. C. Dinadayalane and G. Narahari Sastry and Jerzy
Leszczynski",
title = "Comprehensive theoretical study towards the accurate
proton affinity values of naturally occurring amino
acids",
journal = j-IJQC,
volume = "106",
number = "14",
pages = "2920--2933",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21117",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Jul 2006",
}
@Article{Allen:2006:ISS,
author = "Reeshemah N. Allen and M. K. Shukla and Demarcio Reed
and Jerzy Leszczynski",
title = "Ab initio study of the structural properties of
ascorbic acid (vitamin {C})",
journal = j-IJQC,
volume = "106",
number = "14",
pages = "2934--2943",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21118",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Jul 2006",
}
@Article{Deerfield:2006:QCS,
author = "David {Deerfield II} and Charles H. Davis and Troy
Wymore and Darrel W. Stafford and Lee G. Pedersen",
title = "Quantum chemical study of the mechanism of action of
vitamin {K} epoxide reductase {(VKOR)}",
journal = j-IJQC,
volume = "106",
number = "14",
pages = "2944--2952",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21119",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Jul 2006",
}
@Article{Hanke:2006:NDS,
author = "Felix Hanke and Hans J{\"u}rgen Kreuzer",
title = "Nonequilibrium dynamics of single polymer molecules:
{Relaxation} close to and far from equilibrium",
journal = j-IJQC,
volume = "106",
number = "14",
pages = "2953--2959",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21120",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Jul 2006",
}
@Article{Serr:2006:PHF,
author = "Andreas Serr and Roland R. Netz",
title = "Polarizabilities of hydrated and free ions derived
from {DFT} calculations",
journal = j-IJQC,
volume = "106",
number = "14",
pages = "2960--2974",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21121",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 Jul 2006",
}
@Article{Yanov:2006:LMC,
author = "Ilya Yanov and Yana Kholod and Tomekia Simeon and Anna
Kaczmarek and Jerzy Leszczynski",
title = "Local minima conformations of the {Sc$_3$N @C$_{80}$}
endohedral complex: {Ab} initio quantum chemical study
and suggestions for experimental verification",
journal = j-IJQC,
volume = "106",
number = "14",
pages = "2975--2980",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21122",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Jul 2006",
}
@Article{Lin:2006:SME,
author = "Ping Lin and Weitao Yang and Lars C. Pedersen and Masa
Negishi and Lee G. Pedersen",
title = "Searching for the minimum energy path in the sulfuryl
transfer reaction catalyzed by human estrogen
sulfotransferase: {Role} of enzyme dynamics",
journal = j-IJQC,
volume = "106",
number = "14",
pages = "2981--2998",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21123",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Jul 2006",
}
@Article{Alcoba:2006:ESS,
author = "D. R. Alcoba and C. Valdemoro",
title = "Erratum: {Spin structure and properties of the
correlation matrices corresponding to pure spin states:
Controlling the $S$-representability of these matrices,
International Journal of Quantum Chemistry (2005)
102(5) 629--644}",
journal = j-IJQC,
volume = "106",
number = "14",
pages = "2999--2999",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21176",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
note = "See \cite{Alcoba:2005:SSP}.",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Jul 2006",
}
@Article{Ohrn:2006:I,
author = "N. Y. {\"O}hrn and J. R. Sabin",
title = "Introduction",
journal = j-IJQC,
volume = "106",
number = "15",
pages = "3001--3001",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21184",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:48 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 Aug 2006",
}
@Article{Anonymous:2006:LPd,
author = "Anonymous",
title = "List of participants",
journal = j-IJQC,
volume = "106",
number = "15",
pages = "3002--3017",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21185",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 Aug 2006",
}
@Article{Chun:2006:PBT,
author = "Paul W. Chun",
title = "The {Planck--Benzinger} thermal work function in the
condensation of water vapor",
journal = j-IJQC,
volume = "106",
number = "15",
pages = "3018--3031",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21144",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 Jul 2006",
}
@Article{March:2006:QSC,
author = "N. H. March",
title = "Quantum statistics of charged particles and
fingerprints of {Wigner} crystallization in {$D$}
dimensions",
journal = j-IJQC,
volume = "106",
number = "15",
pages = "3032--3042",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21145",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 Aug 2006",
}
@Article{Elkner:2006:SGE,
author = "Kenneth Elkner and R. C. {Binning, Jr.} and Daniel E.
Bacelo",
title = "Structures and {G3X} energies of {C$_3$H$_3$N$^+$}
intermediates",
journal = j-IJQC,
volume = "106",
number = "15",
pages = "3043--3047",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21146",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Jul 2006",
}
@Article{Nagao:2006:TSE,
author = "Hidemi Nagao and Hiroyuki Kawabe",
title = "Theoretical studies of the effect of pair scattering
process on two-gap superconductivity in {Eliashberg}
theory",
journal = j-IJQC,
volume = "106",
number = "15",
pages = "3048--3055",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21147",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Jul 2006",
}
@Article{May:2006:OSD,
author = "Volkhard May",
title = "Open system dynamics approach to polyatomic molecules:
{Excitons} in chromophore complexes",
journal = j-IJQC,
volume = "106",
number = "15",
pages = "3056--3070",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21181",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 Aug 2006",
}
@Article{Sugiyama:2006:DSE,
author = "Ayumu Sugiyama and Yuichiro Takamatsu and Keigo
Nishikawa and Hidemi Nagao and Kiyoshi Nishikawa",
title = "Docking stability and electronic structure of
azurin--cytochrome c$_{551}$ complex system",
journal = j-IJQC,
volume = "106",
number = "15",
pages = "3071--3078",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21148",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Aug 2006",
}
@Article{Sugimori:2006:TSD,
author = "Kimikazu Sugimori and Tomoya Ito and Yusuke Takata and
Kazuhiro Ichitani and Hidemi Nagao and Kiyoshi
Nishikawa",
title = "Theoretical study of the dissociation process by
multiphoton absorption in the diatomic molecule",
journal = j-IJQC,
volume = "106",
number = "15",
pages = "3079--3086",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21149",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "9 Aug 2006",
}
@Article{Sahni:2006:QDF,
author = "Viraht Sahni and Marlina Slamet",
title = "Quantal density functional theory: {Wave} function
arbitrariness of the noninteracting fermion model",
journal = j-IJQC,
volume = "106",
number = "15",
pages = "3087--3096",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21150",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Aug 2006",
}
@Article{Liegeois:2006:IPH,
author = "Vincent Li{\'e}geois and Olivier Quinet and
Beno{\^\i}t Champagne",
title = "Investigation of polyethylene helical conformations:
{Theoretical} study by vibrational {Raman} optical
activity",
journal = j-IJQC,
volume = "106",
number = "15",
pages = "3097--3107",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21054",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Jul 2006",
}
@Article{Kawamura:2006:DGH,
author = "Minaru Kawamura and Takuji Morimoto and Yoshiyuki Mori
and Ryuichi Sawae and Kenichi Takarabe and Yoshinori
Manmoto",
title = "Decoherence of a {Greenberger--Horne--Zeilinger} state
in a five-qubit {NMR} quantum computer",
journal = j-IJQC,
volume = "106",
number = "15",
pages = "3108--3112",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21172",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Jul 2006",
}
@Article{dAntuono:2006:TIC,
author = "Philippe d'Antuono and Edith Botek and Beno{\^\i}t
Champagne",
title = "Theoretical investigation of the chain length effects
on the {NMR} chemical shifts of oligomers",
journal = j-IJQC,
volume = "106",
number = "15",
pages = "3113--3121",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21075",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Jul 2006",
}
@Article{Pickard:2006:CWO,
author = "Frank C. {Pickard IV} and Daniel R. Griffith and
Skylar J. Ferrara and Matthew D. Liptak and Karl N.
Kirschner and George C. Shields",
title = "{CCSD}({T}), {W1}, and other model chemistry
predictions for gas-phase deprotonation reactions",
journal = j-IJQC,
volume = "106",
number = "15",
pages = "3122--3128",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21105",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 Jul 2006",
}
@Article{Karwowski:2006:RDE,
author = "J. Karwowski and G. Pestka and M. Stanke and F. E.
Harris",
title = "Representation of the {Dirac} equation and the
variational principle",
journal = j-IJQC,
volume = "106",
number = "15",
pages = "3129--3139",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21053",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Jul 2006",
}
@Article{Labello:2006:CRB,
author = "Nicholas P. Labello and Antonio M. Ferreira and Henry
A. Kurtz",
title = "Correlated, relativistic, and basis set limit
molecular polarizability calculations to evaluate an
augmented effective core potential basis set",
journal = j-IJQC,
volume = "106",
number = "15",
pages = "3140--3148",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21129",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 Jul 2006",
}
@Article{Crosby:2006:AES,
author = "Lonnie D. Crosby and Henry A. Kurtz",
title = "Application of electronic structure and transition
state theory: {Reaction} of hydrogen with silicon
radicals",
journal = j-IJQC,
volume = "106",
number = "15",
pages = "3149--3159",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21154",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Aug 2006",
}
@Article{Recamier:2006:LAM,
author = "J. R{\'e}camier and M. Gorayeb and W. L. Moch{\'a}n
and J. L. Paz",
title = "{Lie} algebraic method applied to a pulsed anharmonic
oscillator",
journal = j-IJQC,
volume = "106",
number = "15",
pages = "3160--3166",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21153",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 Aug 2006",
}
@Article{Gritsenko:2006:CDL,
author = "Oleg Gritsenko and Evert Jan Baerends",
title = "Correct dissociation limit for the
exchange-correlation energy and potential",
journal = j-IJQC,
volume = "106",
number = "15",
pages = "3167--3177",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21100",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Jul 2006",
}
@Article{Sapirstein:2006:IRN,
author = "J. Sapirstein",
title = "Interplay of relativistic and nuclear effects in
few-electron atoms and ions",
journal = j-IJQC,
volume = "106",
number = "15",
pages = "3178--3185",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21066",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Jul 2006",
}
@Article{Harris:2006:RRF,
author = "Frank E. Harris and Hendrik J. Monkhorst",
title = "Recurrence relations for fully correlated {Gaussians}
with odd powers of interparticle coordinates",
journal = j-IJQC,
volume = "106",
number = "15",
pages = "3186--3189",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21073",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 Jul 2006",
}
@Article{Shepard:2006:ONW,
author = "Ron Shepard and Michael Minkoff",
title = "Optimization of nonlinear wave function parameters",
journal = j-IJQC,
volume = "106",
number = "15",
pages = "3190--3207",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21140",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Aug 2006",
}
@Article{Mokrousov:2006:MAE,
author = "Yuriy Mokrousov and Nicolae Atodiresei and Gustav
Bihlmayer and Stefan Bl{\"u}gel",
title = "Magnetic anisotropy energies of metal--benzene
sandwiches",
journal = j-IJQC,
volume = "106",
number = "15",
pages = "3208--3213",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21139",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 Jul 2006",
}
@Article{Lundqvist:2006:DSB,
author = "Maria J. Lundqvist and Mattias Nilsing and Petter
Persson and Sten Lunell",
title = "{DFT} study of bare and dye-sensitized {TiO$_2$}
clusters and nanocrystals",
journal = j-IJQC,
volume = "106",
number = "15",
pages = "3214--3234",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21088",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Jul 2006",
}
@Article{VanFaassen:2006:QDP,
author = "M. {Van Faassen}",
title = "Quantum defect as a powerful tool for studying
{Rydberg} transition energies with density functional
theory",
journal = j-IJQC,
volume = "106",
number = "15",
pages = "3235--3241",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21163",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Jul 2006",
}
@Article{Engel:2006:ODR,
author = "E. Engel and H. Jiang",
title = "Orbital-dependent representation of the correlation
energy functional: {Properties} of second-order
{Kohn--Sham} perturbation expansion",
journal = j-IJQC,
volume = "106",
number = "15",
pages = "3242--3259",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21174",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Jul 2006",
}
@Article{Babin:2006:MDS,
author = "Volodymyr Babin and Jason Baucom and Thomas A. Darden
and Celeste Sagui",
title = "Molecular dynamics simulations of polarizable {DNA} in
crystal environment",
journal = j-IJQC,
volume = "106",
number = "15",
pages = "3260--3269",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21152",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 Aug 2006",
}
@Article{Dedachi:2006:CTS,
author = "Kenichi Dedachi and Takayuki Natsume and Taisuke
Nakatsu and Yasuyuki Ishikawa and Noriyuki Kurita",
title = "Charge transfer in single- and double-strand {DNAs}:
{Theoretical} analysis based on molecular orbital
method",
journal = j-IJQC,
volume = "106",
number = "15",
pages = "3270--3277",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21126",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Jul 2006",
}
@Article{Natsume:2006:DSE,
author = "Takayuki Natsume and Yasuyuki Ishikawa and Kenichi
Dedachi and Takayuki Tsukamoto and Noriyuki Kurita",
title = "{DFT} study of the electronic properties of {DNA--DNA}
and {PNA--DNA} double strands",
journal = j-IJQC,
volume = "106",
number = "15",
pages = "3278--3287",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21168",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Jul 2006",
}
@Article{Shoji:2006:TCB,
author = "M. Shoji and K. Koizumi and Y. Kitagawa and S.
Yamanaka and M. Okumura and K. Yamaguchi and Y. Ohki
and Y. Sunada and M. Honda and K. Tatsumi",
title = "Theory of chemical bonds in metalloenzymes {V}:
{Hybrid-DFT} studies of the inorganic {[8Fe--7S]}
core",
journal = j-IJQC,
volume = "106",
number = "15",
pages = "3288--3302",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21201",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Aug 2006",
}
@Article{Takeda:2006:RBS,
author = "R. Takeda and S. Yamanaka and K. Yamaguchi",
title = "Resonating broken-symmetry approach to biradicals and
polyradicals",
journal = j-IJQC,
volume = "106",
number = "15",
pages = "3303--3311",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21203",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Aug 2006",
}
@Article{Yamanaka:2006:MDF,
author = "Shusuke Yamanaka and Kazuto Nakata and Takeshi Ukai
and Toshikazu Takada and Kizashi Yamaguchi",
title = "Multireference density functional theory with
orbital-dependent correlation corrections",
journal = j-IJQC,
volume = "106",
number = "15",
pages = "3312--3324",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21164",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Aug 2006",
}
@Article{Nakata:2006:CVD,
author = "K. Nakata and T. Ukai and S. Yamanaka and T. Takada
and K. Yamaguchi",
title = "{CASSCF} version of density functional theory",
journal = j-IJQC,
volume = "106",
number = "15",
pages = "3325--3333",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21151",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Aug 2006",
}
@Article{Meunier:2006:DFT,
author = "Vincent Meunier and Wenchang Lu and Bobby G. Sumpter
and Jerry Bernholc",
title = "Density functional theory studies of quantum transport
in molecular systems",
journal = j-IJQC,
volume = "106",
number = "15",
pages = "3334--3342",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21197",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Aug 2006",
}
@Article{Squire:2006:CIS,
author = "Richard H. Squire and Norman H. March",
title = "Changing an insulating state with {Wigner}-like
correlations into a superconductor with applications to
doped fullerides",
journal = j-IJQC,
volume = "106",
number = "15",
pages = "3343--3363",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21098",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Jul 2006",
}
@Article{Churchill:2006:CSH,
author = "Geoffrey B. Churchill and Kenneth B. Wiberg and Robert
K. Bohn and H. Harvey Michels",
title = "Conformational studies of 3-hexyne",
journal = j-IJQC,
volume = "106",
number = "15",
pages = "3364--3370",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21137",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Jul 2006",
}
@Article{Micha:2006:DMC,
author = "David A. Micha",
title = "Density matrix calculations of gaseous and adsorbate
dynamics in electronically excited molecular systems",
journal = j-IJQC,
volume = "106",
number = "15",
pages = "3371--3382",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21162",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 Aug 2006",
}
@Article{Patterson:2006:CHD,
author = "C. H. Patterson",
title = "Comparison of hybrid density functional,
{Hartree--Fock}, and {GW} calculations on {NiO}",
journal = j-IJQC,
volume = "106",
number = "15",
pages = "3383--3386",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21136",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Jul 2006",
}
@Article{Dolgounitcheva:2006:CIE,
author = "O. Dolgounitcheva and V. G. Zakrzewski and Mark R.
Sterling and A. Kletsov and Yu. Dahnovsky and J. V.
Ortiz",
title = "Correlated {Ab} initio electron propagators in the
study of molecular wires",
journal = j-IJQC,
volume = "106",
number = "15",
pages = "3387--3392",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21125",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Jul 2006",
}
@Article{Taube:2006:NPU,
author = "Andrew G. Taube and Rodney J. Bartlett",
title = "New perspectives on unitary coupled-cluster theory",
journal = j-IJQC,
volume = "106",
number = "15",
pages = "3393--3401",
month = "????",
year = "2006",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21198",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 10:38:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 Aug 2006",
}
@Article{Leiva:2007:DHS,
author = "P. Leiva and M. Piris",
title = "Description of high-spin restricted open-shell
molecules with the {Piris} natural orbital functional",
journal = j-IJQC,
volume = "107",
number = "1",
pages = "1--11",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21058",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:35 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 Aug 2006",
}
@Article{Chaos-Cador:2007:CGF,
author = "L. Chaos-Cador and E. Ley-Koo",
title = "Common generating function for two-dimensional
hydrogen atom complete wave functions",
journal = j-IJQC,
volume = "107",
number = "1",
pages = "12--22",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21052",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:35 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Aug 2006",
}
@Article{Imamura:2007:ASI,
author = "Yutaka Imamura and Hiromi Nakai",
title = "Analysis of self-interaction correction for describing
core excited states",
journal = j-IJQC,
volume = "107",
number = "1",
pages = "23--29",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21025",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:35 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Aug 2006",
}
@Article{Makowski:2007:SYP,
author = "Marcin Makowski",
title = "Simple yet powerful techniques for optimization of
horizontal recursion steps in {Gaussian}-type
two-electron integral evaluation algorithms",
journal = j-IJQC,
volume = "107",
number = "1",
pages = "30--36",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21056",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:35 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 Aug 2006",
}
@Article{Fuentealba:2007:FEF,
author = "P. Fuentealba and E. Chamorro and C. C{\'a}rdenas",
title = "Further exploration of the {Fukui} function, hardness,
and other reactivity indices and its relationships
within the {Kohn--Sham} scheme",
journal = j-IJQC,
volume = "107",
number = "1",
pages = "37--45",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21021",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:35 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Jul 2006",
}
@Article{Zhang:2007:IQC,
author = "Weichao Zhang and Benni Du",
title = "Ab initio quantum chemical studies of the reactions of
{CF$_3$CFHO$_2$} with {HO$_2$}",
journal = j-IJQC,
volume = "107",
number = "1",
pages = "46--55",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21029",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:35 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Aug 2006",
}
@Article{Carsky:2007:EEC,
author = "Petr {\v{C}}{\'a}rsky",
title = "Efficient evaluation of {Coulomb} integrals in a mixed
{Gaussian} and plane-wave basis",
journal = j-IJQC,
volume = "107",
number = "1",
pages = "56--62",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21062",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:35 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Aug 2006",
}
@Article{Cho:2007:TIT,
author = "Seung Joo Cho and Adel A. Mohamed and Shaaban A. K.
Elroby",
title = "Theoretical investigation of the tautomerism of
isoorotic acid in gaseous and aqueous phases",
journal = j-IJQC,
volume = "107",
number = "1",
pages = "63--71",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21013",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:35 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Aug 2006",
}
@Article{Chaquin:2007:TSO,
author = "Patrick Chaquin and Hilaire Chevreau",
title = "Theoretical study of one-electron bonds in a series of
high-spin lithium--beryllium--hydrogen clusters:
{``Valence shell single-electron repulsion''} rule and
electron localization function analysis",
journal = j-IJQC,
volume = "107",
number = "1",
pages = "72--80",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21020",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:35 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 Aug 2006",
}
@Article{Zhao:2007:SSC,
author = "Yi Zhao and Nan Li and Wen Guo Xu and Qian Shu Li",
title = "Structure and stability of {Be$_6$}, {Be}, and {Be}
clusters",
journal = j-IJQC,
volume = "107",
number = "1",
pages = "81--91",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21064",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:35 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Aug 2006",
}
@Article{Oh:2007:ISU,
author = "Chang Young Oh and Heechol Choi and Hong Lae Kim",
title = "Ab initio study of the unimolecular decomposition of
2-butenenitrile: {Molecular} elimination channels",
journal = j-IJQC,
volume = "107",
number = "1",
pages = "92--104",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21009",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:35 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Jul 2006",
}
@Article{Yu:2007:TST,
author = "Yongming Yu and Shengyu Feng",
title = "Theoretical study of thermal rearrangements of $
\alpha $-silylalcohols: {Effects} of substituents
attached to the silicon atom on the reactions",
journal = j-IJQC,
volume = "107",
number = "1",
pages = "105--115",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21018",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:35 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 Aug 2006",
}
@Article{Shoji:2007:TCBa,
author = "Mitsuo Shoji and Kenichi Koizumi and Takeshi Taniguchi
and Yasutaka Kitagawa and Shusuke Yamanaka and
Mitsutaka Okumura and Kizashi Yamaguchi",
title = "Theory of chemical bonds in metalloenzymes {III}:
{Full} geometry optimization and vibration analysis of
ferredoxin-type {[2Fe--2S]} cluster",
journal = j-IJQC,
volume = "107",
number = "1",
pages = "116--133",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21016",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:35 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Aug 2006",
}
@Article{Soujanya:2007:DSC,
author = "Y. Soujanya and M. Punnagai and B. Sateesh and G.
Narahari Sastry",
title = "{DFT} study of core-modified porphyrin isomers",
journal = j-IJQC,
volume = "107",
number = "1",
pages = "134--151",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21022",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:35 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 Aug 2006",
}
@Article{Hameed:2007:TSM,
author = "Ali Jameel Hameed and Abraham F. Jalbout and Bartosz
Trzaskowski",
title = "Theoretical study of molecular and electronic
structure of {2-Se-(2-methyl-2-propenyl)-1-benzoic}
acid",
journal = j-IJQC,
volume = "107",
number = "1",
pages = "152--158",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21072",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:35 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Jun 2006",
}
@Article{Gong:2007:SEE,
author = "Zhijun Gong and Jolanta B. Lagowski",
title = "Singlet excitation energies of thiophene derivatives
of fluorene: {TD-DFT} study",
journal = j-IJQC,
volume = "107",
number = "1",
pages = "159--171",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21030",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:35 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Aug 2006",
}
@Article{Altarsha:2007:CSI,
author = "Muhannad Altarsha and G{\'e}rald Monard and Bertrand
Castro",
title = "Comparative semiempirical and ab initio study of the
structural and chemical properties of uric acid and its
anions",
journal = j-IJQC,
volume = "107",
number = "1",
pages = "172--181",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21057",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:35 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 Aug 2006",
}
@Article{De:2007:PPA,
author = "Senjuti De and Michael G. B. Drew and David W. Price
and Samik Nag and Dipankar Datta",
title = "Protonation of phenylboronic acid: {Comparison} of
{G3B3} and {G2MP2} methods",
journal = j-IJQC,
volume = "107",
number = "1",
pages = "182--188",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21034",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:35 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Aug 2006",
}
@Article{Shainyan:2007:CSF,
author = "Bagrat A. Shainyan",
title = "Computational study of 4-fluoro-4-chloro- and
4-fluoro-4-bromo-4-silathiacyclohexane {S-oxides}:
{Effect} of halogen on the {SO $ \rightarrow $ Si}
intramolecular coordination in the boat and twist
conformers",
journal = j-IJQC,
volume = "107",
number = "1",
pages = "189--199",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21051",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:35 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Jun 2006",
}
@Article{Buck:2007:TPC,
author = "Henk M. Buck",
title = "Trigonal pyramidal carbon geometry as model for
electrophilic addition--substitution and elimination
reactions and its significance in enzymatic processes",
journal = j-IJQC,
volume = "107",
number = "1",
pages = "200--211",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21061",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:35 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Aug 2006",
}
@Article{Chaudhari:2007:TSM,
author = "Ajay Chaudhari and Shyi-Long Lee",
title = "Theoretical study of 3d-metal mononitrides using {DFT}
method",
journal = j-IJQC,
volume = "107",
number = "1",
pages = "212--218",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21060",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:35 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Jul 2006",
}
@Article{Nie:2007:SES,
author = "Aihua Nie and Jinping Wu and Chenggang Zhou and
Shujuan Yao and Chen Luo and Robert C. Forrey and
Hansong Cheng",
title = "Structural evolution of subnano platinum clusters",
journal = j-IJQC,
volume = "107",
number = "1",
pages = "219--224",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21011",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:35 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 Aug 2006",
}
@Article{Ning:2007:ISL,
author = "Liancai Ning and Jinping Wu and Chenggang Zhou and
Shujuan Yao and Zhenbang Pi and Hansong Cheng",
title = "Influence of sequential lithium insertions on the
physical properties of spinel manganese oxide",
journal = j-IJQC,
volume = "107",
number = "1",
pages = "225--231",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21017",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:35 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 Aug 2006",
}
@Article{Mendizabal:2007:TSC,
author = "Fernando Mendizabal and Claudio Olea-Azar",
title = "Theoretical study in {[C$_2$H$_4$--Tl]$^+$} and
{[C$_2$H$_2$--Tl]$^+$} complexes",
journal = j-IJQC,
volume = "107",
number = "1",
pages = "232--239",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21033",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:35 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Aug 2006",
}
@Article{Zhang:2007:TSR,
author = "Hongyu Zhang and Qimin Liang and Yueyuan Xia and
Mingwen Zhao and Yanju Ji and Chen Song and Xiangdong
Liu and Bingyun Zhang",
title = "Theoretical study of the {$ \cdot $H} reaction with
cytosine",
journal = j-IJQC,
volume = "107",
number = "1",
pages = "240--246",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21023",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:35 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 Aug 2006",
}
@Article{Zeng:2007:DFT,
author = "Yi Zeng and Yi Ren",
title = "Density functional theory study of tautomerization of
2-aminothiazole in the gas phase and in solution",
journal = j-IJQC,
volume = "107",
number = "1",
pages = "247--258",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21059",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:35 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Aug 2006",
}
@Article{Eriksson:2007:SIT,
author = "Leif A. Eriksson and Nino Russo and Jesus M. Ugalde",
title = "Second {International Theoretical Biophysics
Symposium}, {{\"O}rebro University}, {Sweden}, {June
28--July} 1, 2005",
journal = j-IJQC,
volume = "107",
number = "2",
pages = "259--260",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21186",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:35 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Aug 2006",
}
@Article{Anonymous:2007:LPa,
author = "Anonymous",
title = "List of participants",
journal = j-IJQC,
volume = "107",
number = "2",
pages = "261--264",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21187",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:35 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Aug 2006",
}
@Article{Chiodo:2007:CSE,
author = "S. Chiodo and G. N. Chuev and S. E. Erofeeva and M. V.
Fedorov and N. Russo and E. Sicilia",
title = "Comparative study of electrostatic solvent response by
{RISM} and {PCM} methods",
journal = j-IJQC,
volume = "107",
number = "2",
pages = "265--274",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21188",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:35 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Sep 2006",
}
@Article{Exley:2007:CAB,
author = "Christopher Exley and James Beardmore and Gordon
Rugg",
title = "Computational approach to the blood--aluminum
problem?",
journal = j-IJQC,
volume = "107",
number = "2",
pages = "275--278",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21190",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:35 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 Aug 2006",
}
@Article{Bunta:2007:SMD,
author = "Juraj Bunta and Martin Dahlberg and Leif Eriksson and
Nikolai Korolev and Aatto Laaksonen and Raimo Lohikoski
and Alexander Lyubartsev and Miroslav Pinak and Patric
Schyman",
title = "Solvating, manipulating, damaging, and repairing {DNA}
in a computer",
journal = j-IJQC,
volume = "107",
number = "2",
pages = "279--291",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21191",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:35 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Sep 2006",
}
@Article{Carvalho:2007:PAW,
author = "Alexandra T. P. Carvalho and Pedro A. Fernandes and
Maria J. Ramos",
title = "Parameterization of {AZT---A} widely used nucleoside
inhibitor of {HIV}-1 reverse transcriptase",
journal = j-IJQC,
volume = "107",
number = "2",
pages = "292--298",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21192",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:35 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Sep 2006",
}
@Article{Moreira:2007:HSC,
author = "I. S. Moreira and P. A. Fernandes and M. J. Ramos",
title = "Hot spot computational identification: {Application}
to the complex formed between the hen egg white
lysozyme {(HEL)} and the antibody {HyHEL}-10",
journal = j-IJQC,
volume = "107",
number = "2",
pages = "299--310",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21193",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:35 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Sep 2006",
}
@Article{Marino:2007:GPI,
author = "T. Marino and D. Mazzuca and M. Toscano and N. Russo
and A. Grand",
title = "Gas phase interaction of zinc ion with purine and
pyrimidine {DNA} and {RNA} bases",
journal = j-IJQC,
volume = "107",
number = "2",
pages = "311--317",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21194",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:35 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 Aug 2006",
}
@Article{Alcaro:2007:CBA,
author = "Stefano Alcaro and Tiziana Marino and Francesco Ortuso
and Nino Russo",
title = "Conformational behavior of antineoplastic peptides
{Dolastatin} 10 and {Dolastatin} 15 from {Monte Carlo}
and molecular dynamics simulations",
journal = j-IJQC,
volume = "107",
number = "2",
pages = "318--325",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21195",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:35 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 Aug 2006",
}
@Article{Litinsky:2007:PSS,
author = "A. O. Litinsky and V. N. Perminov and G. Y.
Vasiljeva",
title = "Peculiarities of the silica surface center structure
in rigid dehydroxidation conditions",
journal = j-IJQC,
volume = "107",
number = "2",
pages = "326--329",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21196",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:35 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Sep 2006",
}
@Article{Zhang:2007:RDK,
author = "Heping Zhang and Yujun Yang",
title = "Resistance distance and {Kirchhoff} index in circulant
graphs",
journal = j-IJQC,
volume = "107",
number = "2",
pages = "330--339",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21068",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:35 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Sep 2006",
}
@Article{Darafsheh:2007:NGT,
author = "Mohammad Reza Darafsheh and Arash Darafsheh and Ali
Reza Ashrafi",
title = "Nonrigid group theory for 1,3,5-trimethylbenzene",
journal = j-IJQC,
volume = "107",
number = "2",
pages = "340--344",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21086",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:35 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Sep 2006",
}
@Article{Alexander:2007:RAP,
author = "S. A. Alexander and R. L. Coldwell",
title = "Rovibrationally averaged properties of {H$_2$} using
{Monte Carlo} methods",
journal = j-IJQC,
volume = "107",
number = "2",
pages = "345--352",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21130",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:35 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Sep 2006",
}
@Article{Kar:2007:BDS,
author = "Sabyasachi Kar and Y. K. Ho",
title = "Bound {D}-states of helium atom under {Debye}
screening",
journal = j-IJQC,
volume = "107",
number = "2",
pages = "353--358",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21104",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:35 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Sep 2006",
}
@Article{Rabaa:2007:TSR,
author = "Hassan Raba{\^a} and Bernd Engels and Thomas Hupp and
A. Stephen K. Hashmi",
title = "Theoretical study of the reaction of alkynes with
furan catalyzed by {AuCl$_3$} and {AuCl}",
journal = j-IJQC,
volume = "107",
number = "2",
pages = "359--365",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21063",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:35 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Sep 2006",
}
@Article{Dong:2007:HST,
author = "Shi-Hai Dong and M. Lozada-Cassou and Jiang Yu and
Felipe Jim{\'e}nez-{\'A}ngeles and A. L. Rivera",
title = "Hidden symmetries and thermodynamic properties for a
harmonic oscillator plus an inverse square potential",
journal = j-IJQC,
volume = "107",
number = "2",
pages = "366--371",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21103",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:35 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Sep 2006",
}
@Article{Kryachko:2007:FAN,
author = "Eugene S. Kryachko",
title = "Formula that accounts a number of atoms within a
period of the periodic table",
journal = j-IJQC,
volume = "107",
number = "2",
pages = "372--373",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21065",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:35 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Sep 2006",
}
@Article{Luo:2007:MCC,
author = "Yi Luo and Zhaomin Hou",
title = "Modeling {$ \eta^5$-C$_5$Me$_4$SiMe$_3$} with {$
\eta^3$-C$_3$H$_5$} for {DFT} study of a tetranuclear
yttrium polyhydrido complex {[($
\eta^5$-C$_5$Me$_4$SiMe$_3$)YH$_2$]$_4$}",
journal = j-IJQC,
volume = "107",
number = "2",
pages = "374--381",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21169",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:35 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Sep 2006",
}
@Article{Arteca:2007:GED,
author = "Gustavo A. Arteca and O. Tapia",
title = "Generalized electronic diabatic approach to structural
similarity and the {Hammond} postulate",
journal = j-IJQC,
volume = "107",
number = "2",
pages = "382--395",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21157",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:35 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Sep 2006",
}
@Article{Liu:2007:IIS,
author = "Ying Liu and Wenqing Liu and Haiyang Li and Yong Yang
and Shuang Cheng",
title = "Interaction of the important species {HNO} and
{HFSO$_2$} in the atmosphere: {Theoretical} study of
the {N H} and {S H} blue-shifted hydrogen bonds",
journal = j-IJQC,
volume = "107",
number = "2",
pages = "396--402",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21077",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:35 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Sep 2006",
}
@Article{Kieninger:2007:CLB,
author = "Martina Kieninger and Ra{\'u}l E. Cachau and Heinz
Oberhammer and Oscar N. Ventura",
title = "Comparison of large basis set {DFT} and {MP2}
calculations in the study of the barrier for internal
rotation of 2,3,5,6-tetrafluoroanisole",
journal = j-IJQC,
volume = "107",
number = "2",
pages = "403--417",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21071",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:35 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Sep 2006",
}
@Article{Gili:2007:ESC,
author = "Pedro Gili and Athanassios C. Tsipis",
title = "Electronic structure calculations on multiply charged
anions containing {M\bond{}S} bonds {(M = Cr, Mo, W)}
and their heterobimetallic cluster complexes",
journal = j-IJQC,
volume = "107",
number = "2",
pages = "418--439",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21087",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:35 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Sep 2006",
}
@Article{Yan:2007:ETN,
author = "Liuming Yan and Jorge M. Seminario",
title = "Electron transport in nano-{Gold--Silicon}
interfaces",
journal = j-IJQC,
volume = "107",
number = "2",
pages = "440--450",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21074",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:35 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Sep 2006",
}
@Article{Lu:2007:TSM,
author = "Xiu Hui Lu and Hai Bin Yu and Wei Rong Wu and Yue Hua
Xu",
title = "Theoretical studies of mechanisms of cycloaddition
reaction between difluoromethylene carbene and
acetone",
journal = j-IJQC,
volume = "107",
number = "2",
pages = "451--457",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21096",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:35 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Sep 2006",
}
@Article{Kim:2007:DFI,
author = "Joonghan Kim and Yoon Sup Lee and Hyotcherl Ihee",
title = "Density functional and ab initio studies on structures
and energies of the ground state of {CrCO}",
journal = j-IJQC,
volume = "107",
number = "2",
pages = "458--463",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21099",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:35 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Sep 2006",
}
@Article{Salci:2007:FEI,
author = "Moses Salci and Evgeny Yarevsky and Sergey B. Levin
and Nils Elander",
title = "Finite element investigation of the ground states of
the helium trimers {$^4$He$_3$} and {$^4$He$_2$
\bond{}$^3$He}",
journal = j-IJQC,
volume = "107",
number = "2",
pages = "464--468",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21095",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:35 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Sep 2006",
}
@Article{Forner:2007:SRP,
author = "Wolfgang F{\"o}rner and Hassan M. Badawi",
title = "Symmetric ring puckering potential in
thietane-1,1-dioxide compared with experiment and
analysis of theoretical vibrational spectra",
journal = j-IJQC,
volume = "107",
number = "2",
pages = "469--479",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21156",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:35 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Sep 2006",
}
@Article{Samsonowicz:2007:ETI,
author = "M. Samsonowicz and R. {\'S}wis{\l}ocka and E. Regulska
and W. Lewandowski",
title = "Experimental and theoretical {IR}, {Raman}, {NMR}
spectra of 2-, 3-, and 4-nitrobenzoic acids",
journal = j-IJQC,
volume = "107",
number = "2",
pages = "480--494",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21085",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:35 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Sep 2006",
}
@Article{Celik:2007:CTP,
author = "G{\"u}ltekin {\c{C}}elik and Erhan Akin and Hamdi
{\c{S}}{\"u}k{\"u}r Kili{\c{c}}",
title = "Comparison of transition probabilities calculated
using different parameters on {WBEPM} theory for some
p-d and d-p transitions in excited atomic nitrogen",
journal = j-IJQC,
volume = "107",
number = "2",
pages = "495--500",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21127",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:35 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Sep 2006",
}
@Article{Wang:2007:SEH,
author = "Yan-Hua Wang and Jian-Wei Zou and Yun-Xiang Lu and
Qing-Sen Yu and Hui-Ying Xu",
title = "Single-electron halogen bond: {Ab} initio study",
journal = j-IJQC,
volume = "107",
number = "2",
pages = "501--506",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21097",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:35 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Sep 2006",
}
@Article{Li:2007:TSM,
author = "Lai-Cai Li and Dong Zha and Yan Zheng and Xin Wang and
An-Min Tian and Ning-Bew Wong",
title = "Theoretical study of molecular interaction between
tirapazamine enzymatic catalysis metabolites and
water",
journal = j-IJQC,
volume = "107",
number = "2",
pages = "507--514",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21094",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:35 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Sep 2006",
}
@Article{Su:2007:TCB,
author = "Xinfang Su and Xinlu Cheng and Yonggang Liu and
Qinghuan Li",
title = "Theoretical calculation of bond dissociation energies
and heats of formation for nitromethane and
polynitromethanes with density functional theory",
journal = j-IJQC,
volume = "107",
number = "3",
pages = "515--521",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21155",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:36 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Sep 2006",
}
@Article{Jalbout:2007:APE,
author = "Abraham F. Jalbout and Xin-Hua Li and Hakima
Abou-Rachid",
title = "Analytical potential energy functions and theoretical
spectroscopic constants for {MX\slash MX$^-$ (M $=$ Ge,
Sn, Pb; X O, S, Se, Te, Po)} and {LuA (A $=$ H, F)}
systems: Density functional theory calculations",
journal = j-IJQC,
volume = "107",
number = "3",
pages = "522--539",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21159",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:36 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Oct 2006",
}
@Article{Bayrak:2007:EAS,
author = "O. Bayrak and I. Boztosun and H. Ciftci",
title = "Exact analytical solutions to the {Kratzer} potential
by the asymptotic iteration method",
journal = j-IJQC,
volume = "107",
number = "3",
pages = "540--544",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21141",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:36 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Sep 2006",
}
@Article{Franco:2007:TDC,
author = "Mauro L. Franco and Dalva E. C. Ferreira and H{\'e}lio
F. {Dos Santos} and Wagner B. {De Almeida}",
title = "Temperature-dependent conformational analysis of
cyclononane: {An} ab initio study",
journal = j-IJQC,
volume = "107",
number = "3",
pages = "545--555",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21135",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:36 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Sep 2006",
}
@Article{Kumar:2007:BSO,
author = "Santosh Kumar and Patrick K. Schelling",
title = "Basis-set optimization for first-principles simulation
of liquid water",
journal = j-IJQC,
volume = "107",
number = "3",
pages = "556--566",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21180",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:36 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Sep 2006",
}
@Article{Li:2007:HBS,
author = "Quan Li and Fang-Qian Huang",
title = "Hydrogen bonding structure and many-body interactions
in 1,3,5-triazine--(water)$_3$ and
1,2,4-triazine--(water)$_3$ complexes",
journal = j-IJQC,
volume = "107",
number = "3",
pages = "567--573",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21158",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:36 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Sep 2006",
}
@Article{Preat:2007:DTD,
author = "Julien Preat and Pierre-Fran{\c{c}}ois Loos and Xavier
Assfeld and Denis Jacquemin and Eric A. Perp{\`e}te",
title = "{DFT} and {TD-DFT} investigation of {IR} and {UV}
spectra of solvated molecules: {Comparison} of two
{SCRF} continuum models",
journal = j-IJQC,
volume = "107",
number = "3",
pages = "574--585",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21182",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:36 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Oct 2006",
}
@Article{Xu:2007:HPA,
author = "Shoujun Xu and Heping Zhang",
title = "Hosoya polynomials of armchair open-ended nanotubes",
journal = j-IJQC,
volume = "107",
number = "3",
pages = "586--596",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21161",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:36 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Sep 2006",
}
@Article{Singh:2007:ASC,
author = "A. K. Singh and P. C. Mishra",
title = "Off-atomic site charges in some anions, metal cations,
and complexes: {Significance} for electrostatic
properties and binding",
journal = j-IJQC,
volume = "107",
number = "3",
pages = "597--608",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21204",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:36 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Oct 2006",
}
@Article{Shoji:2007:TCBb,
author = "Mitsuo Shoji and Kenichi Koizumi and Yasutaka Kitagawa
and Shusuke Yamanaka and Mitsutaka Okumura and Kizashi
Yamaguchi",
title = "Theory of chemical bonds in metalloenzymes {IV}:
{Hybrid-DFT} study of {Rieske}-type {[2Fe\bond{}2S]}
clusters",
journal = j-IJQC,
volume = "107",
number = "3",
pages = "609--627",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21128",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:36 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Oct 2006",
}
@Article{Soriano-Correa:2007:ESP,
author = "Catalina Soriano-Correa and Juan F. S{\'a}nchez Ruiz
and A. Raya and Rodolfo O. Esquivel",
title = "Electronic structure and physicochemical properties of
selected penicillins",
journal = j-IJQC,
volume = "107",
number = "3",
pages = "628--636",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21165",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:36 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Sep 2006",
}
@Article{Xue:2007:TSE,
author = "Zhao-Ming Xue and Chun-Hua Chen",
title = "Theoretical study of electrical and electrochemical
properties of cyclopentanepentaone and its
dicyanomethylene derivatives",
journal = j-IJQC,
volume = "107",
number = "3",
pages = "637--646",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21170",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:36 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Oct 2006",
}
@Article{Vikas:2007:ACQ,
author = "Vikas",
title = "Associated and correlated quantum fluid dynamics in
laser-induced ionization of helium",
journal = j-IJQC,
volume = "107",
number = "3",
pages = "647--656",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21205",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:36 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Oct 2006",
}
@Article{Quan:2007:QSC,
author = "Wei-Long Quan and Ping-Ying Tang and Bi-Yu Tang",
title = "Quantum scattering calculation for reaction {Br} +
{H$_2$} on two potential energy surfaces",
journal = j-IJQC,
volume = "107",
number = "3",
pages = "657--664",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21175",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:36 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Sep 2006",
}
@Article{Tang:2007:CAB,
author = "Kai Tang and Fu Qiang Shi",
title = "Comparative analysis of blue-shifted hydrogen bond
versus conventional hydrogen bond in methyl radical
complexes",
journal = j-IJQC,
volume = "107",
number = "3",
pages = "665--669",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21090",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:36 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Sep 2006",
}
@Article{Velde:2007:ATT,
author = "Christophe Vande Velde and Evi Bultinck and Karla
Tersago and Christian {Van Alsenoy} and Frank
Blockhuys",
title = "From anisole to 1,2,4,5-tetramethoxybenzene:
{Theoretical} study of the factors that determine the
conformation of methoxy groups on a benzene ring",
journal = j-IJQC,
volume = "107",
number = "3",
pages = "670--679",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21183",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:36 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Oct 2006",
}
@Article{Bhattacharyya:2007:TSX,
author = "I. Bhattacharyya and N. C. Bera and A. K. Das",
title = "Theoretical study of {XCN$^-$ (X F,Cl)} anions",
journal = j-IJQC,
volume = "107",
number = "3",
pages = "680--684",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21138",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:36 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Oct 2006",
}
@Article{Fomine:2007:DLM,
author = "Serguei Fomine and Patricia Guadarrama and Mikhail
Zolotukhin",
title = "{DFT} and local {MP2} study of switching process in a
{pH} controllable molecular ``shuttle''",
journal = j-IJQC,
volume = "107",
number = "3",
pages = "685--693",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21206",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:36 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Oct 2006",
}
@Article{Saha:2007:MOC,
author = "Rajiv Saha and Dongxia Ma and Danny L. Yeager",
title = "Modification of optimal complete active space choices
for the multiconfigurational spin-tensor electron
propagator method for ionization potentials",
journal = j-IJQC,
volume = "107",
number = "3",
pages = "694--702",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21167",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:36 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Sep 2006",
}
@Article{Herbert:2007:MSH,
author = "John M. Herbert",
title = "Magnitude and significance of the higher-order reduced
density matrix cumulants",
journal = j-IJQC,
volume = "107",
number = "3",
pages = "703--711",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21160",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:36 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Sep 2006",
}
@Article{Bertolus:2007:OFR,
author = "Marjorie Bertolus and Mireille Defranceschi",
title = "Optimizing the formula of rare earth-bearing
materials: {A} computational chemistry investigation",
journal = j-IJQC,
volume = "107",
number = "3",
pages = "712--721",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21133",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:36 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Sep 2006",
}
@Article{Yong:2007:TSA,
author = "Liu Yong and Shao Dan Wu and Xian Xing Chi",
title = "Theoretical study of aromaticity in small hydrogen and
metal cation clusters {X$^{3+}$ (X $=$ H, Li, Na, K,
and Cu)}",
journal = j-IJQC,
volume = "107",
number = "3",
pages = "722--728",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21166",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:36 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Sep 2006",
}
@Article{Atis:2007:SEB,
author = "Murat Ati{\c{s}} and Cem {\"O}zdo{\u{g}}an and Ziya B.
G{\"u}ven{\c{c}}",
title = "Structure and energetic of {B$_n$} $ (n = 2 {\rm -
-}12)$ clusters: {Electronic} structure calculations",
journal = j-IJQC,
volume = "107",
number = "3",
pages = "729--744",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21171",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:36 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Sep 2006",
}
@Article{Zhu:2007:QCS,
author = "Yanyan Zhu and Mingsheng Tang and Xiaoyu Shi and Yufen
Zhao",
title = "Quantum chemical study of cyclic dipeptides",
journal = j-IJQC,
volume = "107",
number = "3",
pages = "745--753",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.20985",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:36 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Sep 2006",
}
@Article{Seminario:2007:CCL,
author = "Jorge M. Seminario and Liuming Yan",
title = "Cascade configuration of logical gates processing
information encoded in molecular potentials",
journal = j-IJQC,
volume = "107",
number = "3",
pages = "754--761",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21173",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:36 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Oct 2006",
}
@Article{Szczepanik:2007:COP,
author = "W. Szczepanik and M. Dulak and T. A. Wesolowski",
title = "Comment on {``On the original proof by reductio ad
absurdum of the Hohenberg--Kohn theorem for
many-electron Coulomb systems''}",
journal = j-IJQC,
volume = "107",
number = "3",
pages = "762--763",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21102",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:36 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
note = "See \cite{Kryachko:2005:OPR}.",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Sep 2006",
}
@Article{Dufey:2007:CEP,
author = "Florian Dufey",
title = "Comment on {``The electron-pair origin of
anti-aromaticity: Spectroscopic manifestations''}",
journal = j-IJQC,
volume = "107",
number = "3",
pages = "764--768",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21200",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:36 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Oct 2006",
}
@Article{Vijayakumar:2007:ISC,
author = "S. Vijayakumar and P. Kolandaivel",
title = "Isomerization study of {C$_5$H$_5$NO} molecules",
journal = j-IJQC,
volume = "107",
number = "4",
pages = "769--781",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21179",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:36 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Oct 2006",
}
@Article{Bordoni:2007:SCM,
author = "Andrea Bordoni and Nicola Manini",
title = "Systematic calculation of molecular vibrational
spectra through a complete {Morse} expansion",
journal = j-IJQC,
volume = "107",
number = "4",
pages = "782--797",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21189",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:36 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Oct 2006",
}
@Article{Montgomery:2007:DCD,
author = "H. E. {Montgomery, Jr.} and N. A. Aquino and K. D.
Sen",
title = "Degeneracy of confined {$D$}-dimensional harmonic
oscillator",
journal = j-IJQC,
volume = "107",
number = "4",
pages = "798--806",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21211",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:36 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Oct 2006",
}
@Article{Cardenas:2007:NFF,
author = "Carlos C{\'a}rdenas and Eduardo Chamorro and Marcelo
Galv{\'a}n and Patricio Fuentealba",
title = "Nuclear {Fukui} functions from nonintegral electron
number calculations",
journal = j-IJQC,
volume = "107",
number = "4",
pages = "807--815",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21202",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:36 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Oct 2006",
}
@Article{Pan:2007:NFC,
author = "Xiao-Yin Pan and Viraht Sahni and Lou Massa",
title = "Normalization and {Fermi--Coulomb} and {Coulomb} hole
sum rules for approximate wave functions",
journal = j-IJQC,
volume = "107",
number = "4",
pages = "816--823",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21177",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:36 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Oct 2006",
}
@Article{Bera:2007:SCM,
author = "N. C. Bera and I. Bhattacharyya and A. K. Das",
title = "Spectroscopic constants and molecular properties of
rare-gas diatomic molecule in {Lennard-Jones}
potential: {Ab} initio and density functional study",
journal = j-IJQC,
volume = "107",
number = "4",
pages = "824--831",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21214",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:36 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Oct 2006",
}
@Article{Frapiccini:2007:DSW,
author = "A. L. Frapiccini and V. Y. Gonzalez and J. M. Randazzo
and F. D. Colavecchia and G. Gasaneo",
title = "{L}$^2$ discretization of {Sturmian} wave functions
for {Coulomb}-like potentials",
journal = j-IJQC,
volume = "107",
number = "4",
pages = "832--844",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21220",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:36 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Oct 2006",
}
@Article{Hall:2007:AMC,
author = "G. G. Hall and D. Rees",
title = "Atomic and molecular cubature grids",
journal = j-IJQC,
volume = "107",
number = "4",
pages = "845--857",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21207",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:36 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Oct 2006",
}
@Article{Panin:2007:DOA,
author = "A. I. Panin",
title = "1-Density operators and algebraic version of the
{Hohenberg--Kohn} theorem",
journal = j-IJQC,
volume = "107",
number = "4",
pages = "858--874",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21213",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:36 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Oct 2006",
}
@Article{Zhou:2007:UBZ,
author = "Bo Zhou",
title = "Upper bounds for the {Zagreb} indices and the spectral
radius of series-parallel graphs",
journal = j-IJQC,
volume = "107",
number = "4",
pages = "875--878",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21223",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:36 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Oct 2006",
}
@Article{Cuenca:2007:QRI,
author = "D. Zorrilla Cuenca and J. S{\'a}nchez M{\'a}rquez and
M. Fern{\'a}ndez N{\'u}{\~n}ez and R. Rodr{\'\i}guez
Huertas",
title = "Quasi-random integration in quantum chemistry:
{Efficiency}, stability, and application to the study
of small atoms and molecules constrained in spherical
boxes",
journal = j-IJQC,
volume = "107",
number = "4",
pages = "879--893",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21221",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:36 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Oct 2006",
}
@Article{Tuzun:2007:MCD,
author = "Nurcan {\c{S}}. T{\"u}z{\"u}n and Viktorya Aviyente",
title = "Modeling the cyclopolymerization of diallyl ether and
methyl $ \alpha $-[(allyloxy)methyl]acrylate",
journal = j-IJQC,
volume = "107",
number = "4",
pages = "894--906",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21227",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:36 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 Oct 2006",
}
@Article{Mitroy:2007:CWC,
author = "J. Mitroy and M. W. J. Bromley and K. Ratnavelu",
title = "Convergence of an $s$-wave calculation of the {He}
ground state",
journal = j-IJQC,
volume = "107",
number = "4",
pages = "907--920",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21217",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:36 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Oct 2006",
}
@Article{Li:2007:ICM,
author = "Qiang-Gen Li and Guo-Ming Liang and Xin Wang and
San-Yan Chu and Yi Ren",
title = "Ab initio computational modeling on the tautomerism of
monochalcogenocarboxylic acids {CH$_3$C(O)XH (X $=$ S,
Se, and Te)} in the polar and aprotic solution",
journal = j-IJQC,
volume = "107",
number = "4",
pages = "921--929",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21218",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:36 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Oct 2006",
}
@Article{Elroby:2007:RHP,
author = "Shabaan A. K. Elroby and Kyu Hwan Lee and Jung Soo Oh
and Hwan Won Chung and Seung Joo Cho and Kyungsoo
Paek",
title = "Reorganization of highly preorganized hosts upon
cation complexation: {Ab} initio study of
fluorospherands",
journal = j-IJQC,
volume = "107",
number = "4",
pages = "930--936",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21208",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:36 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Oct 2006",
}
@Article{Wang:2007:TDD,
author = "Hanlu Wang and Xueye Wang and Ling Wang and Hengliang
Wang and Aihong Liu",
title = "Time-dependent density functional theory study of
electronic spectrum property for carbazolyl--pyridinyl
alternating copolymers",
journal = j-IJQC,
volume = "107",
number = "4",
pages = "937--945",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21226",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:36 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 Oct 2006",
}
@Article{Bhattacharyya:2007:EAE,
author = "S. Bhattacharyya and A. N. Sil and T. K. Mukherjee and
P. K. Mukherjee and P. Vasu",
title = "Electron affinity of exotic systems under {Debye}
plasma",
journal = j-IJQC,
volume = "107",
number = "4",
pages = "946--951",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21228",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:36 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Oct 2006",
}
@Article{Zhang:2007:TDD,
author = "Yuexing Zhang and Xue Cai and Xianxi Zhang and Hui Xu
and Zhongqiang Liu and Jianzhuang Jiang",
title = "Time-dependent density functional theory studies of
the electronic absorption spectra of
metallophthalocyanines of group {IVA}",
journal = j-IJQC,
volume = "107",
number = "4",
pages = "952--961",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21215",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:36 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Oct 2006",
}
@Article{Qu:2007:TSS,
author = "Yuhui Qu and Youzhong Zhang",
title = "Theoretical study of structure and vibrational
properties of {Mg$_n$O$_n$} $ (n = 3 {\rm - -}10)$
clusters",
journal = j-IJQC,
volume = "107",
number = "4",
pages = "962--967",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21224",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:36 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 Oct 2006",
}
@Article{Sonnino:2007:GTF,
author = "Giorgio Sonnino and Jarah Evslin",
title = "Geometrical thermodynamic field theory",
journal = j-IJQC,
volume = "107",
number = "4",
pages = "968--987",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21134",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:36 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Oct 2006",
}
@Article{Seo:2007:SDE,
author = "Hyun-Il Seo and Ju-Yong Sun and Chang-Ho Shin and
Seung-Joon Kim",
title = "Structure and dissociation energy of weakly bound
{H$_{2n + 1}$}$^+$ $ (n = 5 {\rm - -}8)$ complexes",
journal = j-IJQC,
volume = "107",
number = "4",
pages = "988--997",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21212",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:36 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Oct 2006",
}
@Article{Abdul-Al:2007:TSL,
author = "S. Abdul-Al and M. Korek and A. R. Allouche and M.
Aubert Fr{\'e}con",
title = "Theoretical structure of the low-laying electronic
states of the molecule {YBr}",
journal = j-IJQC,
volume = "107",
number = "4",
pages = "998--1007",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21199",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:36 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Oct 2006",
}
@Article{Zheng:2007:HEV,
author = "Yujun Zheng and Shiliang Ding",
title = "Highly excited vibrational levels of triatomic
molecule {N$_2$O}: {U(4)} algebraic model",
journal = j-IJQC,
volume = "107",
number = "4",
pages = "1008--1014",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21178",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:36 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Oct 2006",
}
@Article{Zhao:2007:SCO,
author = "Shulei Zhao and Zhengyu Zhou and Wenjuan Wang and
Hongkun Ma",
title = "Study of conformational and optical rotation for the
alaninamide",
journal = j-IJQC,
volume = "107",
number = "4",
pages = "1015--1026",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21219",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:36 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 Oct 2006",
}
@Article{Anonymous:2007:EMS,
author = "Anonymous",
title = "Erratum: {Marcel Swart, Matthias Bickelhaupt,
Optimization of strong and weak coordinates,
International Journal of Quantum Chemistry (2006) {\bf
106}(12), 2536--2544}",
journal = j-IJQC,
volume = "107",
number = "4",
pages = "1027--1027",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21276",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:36 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
note = "See \cite{Swart:2006:OSW}.",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Nov 2006",
}
@Article{Kapshai:2007:IEC,
author = "V. Kapshai and Tatjana Alferova and Nils Elander",
title = "Integral equations and complex resonance energies for
analytical potentials",
journal = j-IJQC,
volume = "107",
number = "5",
pages = "1029--1039",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21229",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:36 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Nov 2006",
}
@Article{Bayrak:2007:AAI,
author = "O. Bayrak and I. Boztosun",
title = "Application of the asymptotic iteration method to the
exponential cosine screened {Coulomb} potential",
journal = j-IJQC,
volume = "107",
number = "5",
pages = "1040--1045",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21240",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:36 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Nov 2006",
}
@Article{Ortega-Castro:2007:SCH,
author = "J. Ortega-Castro and L. Alfonso-M{\'e}ndez and P. Otto
and A. Hern{\'a}ndez-Laguna",
title = "Soft {Coulomb} hole method applied to molecules",
journal = j-IJQC,
volume = "107",
number = "5",
pages = "1046--1059",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21244",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:36 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Nov 2006",
}
@Article{Duret:2007:WAD,
author = "Stefan Duret and Hassan Safouhi",
title = "The {W} algorithm and the {D} transformation for the
numerical evaluation of three-center nuclear attraction
integrals",
journal = j-IJQC,
volume = "107",
number = "5",
pages = "1060--1066",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21260",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:36 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Nov 2006",
}
@Article{Bera:2007:TSS,
author = "N. C. Bera and I. Bhattacharyya and A. K. Das",
title = "Theoretical study of spectroscopic constants and
molecular properties of rare-gas diatomic cations",
journal = j-IJQC,
volume = "107",
number = "5",
pages = "1067--1072",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21222",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:36 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Oct 2006",
}
@Article{Springborg:2007:SCG,
author = "Michael Springborg and Kaspar Hegetschweiler",
title = "Some continuous geometry transitions and the
consequences for a transition-metal atom",
journal = j-IJQC,
volume = "107",
number = "5",
pages = "1073--1084",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21250",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:36 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Nov 2006",
}
@Article{Bing:2007:ISR,
author = "Dan Bing and Yongfang Zhao and Fengyou Hao and Xinying
Li and Fengli Liu and Guohua Zhang and Pingxia Zhang",
title = "Ab initio study on the reaction mechanism of ozone
with bromine atom",
journal = j-IJQC,
volume = "107",
number = "5",
pages = "1085--1091",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21249",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:36 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Nov 2006",
}
@Article{Huang:2007:IHB,
author = "Mingqiang Huang and Zhenya Wang and Yong Yang and
Liqing Hao and Wenwu Zhao and Xiaoming Gao and Li Fang
and Weijun Zhang",
title = "Intramolecular hydrogen bond in the
hydroxycyclohexadienyl peroxy radicals",
journal = j-IJQC,
volume = "107",
number = "5",
pages = "1092--1098",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21209",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:36 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Nov 2006",
}
@Article{Rastogi:2007:GPV,
author = "V. K. Rastogi and M. A. Palafox and Surabhi Singhal
and S. P. Ojha and W. Kiefer",
title = "Geometrical parameters, vibrational wavenumbers, and
relationships established with six
difluorobenzonitriles",
journal = j-IJQC,
volume = "107",
number = "5",
pages = "1099--1114",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21210",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:36 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Nov 2006",
}
@Article{Jalbout:2007:EAG,
author = "A. F. Jalbout and B. Trzaskowski and E. C. M. Chen and
E. S. Chen and Ludwik Adamowicz",
title = "Electron affinities, gas phase acidities, and
potential energy curves: {Benzene}",
journal = j-IJQC,
volume = "107",
number = "5",
pages = "1115--1125",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21237",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:36 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Nov 2006",
}
@Article{Keshtova:2007:IIE,
author = "Svetlana V. Keshtova and Fatima M. Keshtova",
title = "Investigation of influence of electrical induction on
electrostatic interaction of atoms and molecules in
solution. 1. {Dependence} of atomic charges in molecule
from environment based on the model of {FQ} theory",
journal = j-IJQC,
volume = "107",
number = "5",
pages = "1126--1141",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21259",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:36 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Nov 2006",
}
@Article{Gai:2007:TSGa,
author = "Jing-Gang Gai and Yi Ren",
title = "Theoretical study of the gas-phase {S$_N$2} reactions
of {X$^-$} with {CH$_3$OY (X, Y $=$ Cl, Br, I)}",
journal = j-IJQC,
volume = "107",
number = "5",
pages = "1142--1149",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21247",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:36 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
note = "See notice \cite{Anonymous:2007:NJGa}.",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Nov 2006",
}
@Article{Bromley:2007:CPW,
author = "M. W. J. Bromley and J. Mitroy",
title = "Convergence of the partial wave expansion of the {He}
ground state",
journal = j-IJQC,
volume = "107",
number = "5",
pages = "1150--1161",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21231",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:36 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Oct 2006",
}
@Article{Rehaman:2007:PAC,
author = "Abdul Rehaman and Laura Gagliardi and Pekka
Pyykk{\"o}",
title = "Pocket and antipocket conformations for the {CH$_4$
@C$_{84}$} endohedral fullerene",
journal = j-IJQC,
volume = "107",
number = "5",
pages = "1162--1169",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21230",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:36 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 Oct 2006",
}
@Article{Alia:2007:VDH,
author = "Jose M. Al{\'\i}a and Howell G. M. Edwards",
title = "Vibrational dynamics of hydrogen-bonded {HCN}
complexes with {OH} and {NH} acids: {Computational DFT}
systematic study",
journal = j-IJQC,
volume = "107",
number = "5",
pages = "1170--1180",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21235",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:36 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Oct 2006",
}
@Article{Yu:2007:TSS,
author = "Guang-Tao Yu and Xu-Ri Huang and Yi-Hong Ding and Wei
Chen and Chia-Chung Sun",
title = "Theoretical study of the {Si$_2$NO} potential energy
surface",
journal = j-IJQC,
volume = "107",
number = "5",
pages = "1181--1193",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21232",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:36 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Oct 2006",
}
@Article{Varadwaj:2007:QCI,
author = "Pradeep R. Varadwaj",
title = "Quantum chemical investigation of linear hydrogen
bonding in {ONCCN\dottedbond{}HX (X = F, Cl, Br)}
dimers",
journal = j-IJQC,
volume = "107",
number = "5",
pages = "1194--1204",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21238",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:36 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Nov 2006",
}
@Article{Dong:2007:TAF,
author = "Li-Qing Dong and Kai Niu and Shu-Lin Cong",
title = "Theoretical analysis of femtosecond fluorescence
depletion spectra and vibrational relaxations of dye
oxazine 750 and rhodamine 700 molecules in acetone
solution",
journal = j-IJQC,
volume = "107",
number = "5",
pages = "1205--1214",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21251",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:36 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Nov 2006",
}
@Article{Sun:2007:ESC,
author = "Xiao-Ying Sun and Zhi-Ru Li and Di Wu and Chia-Chung
Sun",
title = "Extraordinary superatom containing double shell
nucleus: {Li(HF)$_3$Li} connected mainly by
intermolecular interactions",
journal = j-IJQC,
volume = "107",
number = "5",
pages = "1215--1222",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21246",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:36 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Nov 2006",
}
@Article{Olszewski:2007:DES,
author = "S. Olszewski and T. Roli{\'n}ski",
title = "Density of electron states in crystalline systems
calculated in the presence and absence of the magnetic
field",
journal = j-IJQC,
volume = "107",
number = "5",
pages = "1223--1240",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21245",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:36 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Nov 2006",
}
@Article{Sun:2007:TSS,
author = "Lili Sun and Yingfei Chang and Bo Hong and Rongshun
Wang",
title = "Theoretical studies of structures and stabilities of
endohedral fullerenes {X$^{0 / n+}$ @ C$_32$ (X $=$ H,
Li, Na, K, Be, Mg, Ca, B, Al, C, Si, N, P, n = 1{\rm
--}3)}",
journal = j-IJQC,
volume = "107",
number = "5",
pages = "1241--1247",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21248",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:36 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Nov 2006",
}
@Article{Motiu:2007:RPH,
author = "Stefan Motiu and Daniela Dogaru and Valentin Gogonea",
title = "Reactivation pathway of the hydrogenase {H-cluster}:
{Density} functional theory study",
journal = j-IJQC,
volume = "107",
number = "5",
pages = "1248--1252",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21236",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:36 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 Oct 2006",
}
@Article{Duan:2007:DFT,
author = "Chunsheng Duan and Qunyan Wu and Hongkun Ma and
Xinming Zhou and Zhengyu Zhou",
title = "Density functional theory study of the interaction
between formamide and uracil",
journal = j-IJQC,
volume = "107",
number = "5",
pages = "1253--1260",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21254",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:36 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Nov 2006",
}
@Article{Xie:2007:EAD,
author = "Hujun Xie and Zexing Cao",
title = "Electron attachment to the {DNA} bases adenine and
guanine and dehydrogenation of their anionic
derivatives: {Density} functional study",
journal = j-IJQC,
volume = "107",
number = "5",
pages = "1261--1269",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21252",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:36 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Nov 2006",
}
@Article{Shukla:2007:RGM,
author = "P. K. Shukla and P. C. Mishra and S. Suhai",
title = "Reactions of guanine with methyl chloride and methyl
bromide: {O6}-methylation versus charge transfer
complex formation",
journal = j-IJQC,
volume = "107",
number = "5",
pages = "1270--1283",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21233",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:36 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Oct 2006",
}
@Article{Anonymous:2007:NJGa,
author = "Anonymous",
title = "Notice: {Jing-Gang Gai, Yi Ren, Theoretical study of
the gas-phase S$_N$2 reactions of X$^-$ with CH$_3$OY
(X, Y $=$ Cl, Br, I), International Journal of Quantum
Chemistry (2006)}",
journal = j-IJQC,
volume = "107",
number = "5",
pages = "1284--1284",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21304",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:36 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
note = "See \cite{Gai:2007:TSGa}.",
abstract = "The original article to which this notice refers was
published in the International Journal of Quantum
Chemistry (2007).",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Jan 2007",
}
@Article{Saha:2007:FGH,
author = "Aparna Saha and Pranab Sarkar and S. Adhikari",
title = "{Fourier} grid {Hamiltonian}-based multidimensional
{Floquet} propagator method for continuous, pulsed, and
bichromatic laser field: {Application} to the
multiphoton dissociation dynamics of {HCN} molecule",
journal = j-IJQC,
volume = "107",
number = "6",
pages = "1285--1294",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21265",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:37 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 Dec 2006",
}
@Article{Liao:2007:NMA,
author = "Bo Liao and Jiawei Luo and Renfa Li and Wen Zhu",
title = "Novel method for analyzing proteome",
journal = j-IJQC,
volume = "107",
number = "6",
pages = "1295--1300",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21287",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:37 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Dec 2006",
}
@Article{Shilyaeva:2007:RRB,
author = "Ksenia Shilyaeva and Nils Elander and Evgeny
Yarevsky",
title = "Role of resonances in building cross sections:
{Comparison} between the {Mittag-Leffler} and the
{$T$}-matrix {Green} function expansion approaches",
journal = j-IJQC,
volume = "107",
number = "6",
pages = "1301--1315",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21257",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:37 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Nov 2006",
}
@Article{Park:2007:SSG,
author = "Sung-Woo Park and Suk Im and Sungyul Lee and C.
Desfran{\c{c}}ois",
title = "Structure and stability of {glycine--(H$_2$O)$_3$}
cluster and anion: {Zwitterion} vs. canonical glycine",
journal = j-IJQC,
volume = "107",
number = "6",
pages = "1316--1327",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21255",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:37 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Nov 2006",
}
@Article{Takeda:2007:ICD,
author = "R. Takeda and S. Yamanaka and M. Shoji and K.
Yamaguchi",
title = "Ab initio calculation of the {Dzyaloshinskii--Moriya}
parameters: Spin-orbit {GSO-HF}, {DFT}, and {CI}
approaches",
journal = j-IJQC,
volume = "107",
number = "6",
pages = "1328--1334",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21267",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:37 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Nov 2006",
}
@Article{Obolensky:2007:IEV,
author = "O. I. Obolensky and V. V. Semenikhina and A. V.
Solov'yov and W. Greiner",
title = "Interplay of electrostatic and {van der Waals} forces
in coronene dimer",
journal = j-IJQC,
volume = "107",
number = "6",
pages = "1335--1343",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21253",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:37 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Nov 2006",
}
@Article{Cours:2007:FPE,
author = "T. Cours and S. Canneaux and F. Bohr",
title = "Features of the potential energy surface for the
reaction of {HO$_2$} radical with acetone",
journal = j-IJQC,
volume = "107",
number = "6",
pages = "1344--1354",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21269",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:37 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Dec 2006",
}
@Article{Fan:2007:EQS,
author = "Kaimin Fan and Yujun Zheng and Weiyi Ren and Shiliang
Ding",
title = "Exact quantum solutions of general driven
time-dependent quantum quadratic system",
journal = j-IJQC,
volume = "107",
number = "6",
pages = "1355--1366",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21262",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:37 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Nov 2006",
}
@Article{El-Nakat:2007:DBD,
author = "John Hanna El-Nakat and Noha Ghanem and Paolo Yammine
and Gary Willett and Keith Fisher",
title = "Determination of bond dissociation energies using mass
spectrometry",
journal = j-IJQC,
volume = "107",
number = "6",
pages = "1367--1372",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21261",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:37 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Dec 2006",
}
@Article{Gai:2007:DFT,
author = "Jing-Gang Gai and Yi Ren",
title = "Density functional theory study on the reactions of
{X$^-$ with CH$_3$SY (X, Y $=$ F, Cl, Br, I)}",
journal = j-IJQC,
volume = "107",
number = "6",
pages = "1373--1381",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21271",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:37 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
note = "See notice \cite{Anonymous:2007:NJGb}.",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Dec 2006",
}
@Article{Yanai:2007:NIM,
author = "Takeshi Yanai and Robert J. Harrison and Takahito
Nakajima and Yasuyuki Ishikawa and Kimihiko Hirao",
title = "New implementation of molecular double point-group
symmetry in four-component relativistic {Gaussian}-type
spinors",
journal = j-IJQC,
volume = "107",
number = "6",
pages = "1382--1389",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21266",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:37 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Dec 2006",
}
@Article{Rasmussen:2007:FFM,
author = "Thomas D. Rasmussen and Pengyu Ren and Jay W. Ponder
and Frank Jensen",
title = "Force field modeling of conformational energies:
{Importance} of multipole moments and intramolecular
polarization",
journal = j-IJQC,
volume = "107",
number = "6",
pages = "1390--1395",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21278",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:37 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Dec 2006",
}
@Article{Tyutyulkov:2007:NCN,
author = "N. Tyutyulkov and N. Drebov and A. Staykov and A.
Tadjer",
title = "New class of non-{Kekul{\'e}} radical polymethines:
{Theoretical} study",
journal = j-IJQC,
volume = "107",
number = "6",
pages = "1396--1404",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21270",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:37 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Dec 2006",
}
@Article{Marmorino:2007:ALB,
author = "M. G. Marmorino and Ryan W. Bauernfeind",
title = "Approximate lower bounds of the {Weinstein} and
{Temple} variety",
journal = j-IJQC,
volume = "107",
number = "6",
pages = "1405--1414",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21268",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:37 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Nov 2006",
}
@Article{Schmiedekamp:2007:SCC,
author = "Ann M. Schmiedekamp and Anthony Ginnetti and Brian
Piccione and Kevin Cannon and M. Dominic Ryan",
title = "Six-coordinate {Co$^{2+}$} with imidazole, {NH$_3$},
and {H$_2$O} ligands: {Approaching} spin crossover",
journal = j-IJQC,
volume = "107",
number = "6",
pages = "1415--1429",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21282",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:37 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Dec 2006",
}
@Article{Singh:2007:CAB,
author = "Ajeet Singh and Shampa Chakraborty and Bishwajit
Ganguly",
title = "Conformational analysis and the binding sites of
nitrilotriacetamide: {A} computational study",
journal = j-IJQC,
volume = "107",
number = "6",
pages = "1430--1436",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21264",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:37 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Dec 2006",
}
@Article{Ren:2007:DHC,
author = "Haizhen Ren and Fuji Zhang",
title = "Double hexagonal chains with maximal energy",
journal = j-IJQC,
volume = "107",
number = "6",
pages = "1437--1445",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21256",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:37 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Nov 2006",
}
@Article{Pupyshev:2007:SPJ,
author = "Vladimir I. Pupyshev",
title = "Simplest proof of the {Jahn--Teller} theorem for
molecular systems",
journal = j-IJQC,
volume = "107",
number = "6",
pages = "1446--1453",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21288",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:37 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 Dec 2006",
}
@Article{Mendizabal:2007:TSI,
author = "Fernando Mendiz{\'a}bal and Claudio Olea-Azar and
Sebastian Miranda",
title = "Theoretical study of the interaction d$^{10}$-d$^8$
between {Pt(0)} and {M(I)} on the
{[Pt(PH$_3$)$_3$MPH$_3$]} complexes {(M $=$ Cu, Ag,
Au)}",
journal = j-IJQC,
volume = "107",
number = "6",
pages = "1454--1458",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21294",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:37 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Jan 2007",
}
@Article{Hongo:2007:DMC,
author = "Kenta Hongo and Yoshiyuki Kawazoe and Hiroshi
Yasuhara",
title = "Diffusion {Monte Carlo} study of correlation in the
hydrogen molecule",
journal = j-IJQC,
volume = "107",
number = "6",
pages = "1459--1467",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21277",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:37 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Dec 2006",
}
@Article{Chen:2007:DBQ,
author = "Jincan Chen and Yong Shen and Siyan Liao and Lanmei
Chen and Kangcheng Zheng",
title = "{DFT}-based {QSAR} study and molecular design of
{AHMA} derivatives as potent anticancer agents",
journal = j-IJQC,
volume = "107",
number = "6",
pages = "1468--1478",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21285",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:37 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Dec 2006",
}
@Article{Lu:2007:SEN,
author = "Yun-Xiang Lu and Jian-Wei Zou and Yan-Hua Wang and
Qing-Sen Yu",
title = "Substituent effects on noncovalent halogen\slash $ \pi
$ interactions: {Theoretical} study",
journal = j-IJQC,
volume = "107",
number = "6",
pages = "1479--1486",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21279",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:37 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Dec 2006",
}
@Article{Gai:2007:TSGb,
author = "Jing-Gang Gai and Yi Ren",
title = "Theoretical study of the gas-phase ion pairs {S$_N$2}
reactions of {LiX} with {CH$_3$SY (X, Y $=$ F, Cl, Br,
I)}",
journal = j-IJQC,
volume = "107",
number = "6",
pages = "1487--1494",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21284",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:37 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
note = "See notice
\cite{Anonymous:2007:NJGa,Anonymous:2007:NJGc}.",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Dec 2006",
}
@Article{Tang:2007:DSMa,
author = "Yi-Zhen Tang and Hao Sun and Ya-Ru Pan and Xiu-Mei Pan
and Rong-Shun Wang",
title = "{DFT} studies on the multi-channel reaction of {CH$_3$
S+NO$_2$}",
journal = j-IJQC,
volume = "107",
number = "6",
pages = "1495--1501",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21291",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:37 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 Dec 2006",
}
@Article{Hao:2007:GVF,
author = "Feng-You Hao and Yong-Fang Zhao and Xiao-Gong Jing and
Xin-Ying Li and Feng-Li Liu",
title = "Geometries, vibrational frequencies, and electron
affinities of {X$_2$Cl (X $=$ C, Si, Ge)} clusters",
journal = j-IJQC,
volume = "107",
number = "6",
pages = "1502--1507",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21274",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:37 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Dec 2006",
}
@Article{Stashans:2007:HDP,
author = "Arvids Stashans and Richard Rivera",
title = "{H}-doped {PbTiO$_3$}: {Structure} and electronic
properties",
journal = j-IJQC,
volume = "107",
number = "6",
pages = "1508--1513",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21273",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:37 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Dec 2006",
}
@Article{Cicero:2007:SOH,
author = "Giancarlo Cicero and Chiara Carbonera and Karin
Valeg{\aa}rd and Janos Hajdu and Inger Andersson and
Graziella Ranghino",
title = "Study of the oxidative half-reaction catalyzed by a
non-heme ferrous catalytic center by means of
structural and computational methodologies",
journal = j-IJQC,
volume = "107",
number = "6",
pages = "1514--1522",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21275",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:37 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Dec 2006",
}
@Article{VanSickle:2007:EDF,
author = "Karina {Van Sickle} and Lori Marie Culberson and
Jeremy Levin Holzmacher and Mauricio Cafiero",
title = "Evaluation of density functional theory methods for
the electronic interactions between indole and
substituted benzene: {Applications} to horseradish
peroxidase",
journal = j-IJQC,
volume = "107",
number = "6",
pages = "1523--1531",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21289",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:37 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Jan 2007",
}
@Article{Jalbout:2007:SEE,
author = "Abraham F. Jalbout",
title = "Stabilization of an excess electron on molecular
surfaces by a pair of {HF} molecules",
journal = j-IJQC,
volume = "107",
number = "6",
pages = "1532--1539",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21283",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:37 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Dec 2006",
}
@Article{Anonymous:2007:NJGb,
author = "Anonymous",
title = "Notice: {Jing-Gang Gai, Yi Ren, Density functional
theory study on the reactions of X$^-$ with CH$_3$SY
(X, Y $=$ F, Cl, Br, I) International Journal of
Quantum Chemistry (2006)}",
journal = j-IJQC,
volume = "107",
number = "6",
pages = "1540--1540",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21305",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:37 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
note = "See \cite{Gai:2007:DFT}.",
abstract = "The original article to which this erratum refers was
published in the International Journal of Quantum
Chemistry (2006).",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Jan 2007",
}
@Article{Anonymous:2007:NJGc,
author = "Anonymous",
title = "Notice: {Jing-Gang Gai, Yi Ren, Theoretical study of
the gas-phase ion pairs S$_N$2 reactions of LiX with
CH$_3$SY (X, Y = F, Cl, Br, I) International Journal of
Quantum Chemistry (2006)}",
journal = j-IJQC,
volume = "107",
number = "6",
pages = "1541--1541",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21306",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:37 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
note = "See \cite{Gai:2007:TSGb}.",
abstract = "The original article to which this notice refers was
published in the International Journal of Quantum
Chemistry (2006).",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Jan 2007",
}
@Article{Marmorino:2007:NLB,
author = "M. G. Marmorino",
title = "New lower bound formula from the local energy",
journal = j-IJQC,
volume = "107",
number = "7",
pages = "1543--1547",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21297",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:37 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Jan 2007",
}
@Article{Aquino:2007:HAS,
author = "N. Aquino and G. Campoy and H. E. {Montgomery, Jr.}",
title = "Highly accurate solutions for the confined hydrogen
atom",
journal = j-IJQC,
volume = "107",
number = "7",
pages = "1548--1558",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21313",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:37 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Feb 2007",
}
@Article{Roohi:2007:BSH,
author = "H. Roohi and B. Machiabadi",
title = "Blue-shifted {H}-bond in aromatic sulfines: {An} ab
initio calculation",
journal = j-IJQC,
volume = "107",
number = "7",
pages = "1559--1565",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21295",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:37 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Jan 2007",
}
@Article{Pettey:2007:QWP,
author = "Lucas R. Pettey and Robert E. Wyatt",
title = "Quantum wave packet dynamics on multidimensional
adaptive grids: {Applications} of the moving boundary
truncation method",
journal = j-IJQC,
volume = "107",
number = "7",
pages = "1566--1573",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21301",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:37 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Jan 2007",
}
@Article{Essa:2007:HMT,
author = "Ali Hashem Essa",
title = "{Hammett MSP} and {Taft DSP} analysis of substituent
effects on {Mulliken} charges of 1-(arylmethylene)-1
{H}-cyclopropanaphthalene",
journal = j-IJQC,
volume = "107",
number = "7",
pages = "1574--1577",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21293",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:37 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 Jan 2007",
}
@Article{Talman:2007:MEN,
author = "James D. Talman",
title = "Multipole expansions for numerical orbital products",
journal = j-IJQC,
volume = "107",
number = "7",
pages = "1578--1584",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21308",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:37 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Feb 2007",
}
@Article{Zhang:2007:NMM,
author = "Dongju Zhang and Hui Sun and Fang Wang and Chengbu
Liu",
title = "{NO} migration from
{N}-methyl-{N}-nitrosobenzene-sulfonamide to
3,6-dibromocarbazole: {Concerted} or stepwise reaction
path?",
journal = j-IJQC,
volume = "107",
number = "7",
pages = "1585--1589",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21299",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:37 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Jan 2007",
}
@Article{Kalaiselvan:2007:ROB,
author = "Anbarasan Kalaiselvan and Ponnambalam Venuvanalingam",
title = "Ring opening of boriranes vis-{\`a}-vis aziridines:
{An} ab initio and {DFT} probe on the mechanisms",
journal = j-IJQC,
volume = "107",
number = "7",
pages = "1590--1597",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21302",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:37 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Jan 2007",
}
@Article{Dai:2007:TSR,
author = "Guo-Liang Dai and Kang-Nian Fan",
title = "Theoretical study of the reaction of {Cr$^+$} with
{SCO} in gas phase",
journal = j-IJQC,
volume = "107",
number = "7",
pages = "1598--1607",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21286",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:37 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Jan 2007",
}
@Article{Martinez-Y-Romero:2007:AAR,
author = "R. P. Mart{\'\i}nez-Y-Romero and H. N.
N{\'u}{\~n}ez-Y{\'e}pez and A. L. Salas-Brito",
title = "Algebraic approach to radial ladder operators in the
hydrogen atom",
journal = j-IJQC,
volume = "107",
number = "7",
pages = "1608--1613",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21317",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:37 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Feb 2007",
}
@Article{Zhu:2007:ESS,
author = "Yulan Zhu and Shuyu Zhou and Yuhe Kan and Zhongmin
Su",
title = "Electronic structures and spectra of porphyrin with
fused benzoheterocycles: {DFT} and {TDDFT-PCM}
investigations",
journal = j-IJQC,
volume = "107",
number = "7",
pages = "1614--1623",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21296",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:37 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Jan 2007",
}
@Article{Guo:2007:DFS,
author = "Ling Guo",
title = "Density functional study of carbon monoxide adsorption
on small cationic, neutral, and anionic aluminum
nitride clusters",
journal = j-IJQC,
volume = "107",
number = "7",
pages = "1624--1631",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21303",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:37 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Jan 2007",
}
@Article{Luo:2007:FPS,
author = "Chen Luo and Chenggang Zhou and Jinping Wu and T. J.
Dhilip Kumar and Naduvalath Balakrishnan and Robert C.
Forrey and Hansong Cheng",
title = "First principles study of small palladium cluster
growth and isomerization",
journal = j-IJQC,
volume = "107",
number = "7",
pages = "1632--1641",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21315",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:37 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Feb 2007",
}
@Article{Bernardi:2007:WSL,
author = "R. C. Bernardi and D. E. B. Gomes and P. G. Pascutti
and A. S. Ito and C. A. Taft and A. T. Ota",
title = "Water solvent and local anesthetics: {A} computational
study",
journal = j-IJQC,
volume = "107",
number = "7",
pages = "1642--1649",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21300",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:37 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Feb 2007",
}
@Article{Vayssilov:2007:PTH,
author = "Georgi Vayssilov and Tzonka Mineva",
title = "Preface: {Third Humboldt Conference} on {Computational
Chemistry}",
journal = j-IJQC,
volume = "107",
number = "8",
pages = "1651--1652",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21280",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:37 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Jan 2007",
}
@Article{Anonymous:2007:LPb,
author = "Anonymous",
title = "List of participants",
journal = j-IJQC,
volume = "107",
number = "8",
pages = "1653--1656",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21281",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:37 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Jan 2007",
}
@Article{Gotsev:2007:LRC,
author = "Martin G. Gotsev and Petko M. Ivanov",
title = "Large-ring cyclodextrins. {Further} support for the
preferred conformations of {CD26} in water solution:
{Molecular} dynamics studies on {CD26}-derived
conformations of {CDn} $ (n = 24, 25, 27, 28, 29, 30)
$",
journal = j-IJQC,
volume = "107",
number = "8",
pages = "1657--1672",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21216",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:37 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 Oct 2006",
}
@Article{Douvropoulos:2007:PWF,
author = "Theodosios G. Douvropoulos",
title = "Positive width function and energy indeterminacies in
ammonia molecule",
journal = j-IJQC,
volume = "107",
number = "8",
pages = "1673--1687",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21243",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:37 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Nov 2006",
}
@Article{Zhekova:2007:TSS,
author = "H. Zhekova and A. Tadjer and A. Ivanova and J. Petrova
and N. Gospodinova",
title = "Theoretical study of the structure and electronic
spectra of fully protonated emeraldine oligomers",
journal = j-IJQC,
volume = "107",
number = "8",
pages = "1688--1706",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21241",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:37 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 Oct 2006",
}
@Article{Bora:2007:PMP,
author = "Alina Bora and E. Seclaman and L. Kurunczi and Simona
Funar-Timofei",
title = "A preliminary {MTD-PLS} study for androgen receptor
binding of steroid compounds",
journal = j-IJQC,
volume = "107",
number = "8",
pages = "1707--1713",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21311",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:37 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Feb 2007",
}
@Article{Careja:2007:MMS,
author = "Valentin Careja and Simona Muntean and Mircea Mracec
and Ludovic Sayti and Zeno Simon",
title = "Molecular modeling of some calcium and magnesium ionic
bridges",
journal = j-IJQC,
volume = "107",
number = "8",
pages = "1714--1718",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21272",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:37 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Dec 2006",
}
@Article{Tadjer:2007:ESD,
author = "A. Tadjer and A. Ivanova and Y. Velkov and S.
Tzvetanov and M. Gotsev and B. Radoev",
title = "Exploratory study of dielectric properties of
insoluble monolayers: {Molecular} models",
journal = j-IJQC,
volume = "107",
number = "8",
pages = "1719--1735",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21239",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:37 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 Oct 2006",
}
@Article{Jantschi:2007:MOW,
author = "Lorentz J{\"a}ntschi and Sorana-Daniela Bolboac{\=a}",
title = "Modeling the octanol--water partition coefficient of
substituted phenols by the use of structure
information",
journal = j-IJQC,
volume = "107",
number = "8",
pages = "1736--1744",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21292",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:37 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Jan 2007",
}
@Article{Rusu:2007:CAM,
author = "T. Rusu and V. Bulacovschi",
title = "Computer aid molecular design based on meta-heuristics
techniques",
journal = j-IJQC,
volume = "107",
number = "8",
pages = "1745--1751",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21347",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:37 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Mar 2007",
}
@Article{Popova:2007:ISS,
author = "Angelina D. Popova and Miglena. K. Georgieva and
Ognyan. I. Petrov and Katya. V. Petrova and Evelina. A.
Velcheva",
title = "{IR} spectral and structural studies of
4-aminobenzenesulfonamide (sulfanilamide)-d$_0$,
-d$_4$, and -$^{15}${N}, as well as their azanions:
{Combined DFT B3LYP\slash experimental} approach",
journal = j-IJQC,
volume = "107",
number = "8",
pages = "1752--1764",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21242",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:37 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 Oct 2006",
}
@Article{Velkov:2007:FPS,
author = "Zhivko Velkov and Yasen Velkov and Elena Balabanova
and Alia Tadjer",
title = "First principle study of the structure of conjugated
amides and thioamides",
journal = j-IJQC,
volume = "107",
number = "8",
pages = "1765--1771",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21234",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:37 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 Oct 2006",
}
@Article{Vrcek:2007:DSR,
author = "Valerije Vrcek",
title = "{DFT} study of rearrangements in cyclopentylheptenyl
carbocations",
journal = j-IJQC,
volume = "107",
number = "8",
pages = "1772--1781",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21258",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:37 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Nov 2006",
}
@Article{Mracec:2007:NPI,
author = "Maria Mracec and Aurelia Pascariu and Stefan Berger
and Mircea Mracec",
title = "New possible ionic structures in {Wittig} reaction:
{Analysis} of stability and rotation barriers by
semiempirical {PM3} method",
journal = j-IJQC,
volume = "107",
number = "8",
pages = "1782--1793",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21298",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:37 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Jan 2007",
}
@Article{Ostopovici:2007:EBS,
author = "Liliana Ostopovici and Maria Mracec and Mircea Mracec
and Ana Borota",
title = "Exploring the binding site of the human muscarinic
{M3} receptor: {Homology} modeling and docking study",
journal = j-IJQC,
volume = "107",
number = "8",
pages = "1794--1802",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21290",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:37 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Jan 2007",
}
@Article{Borota:2007:CAS,
author = "Ana Borota and Maria Mracec and Ramona Rad and Liliana
Ostopovici and Mircea Mracec",
title = "Conformational analysis for some nonclassical
antagonists of histamine {H3} receptor",
journal = j-IJQC,
volume = "107",
number = "8",
pages = "1803--1813",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21263",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:37 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Nov 2006",
}
@Article{Petkova:2007:IBA,
author = "Nevena I. Petkova and Rositca D. Nikolova and Anka G.
Bojilova and Georgi N. Vayssilov",
title = "Influence of {BH$_3$} and alkaline cation released
from the reduction agent on a tandem reduction\slash
acylation {reaction---A} computational study",
journal = j-IJQC,
volume = "107",
number = "8",
pages = "1814--1825",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21320",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:37 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 Feb 2007",
}
@Article{Viskolcz:2007:TFC,
author = "B{\'e}la Viskolcz and Milan Szori and Robert Izsak and
Szilard N. Fejer and Imre G. Csizmadia",
title = "Thermodynamic functions of conformational changes,
part {IV}: {Functional} analysis of conformational
entropy of substituted ethane and methanol",
journal = j-IJQC,
volume = "107",
number = "8",
pages = "1826--1834",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21319",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:37 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Feb 2007",
}
@Article{Raissi:2007:AEE,
author = "Heidar Raissi and Effat Moshfeghi and Abraham F.
Jalbout and Mohammad Saeid Hosseini and Mustapha
Fazli",
title = "An approach to estimate the energy and strength of the
intramolecular hydrogen bond in different conformers of
4-methylamino-3-penten-2-one",
journal = j-IJQC,
volume = "107",
number = "9",
pages = "1835--1845",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21310",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:37 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Feb 2007",
}
@Article{Wang:2007:PMA,
author = "Lei Wang and Haijun Wang",
title = "Planar mono-, di-aza- and phospha-naphthalene:
{Structure} and aromaticity",
journal = j-IJQC,
volume = "107",
number = "9",
pages = "1846--1855",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21325",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:37 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Mar 2007",
}
@Article{Shi:2007:TIA,
author = "De-Heng Shi and Jin-Feng Sun and Zun-Lue Zhu and Heng
Ma and Yu-Fang Liu and Zheng-He Zhu",
title = "Theoretical investigations on analytical potential
energy function and spectroscopic parameters for the
state {b\,$^3 \Pi_u$} of dimer {$^7$Li$_2$}",
journal = j-IJQC,
volume = "107",
number = "9",
pages = "1856--1863",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21324",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:37 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Mar 2007",
}
@Article{Patil:2007:NIM,
author = "S. H. Patil and K. D. Sen",
title = "Net information measures for modified {Yukawa} and
{Hulth{\'e}n} potentials",
journal = j-IJQC,
volume = "107",
number = "9",
pages = "1864--1874",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21333",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:37 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Mar 2007",
}
@Article{Sun:2007:TSD,
author = "Hui Sun and Dongju Zhang and Chen Ma and Chengbu Liu",
title = "Theoretical study on the {Diels--Alder} reaction of
cyclopentadiene with methacrolein catalyzed by
diethylimidazolium cation",
journal = j-IJQC,
volume = "107",
number = "9",
pages = "1875--1885",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21331",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:37 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Mar 2007",
}
@Article{Chi:2007:TEO,
author = "Xian X. Chi and Yong Liu",
title = "Theoretical evidence of $d$-orbital aromaticity in
anionic metal {X$^3_{\_ \, \_ }$ (X = Sc, Y, La)}
clusters",
journal = j-IJQC,
volume = "107",
number = "9",
pages = "1886--1896",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21326",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:37 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Mar 2007",
}
@Article{Wu:2007:SNI,
author = "Junyong Wu and Jingchang Zhang and Zhaoxu Wang and
Weiliang Cao",
title = "Study on the nature of interaction of {BrCl} with
{HF}, {H$_2$O}, and {NH$_3$}",
journal = j-IJQC,
volume = "107",
number = "9",
pages = "1897--1906",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21316",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:37 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Feb 2007",
}
@Article{Tang:2007:DSMb,
author = "Yi-Zhen Tang and Hao Sun and Ya-Ru Pan and Xiu-Mei Pan
and Rong-Shun Wang",
title = "{DFT} studies on the mechanism of the reaction of
{C$_2$H$_5$S} with {NO$_2$}",
journal = j-IJQC,
volume = "107",
number = "9",
pages = "1907--1914",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21327",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:37 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 Mar 2007",
}
@Article{Sun:2007:TSA,
author = "Jiao Sun and Wen-Cai Lu and Hong Wang and Li-Zhen Zhao
and Ze-Sheng Li and Chia-Chung Sun",
title = "Theoretical study on {Al$_n$O$_2$} $ (n = 1 {\rm -
-}10)$ clusters and {O$_2$} adsorption on the {Al(111)}
surface",
journal = j-IJQC,
volume = "107",
number = "9",
pages = "1915--1924",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21328",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:37 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Mar 2007",
}
@Article{Zhu:2007:TSS,
author = "Feng Zhu and Rui Li and Dacheng Feng and Maoxia He and
Zhengting Cai",
title = "Theoretical studies of sulbactam: {Reactions} after
acylation",
journal = j-IJQC,
volume = "107",
number = "9",
pages = "1925--1934",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21307",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:37 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "9 Mar 2007",
}
@Article{Jalbout:2007:EPD,
author = "Abraham F. Jalbout",
title = "Electrostatic potential--density relationships in
molecules",
journal = j-IJQC,
volume = "107",
number = "10",
pages = "1935--1942",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21314",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:37 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Mar 2007",
}
@Article{Lammert:2007:DLF,
author = "Paul E. Lammert",
title = "Differentiability of {Lieb} functional in electronic
density functional theory",
journal = j-IJQC,
volume = "107",
number = "10",
pages = "1943--1953",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21342",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:37 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Apr 2007",
}
@Article{Burrows:2007:TCT,
author = "B. L. Burrows and A. T. Amos",
title = "The theory of currents through small bridge
molecules",
journal = j-IJQC,
volume = "107",
number = "10",
pages = "1954--1969",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21345",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:37 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Apr 2007",
}
@Article{Liu:2007:NCF,
author = "Liwei Liu and Tianming Wang",
title = "Novel characterization of the folding of proteins",
journal = j-IJQC,
volume = "107",
number = "10",
pages = "1970--1974",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21341",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:37 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Mar 2007",
}
@Article{Mathar:2007:TFD,
author = "Richard J. Mathar",
title = "Table of {Feynman} diagrams of the interacting
{Fermion Green}'s function",
journal = j-IJQC,
volume = "107",
number = "10",
pages = "1975--1984",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21334",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:37 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Mar 2007",
}
@Article{Xu:2007:RMP,
author = "Dan Xu and Xian-Yang Chen and Shu-Guang Wang",
title = "Reaction mechanism of platinum dimer cation with
ammonia based on the relativistic density functional
study",
journal = j-IJQC,
volume = "107",
number = "10",
pages = "1985--1993",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21346",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:37 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Mar 2007",
}
@Article{Hu:2007:PUP,
author = "Jie Hu and Feng Liu and Qing-Tian Meng and Ke-Li Han",
title = "Probing the ultrafast photoelectron spectra of
{Br$_2$} molecule",
journal = j-IJQC,
volume = "107",
number = "10",
pages = "1994--1998",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21364",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:37 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Apr 2007",
}
@Article{Yang:2007:RPD,
author = "Jing Yang and Qian Shu Li and Shaowen Zhang",
title = "Reaction-path dynamics and theoretical rate constants
for the reaction {CH$_4$ $+$ O$_3$ $ \rightarrow $ HOOO
$+$ CH$_3$}",
journal = j-IJQC,
volume = "107",
number = "10",
pages = "1999--2005",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21343",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:37 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Mar 2007",
}
@Article{Ye:2007:EPU,
author = "J. F. Ye and H. Chen and R. Note and H. Mizuseki and
Y. Kawazoe",
title = "Excess polarizabilities upon excitation from the
ground state to the first dipole-allowed excited state
of diphenylpolyenes",
journal = j-IJQC,
volume = "107",
number = "10",
pages = "2006--2014",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21361",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:37 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Apr 2007",
}
@Article{Sahu:2007:HBI,
author = "Prabhat K. Sahu and Shyi-Long Lee",
title = "Hydrogen-bond interactions in {THF--H$_2$O--HF}: {A}
theoretical study",
journal = j-IJQC,
volume = "107",
number = "10",
pages = "2015--2023",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21353",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:37 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Mar 2007",
}
@Article{Jalbout:2007:WMR,
author = "Abraham F. Jalbout and Michele Pavanello and Ludwik
Adamowicz",
title = "The water mediated ring closing in the formose
reaction",
journal = j-IJQC,
volume = "107",
number = "10",
pages = "2024--2031",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21318",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:37 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Mar 2007",
}
@Article{Li:2007:QCS,
author = "Rui Li and Dacheng Feng and Feng Zhu",
title = "Quantum chemical study of penicillin: {Reactions}
after acylation",
journal = j-IJQC,
volume = "107",
number = "10",
pages = "2032--2039",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21362",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:37 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Apr 2007",
}
@Article{Al-Dossary:2007:MPE,
author = "O. M. Al-Dossary",
title = "{Morse} potential eigen-energies through the
asymptotic iteration method",
journal = j-IJQC,
volume = "107",
number = "10",
pages = "2040--2046",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21335",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:37 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Mar 2007",
}
@Article{Cernusak:2007:P,
author = "Ivan {\v{C}}ernu{\v{s}}{\'a}k and Jozef Noga",
title = "Preface",
journal = j-IJQC,
volume = "107",
number = "11",
pages = "2047--2047",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21383",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:38 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 May 2007",
}
@Article{Anonymous:2007:LPc,
author = "Anonymous",
title = "List of participants",
journal = j-IJQC,
volume = "107",
number = "11",
pages = "2048--2056",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21395",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:38 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 May 2007",
}
@Article{Kurunczi:2007:AMP,
author = "Ludovic Kurunczi and Simona Funar-Timofei and Alina
Bora and Edward Seclaman",
title = "Application of the {MTD-PLS} method to heterocyclic
dye--cellulose interactions",
journal = j-IJQC,
volume = "107",
number = "11",
pages = "2057--2065",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21384",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:38 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 May 2007",
}
@Article{Perpete:2007:IIS,
author = "Eric A. Perp{\`e}te and Denis Jacquemin",
title = "Ab initio investigation of the solvent and electron
correlation effects on the geometries and first
hyperpolarizabilities of push--pull oligomers",
journal = j-IJQC,
volume = "107",
number = "11",
pages = "2066--2074",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21385",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:38 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 May 2007",
}
@Article{Shehadi:2007:TAF,
author = "Ihsan A. Shehadi",
title = "{THEMATICS} analysis for functional ion channels",
journal = j-IJQC,
volume = "107",
number = "11",
pages = "2075--2081",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21386",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:38 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 May 2007",
}
@Article{Angeli:2007:PIC,
author = "C. Angeli and G. L. Bendazzoli and S. Borini and R.
Cimiraglia and A. Emerson and S. Evangelisti and D.
Maynau and A. Monari and E. Rossi and J. Sanchez-Marin
and P. G. Szalay and A. Tajti",
title = "The problem of interoperability: {A} common data
format for quantum chemistry codes",
journal = j-IJQC,
volume = "107",
number = "11",
pages = "2082--2091",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21387",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:38 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 May 2007",
}
@Article{Hardman:2007:FTA,
author = "Samantha J. O. Hardman and Katherine C. Thompson",
title = "The fluorescence transition of 2-aminopurine in
double- and single-stranded {DNA}",
journal = j-IJQC,
volume = "107",
number = "11",
pages = "2092--2099",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21388",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:38 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 May 2007",
}
@Article{Kairys:2007:SBS,
author = "Visvaldas Kairys and Miguel X. Fernandes",
title = "{SitCon}: {Binding} site residue conservation
visualization and protein sequence-to-function tool",
journal = j-IJQC,
volume = "107",
number = "11",
pages = "2100--2110",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21396",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:38 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 May 2007",
}
@Article{Handzlik:2007:AOQ,
author = "Jaros{\l}aw Handzlik",
title = "Application of the {ONIOM (QM\slash QM)} method in the
study of molybdena--silica system active in olefin
metathesis",
journal = j-IJQC,
volume = "107",
number = "11",
pages = "2111--2119",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21397",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:38 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 May 2007",
}
@Article{Latino:2007:NNA,
author = "Diogo A. R. S. Latino and Filomena F. M. Freitas and
Jo{\~a}o Aires-De-Sousa and Fernando M. S. Silva
Fernandes",
title = "Neural networks to approach potential energy surfaces:
{Application} to a molecular dynamics simulation",
journal = j-IJQC,
volume = "107",
number = "11",
pages = "2120--2132",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21398",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:38 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 May 2007",
}
@Article{Benkova:2007:EPF,
author = "Zuzana Benkov{\'a} and Ivan {\v{C}}ernu{\v{s}}{\'a}k
and Pavol Zahradn{\'\i}k",
title = "Electric properties of formaldehyde, thioformaldehyde,
urea, formamide, and thioformamide --- {Post-HF} and
{DFT} study",
journal = j-IJQC,
volume = "107",
number = "11",
pages = "2133--2152",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21399",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:38 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 May 2007",
}
@Article{Politzer:2007:NFB,
author = "Peter Politzer and Jane S. Murray and Pat Lane and
Alejandro Toro-Labb{\'e}",
title = "A noteworthy feature of bond dissociation\slash
formation reactions",
journal = j-IJQC,
volume = "107",
number = "11",
pages = "2153--2157",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21400",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:38 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 May 2007",
}
@Article{Milko:2007:ADF,
author = "Mat{\'u}{\v{s}} Milko and Jozef Noga and {\v{S}}tefan
Varga",
title = "Accuracy of density fitting in calculation of
two-electron repulsion integrals in periodic systems",
journal = j-IJQC,
volume = "107",
number = "11",
pages = "2158--2168",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21401",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:38 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 May 2007",
}
@Article{Fartaria:2007:FFS,
author = "Rui P. S. Fartaria and Filomena F. M. Freitas and
Fernando M. S. Silva Fernandes",
title = "A force field for simulating ethanol adsorption on
{Au(111)} surfaces. {A DFT} study",
journal = j-IJQC,
volume = "107",
number = "11",
pages = "2169--2177",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21402",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:38 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 May 2007",
}
@Article{Hudaky:2007:PKO,
author = "P{\'e}ter Hud{\'a}ky and Andr{\'a}s Perczel",
title = "p {K$_a$} optimized catalysis in serine proteinases,
an ab initio study on the catalytic {His}",
journal = j-IJQC,
volume = "107",
number = "11",
pages = "2178--2183",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21403",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:38 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 May 2007",
}
@Article{Leszczynski:2007:P,
author = "Jerzy Leszczynski",
title = "Preface",
journal = j-IJQC,
volume = "107",
number = "12",
pages = "2185--2185",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21422",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:38 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 May 2007",
}
@Article{Pinchon:2007:NIF,
author = "Didier Pinchon and Philip E. Hoggan",
title = "New index functions for storing {Gaunt} coefficients",
journal = j-IJQC,
volume = "107",
number = "12",
pages = "2186--2196",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21337",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:38 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Apr 2007",
}
@Article{OBrien:2007:OQC,
author = "Kerrie A. O'Brien and E. A. Salter and A. Wierzbicki",
title = "{ONIOM} quantum chemistry study of cyclic nucleotide
recognition in phosphodiesterase 5",
journal = j-IJQC,
volume = "107",
number = "12",
pages = "2197--2203",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21332",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:38 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Mar 2007",
}
@Article{Dinadayalane:2007:CIT,
author = "T. C. Dinadayalane and Leonid Gorb and Tomekia Simeon
and Helena Dodziuk",
title = "Cumulative $ \pi $-$ \pi $ interaction triggers
unusually high stabilization of linear hydrocarbons
inside the single-walled carbon nanotube",
journal = j-IJQC,
volume = "107",
number = "12",
pages = "2204--2210",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21366",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:38 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 May 2007",
}
@Article{Kaczmarek:2007:ETL,
author = "Anna Kaczmarek and T. C. Dinadayalane and Jerzy
{\L}ukaszewicz and Jerzy Leszczynski",
title = "Effect of tube length on the chemisorptions of one and
two hydrogen atoms on the sidewalls of (3,3) and (4,4)
single-walled carbon nanotubes: {A} theoretical study",
journal = j-IJQC,
volume = "107",
number = "12",
pages = "2211--2219",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21323",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:38 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 Mar 2007",
}
@Article{Bera:2007:PWS,
author = "Partha P. Bera and Paul v. R. Schleyer and Henry F.
{Schaefer III}",
title = "Periodane: {A} wealth of structural possibilities
revealed by the {Kick} procedure",
journal = j-IJQC,
volume = "107",
number = "12",
pages = "2220--2223",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21322",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:38 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Apr 2007",
}
@Article{Mazurkiewicz:2007:CEE,
author = "Kamil Mazurkiewicz and Maciej Hara{\'n}czyk and Maciej
Gutowski and Janusz Rak",
title = "Can an excess electron localize on a purine moiety in
the adenine--thymine {Watson--Crick} base pair? {A}
computational study",
journal = j-IJQC,
volume = "107",
number = "12",
pages = "2224--2232",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21359",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:38 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Apr 2007",
}
@Article{Sumpter:2007:INS,
author = "Bobby G. Sumpter and Vincent Meunier and {\'A}lvaro
V{\'a}zquez-Mayagoitia and Ronald K. Castellano",
title = "Investigation of the nanoscale self-assembly of
donor-$ \sigma $-acceptor molecules",
journal = j-IJQC,
volume = "107",
number = "12",
pages = "2233--2242",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21411",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:38 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 May 2007",
}
@Article{Loos:2007:CIC,
author = "Pierre-Fran{\c{c}}ois Loos and Xavier Assfeld",
title = "Core-ionized and core-excited states of
macromolecules",
journal = j-IJQC,
volume = "107",
number = "12",
pages = "2243--2252",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21410",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:38 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 May 2007",
}
@Article{Liu:2007:IIE,
author = "Dan Liu and Frank Hagelberg",
title = "Impact of internal electron transfer on the structure
of {C$_{74}$} encapsulating {Sc} and {La} metal atom
impurities",
journal = j-IJQC,
volume = "107",
number = "12",
pages = "2253--2260",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21382",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:38 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 May 2007",
}
@Article{Weldon:2007:ICP,
author = "Abby Jones Weldon and Gregory S. Tschumper",
title = "Intrinsic conformational preferences of and an
anomeric-like effect in 1-substituted
silacyclohexanes",
journal = j-IJQC,
volume = "107",
number = "12",
pages = "2261--2265",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21336",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:38 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Apr 2007",
}
@Article{Zakjevskii:2007:EPS,
author = "V. V. Zakjevskii and O. Dolgounitcheva and V. G.
Zakrzewski and J. V. Ortiz",
title = "Electron propagator studies of vertical electron
detachment energies and isomerism in purinic
deoxyribonucleotides",
journal = j-IJQC,
volume = "107",
number = "12",
pages = "2266--2273",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21330",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:38 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Mar 2007",
}
@Article{Szefczyk:2007:QCA,
author = "Borys Szefczyk and Frederik Claeyssens and Adrian J.
Mulholland and W. Andrzej Sokalski",
title = "Quantum chemical analysis of reaction paths in
chorismate mutase: {Conformational} effects and
electrostatic stabilization",
journal = j-IJQC,
volume = "107",
number = "12",
pages = "2274--2285",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21354",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:38 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Apr 2007",
}
@Article{Murray:2007:PNT,
author = "Jane S. Murray and Pat Lane and Peter Politzer",
title = "A predicted new type of directional noncovalent
interaction",
journal = j-IJQC,
volume = "107",
number = "12",
pages = "2286--2292",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21352",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:38 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Apr 2007",
}
@Article{Tchougreeff:2007:I,
author = "Andrei L. Tchougr{\'e}eff",
title = "Introduction",
journal = j-IJQC,
volume = "107",
number = "13",
pages = "2293--2293",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21463",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:38 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 Jun 2007",
}
@Article{Verberck:2007:NFC,
author = "B. Verberck and K. H. Michel",
title = "Nanotube field of {C$_{60}$} and {C$_{70}$} molecules
in carbon nanotubes",
journal = j-IJQC,
volume = "107",
number = "13",
pages = "2294--2319",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21309",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:38 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Feb 2007",
}
@Article{Soluyanov:2007:TEN,
author = "A. A. Soluyanov and S. N. Zagoulaev and I. V.
Abarenkov",
title = "Time evolution of the {Neel} state",
journal = j-IJQC,
volume = "107",
number = "13",
pages = "2320--2330",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21349",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:38 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Mar 2007",
}
@Article{Aldongarov:2007:CSP,
author = "Anuar Aldongarov and Nikolay N. Barashkov and Irina S.
Irgibaeva",
title = "Calculated spectral properties of perylene orange,
perylene red, and their complex with sodium azide",
journal = j-IJQC,
volume = "107",
number = "13",
pages = "2331--2342",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21312",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:38 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Feb 2007",
}
@Article{Shamsutdinov:2007:IMS,
author = "A. F. Shamsutdinov and T. F. Shamsutdinov and D. V.
Chachkov and A. G. Shamov and G. M. Khrapkovskii",
title = "The influence of molecular structure on the change of
the {Arrhenius} factor of gas-phase elimination of
nitric acid from nitroalkanes",
journal = j-IJQC,
volume = "107",
number = "13",
pages = "2343--2352",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21394",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:38 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 May 2007",
}
@Article{Buzko:2007:IDS,
author = "Vladimir Buzko and Igor Sukhno and Margarita Buzko",
title = "Ab initio and {DFT} study of {La$^{3+}$} hydration",
journal = j-IJQC,
volume = "107",
number = "13",
pages = "2353--2360",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21338",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:38 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Apr 2007",
}
@Article{Sheka:2007:DAO,
author = "Elena F. Sheka",
title = "Donor--acceptor origin of fullerene {C$_{60}$}
dimerization",
journal = j-IJQC,
volume = "107",
number = "13",
pages = "2361--2371",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21420",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:38 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "24 May 2007",
}
@Article{Zagidullina:2007:QCI,
author = "Aygul E. Zagidullina and Ivan V. Vakulin and Olga S.
Vostrikova and Rifkat F. Talipov",
title = "Quantum chemical investigation of donor--acceptor
complexes of trimethylaluminum with {Lewis} bases of
group 15 elements",
journal = j-IJQC,
volume = "107",
number = "13",
pages = "2372--2377",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21329",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:38 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Mar 2007",
}
@Article{Torrens:2007:NCP,
author = "F. Torrens and G. Castellano",
title = "Net charge and polarizability of zeolitic
{Br{\o}nsted} acidic sites",
journal = j-IJQC,
volume = "107",
number = "13",
pages = "2378--2383",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21348",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:38 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Mar 2007",
}
@Article{Yuldasheva:2007:QCE,
author = "Gulnara Yuldasheva and Georgii M. Zhidomirov",
title = "Quantum-chemical examination of interaction of
cytostatic-fluorouracil with deoxyribonucleic acids",
journal = j-IJQC,
volume = "107",
number = "13",
pages = "2384--2388",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21340",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:38 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Mar 2007",
}
@Article{Abarenkov:2007:ESN,
author = "I. V. Abarenkov and I. D. Matyukevich",
title = "Electronic structure of negative oxygen ion in
{ZrO$_2$} crystal",
journal = j-IJQC,
volume = "107",
number = "13",
pages = "2389--2397",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21321",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:38 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Feb 2007",
}
@Article{Balakina:2007:MEO,
author = "Marina Yu. Balakina and Olga D. Fominykh and Federico
Rua and Vicen{\c{c}} Branchadell",
title = "Modeling of epoxy oligomers with nonlinear optical
chromophores in the main chain: molecular dynamics and
quantum chemical study",
journal = j-IJQC,
volume = "107",
number = "13",
pages = "2398--2408",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21356",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:38 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 May 2007",
}
@Article{Dolin:2007:SHD,
author = "S. P. Dolin and I. S. Flyagina and M. V. Tremasova and
T. Yu. Mikhailova and A. B. Gavrilyuk and A. A. Levin",
title = "The study of {H\slash D} isotope-dependent
order--disorder transition in crystalline $ \alpha
$-chromous acid using quantum-chemical modeling",
journal = j-IJQC,
volume = "107",
number = "13",
pages = "2409--2416",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21406",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:38 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Jun 2007",
}
@Article{Solkan:2007:DFT,
author = "V. N. Solkan and G. M. Zhidomirov and V. B. Kazansky",
title = "Density functional theory studies of nitrous oxide
adsorption and decomposition on {Ga-ZSM-5}",
journal = j-IJQC,
volume = "107",
number = "13",
pages = "2417--2425",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21375",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:38 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 May 2007",
}
@Article{Balakina:2007:NCN,
author = "Marina Yu. Balakina and Olga D. Fominykh",
title = "Nonempirical calculations of nonlinear optical
properties of $p$-nitroaniline in acetone: {Comparison}
of supermolecule and semicontinuum approaches",
journal = j-IJQC,
volume = "107",
number = "13",
pages = "2426--2433",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21371",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:38 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 May 2007",
}
@Article{Kusmin:2007:SHG,
author = "Ilya V. Kusmin and Georgy M. Zhidomirov and Vitaly N.
Solkan",
title = "Swift hopping gallium over {[AlO$_4$]$^-$} tetrahedra
in {Ga\slash ZSM-5}: {A DFT} study",
journal = j-IJQC,
volume = "107",
number = "13",
pages = "2434--2441",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21339",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:38 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Mar 2007",
}
@Article{Zverev:2007:SRE,
author = "Vladislav V. Zverev and Valeriy I. Kovalenko and Irina
P. Romanova and Oleg G. Sinyashin",
title = "Structure and relative energies of regioisomers and
valence isomers of {C$_{60}$} adducts. {HF} and {DFT}
study",
journal = j-IJQC,
volume = "107",
number = "13",
pages = "2442--2453",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21373",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:38 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 May 2007",
}
@Article{DYachkov:2007:QCS,
author = "P. N. D'Yachkov and N. V. Kharchevnikova and A. V.
Dmitriev and A. V. Kuznetsov and V. V. Poroikov",
title = "Quantum chemical simulation of cytochrome {P450}
catalyzed aromatic oxidation: {Metabolism}, toxicity,
and biodegradation of benzene derivatives",
journal = j-IJQC,
volume = "107",
number = "13",
pages = "2454--2478",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21416",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:38 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 May 2007",
}
@Article{Subbotina:2007:DSC,
author = "Julia O. Subbotina and Elena V. Sadchikova and Vasiliy
A. Bakulev and Walter M. F. Fabian and Rainer Herges",
title = "{DFT} study of cycloaddition reaction of
isothiocyanates with diazoazoles to
{4-imino-4H-pyrazolo[5,1-d] [1,2,3,5]} thiatriazines",
journal = j-IJQC,
volume = "107",
number = "13",
pages = "2479--2488",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21351",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:38 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 May 2007",
}
@Article{Garifzianova:2007:QCS,
author = "Guzel G. Garifzianova and Roman V. Tsyshevskii and
Alexander G. Shamov and Grigorii M. Khrapkovskii",
title = "A quantum-chemical study of $n$-butane and of butane
cation radical",
journal = j-IJQC,
volume = "107",
number = "13",
pages = "2489--2493",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21405",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:38 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 May 2007",
}
@Article{Slanina:2007:CSR,
author = "Zden{\v{e}}k Slanina and Filip Uhl{\'\i}k and
Shyi-Long Lee and Ludwik Adamowicz and Shigeru Nagase",
title = "Computed structures and relative stabilities of
{Be@C$_{74}$}",
journal = j-IJQC,
volume = "107",
number = "13",
pages = "2494--2498",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21344",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:38 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Apr 2007",
}
@Article{Balashov:2007:AES,
author = "Alexander Balashov and Alexandr Yu Ermilov",
title = "An alternation of the equilibrium structure symmetry
of {Li[C$_n$]$_1$ ($ n = 7 {\rm - -}12$)} for different
$n$ and the correlation with boundary {MO} features of
isolated hydrocarbons {[C$_n$]$_1$}",
journal = j-IJQC,
volume = "107",
number = "13",
pages = "2499--2506",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21372",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:38 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Jul 2007",
}
@Article{Yusha:2007:ESM,
author = "Sergei N. Yusha and Alexander A. Projavkin and Ilia A.
Dementyev and Andrei O. Kozin and Dmitry V. Korolkov",
title = "The electronic structure of molybdenum {(II)} clusters
with chelate ligands",
journal = j-IJQC,
volume = "107",
number = "13",
pages = "2507--2518",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21381",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:38 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 May 2007",
}
@Article{Tchougreeff:2007:DMM,
author = "A. L. Tchougr{\'e}eff",
title = "Deriving a mechanistic model for potential energy
surface of coordination compounds of nontransition
elements",
journal = j-IJQC,
volume = "107",
number = "13",
pages = "2519--2538",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21421",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:38 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 Jun 2007",
}
@Article{Tchougreeff:2007:TPI,
author = "A. L. Tchougr{\'e}eff and A. M. Tokmachev and I.
Mayer",
title = "Towards a possible ab initio molecular mechanics.
{Transferability} of density matrix elements",
journal = j-IJQC,
volume = "107",
number = "13",
pages = "2539--2555",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21454",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:38 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Jul 2007",
}
@Article{Yuryeva:2007:DSP,
author = "Elmira I. Yuryeva",
title = "{$ X_\alpha $-DVM} study of properties of active sites
of hemoglobin upon substitution of {Fe} by other
3d-metal atoms",
journal = j-IJQC,
volume = "107",
number = "13",
pages = "2556--2563",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21418",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:38 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 May 2007",
}
@Article{Anonymous:2007:P,
author = "Anonymous",
title = "Preface",
journal = j-IJQC,
volume = "107",
number = "14",
pages = "2565--2566",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21519",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:38 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Aug 2007",
}
@Article{Anonymous:2007:QXL,
author = "Anonymous",
title = "{QSCP}-{XI}: {List} of participants",
journal = j-IJQC,
volume = "107",
number = "14",
pages = "2567--2574",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21497",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:38 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Aug 2007",
}
@Article{Hoshino:2007:DAE,
author = "Minoru Hoshino and Yasuhiro Tsukamoto and Hiromi
Nakai",
title = "Development of analytic energy gradient method in
nuclear orbital plus molecular orbital theory",
journal = j-IJQC,
volume = "107",
number = "14",
pages = "2575--2585",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21430",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:38 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Jun 2007",
}
@Article{Gal:2007:PWF,
author = "Tam{\'a}s G{\'a}l",
title = "The {$N$}-particle wave function as a homogeneous
functional of the density",
journal = j-IJQC,
volume = "107",
number = "14",
pages = "2586--2594",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21520",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:38 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Aug 2007",
}
@Article{Kaplan:2007:PDT,
author = "I. G. Kaplan",
title = "Problems in {DFT} with the total spin and degenerate
states",
journal = j-IJQC,
volume = "107",
number = "14",
pages = "2595--2603",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21423",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:38 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Jun 2007",
}
@Article{Glushkov:2007:COP,
author = "Vitaly N. Glushkov and Nikitas Gidopoulos",
title = "Constrained optimized potential method and
second-order correlation energy for excited states",
journal = j-IJQC,
volume = "107",
number = "14",
pages = "2604--2615",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21464",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:38 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Jul 2007",
}
@Article{Gusarov:2007:VEE,
author = "S. I. Gusarov and I. A. Goidenko and Yu. Yu. Dmitriev
and L. N. Labzowsky",
title = "Variational estimates for exchange-correlation
interaction obtained within {Super-CI} approach to
{MCSCF} approximation",
journal = j-IJQC,
volume = "107",
number = "14",
pages = "2616--2621",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21431",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:38 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 Jun 2007",
}
@Article{Papp:2007:MBB,
author = "P. Papp and P. Mach and I. Huba{\v{c}} and S. Wilson",
title = "Many-body {Brillouin--Wigner} second-order
perturbation theory: {A} robust and efficient approach
to the multireference correlation problem",
journal = j-IJQC,
volume = "107",
number = "14",
pages = "2622--2631",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21514",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:38 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Aug 2007",
}
@Article{Glushkov:2007:DBS,
author = "V. N. Glushkov and S. Wilson",
title = "Distributed basis sets of s-type {Gaussian} functions
for simple diatomics: {Anharmonic}-model distribution",
journal = j-IJQC,
volume = "107",
number = "14",
pages = "2632--2642",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21428",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:38 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Jun 2007",
}
@Article{Lefebvre:2007:STB,
author = "Roland Lefebvre",
title = "Scattering by a triangular barrier",
journal = j-IJQC,
volume = "107",
number = "14",
pages = "2643--2649",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21360",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:38 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 May 2007",
}
@Article{Palma:2007:FCF,
author = "A. Palma and L. Sandoval and K. Churyumov and V.
Chavushyan and A. Berezhnoy",
title = "{Franck--Condon} factors for molecules observed in
comets",
journal = j-IJQC,
volume = "107",
number = "14",
pages = "2650--2653",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21467",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:38 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Jul 2007",
}
@Article{Sedivcova-Uhlikova:2007:RTP,
author = "Tereza {\v{S}}edivcov{\'a}-Uhl{\'\i}kov{\'a} and Petra
R. Kapr{\'a}lov{\'a}-{\v{Z}}{\v{d}}{\'a}nsk{\'a} and
Vladim{\'\i}r {\v{S}}pirko",
title = "Radiative transition probabilities of {CO$^{2+}$}",
journal = j-IJQC,
volume = "107",
number = "14",
pages = "2654--2664",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:38 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Jul 2007",
}
@Article{Brown:2007:PHI,
author = "Alex Brown",
title = "The photodissociation of hydrogen iodide: {Is} it
adiabatic?",
journal = j-IJQC,
volume = "107",
number = "14",
pages = "2665--2671",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21414",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:38 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 May 2007",
}
@Article{Bacchus-Montabonel:2007:CCT,
author = "M. C. Bacchus-Montabonel and M. {\L}abuda and Y. S.
Tergiman",
title = "Comparison of charge transfer recombination of (3s$^2$
3p) third row {S$^{3+}$} and {P$^{2+}$} ions with {H}",
journal = j-IJQC,
volume = "107",
number = "14",
pages = "2672--2678",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21461",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:38 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 Jul 2007",
}
@Article{Cafiero:2007:NBO,
author = "Mauricio Cafiero and Ludwik Adamowicz",
title = "Non-{Born--Oppenheimer} calculations of the ground
state of {H$_3$}",
journal = j-IJQC,
volume = "107",
number = "14",
pages = "2679--2686",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21412",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:38 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 May 2007",
}
@Article{Palmeiro:2007:NVR,
author = "R. Palmeiro and O. Casta{\~n}o",
title = "New valley ridge inflection point associated to the
bifurcation of a valley on potential energy surfaces",
journal = j-IJQC,
volume = "107",
number = "14",
pages = "2687--2696",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21517",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:38 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 Aug 2007",
}
@Article{Maciel:2007:APE,
author = "Glauciete S. Maciel and Ana Carla P. Bitencourt and
Mirco Ragni and Vincenzo Aquilanti",
title = "Alkyl peroxides: {Effect} of substituent groups on the
torsional mode around the {O\bond{}O} bond",
journal = j-IJQC,
volume = "107",
number = "14",
pages = "2697--2707",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21462",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:38 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Jul 2007",
}
@Article{Sil:2007:ASU,
author = "A. N. Sil and S. Bhattacharyya and P. K. Mukherjee",
title = "Atomic structure under external confinements: {Effect}
of plasma",
journal = j-IJQC,
volume = "107",
number = "14",
pages = "2708--2715",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21408",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:38 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 May 2007",
}
@Article{Maruani:2007:ECR,
author = "Jean Maruani and Christiane Bonnelle",
title = "Electron cross relaxation as a function of single
relaxation contributions in double-core ionization
energies and spin--orbit splitting of atoms from {Ar}
to {Ba}. {I}. 1s$^-$ 2p$^-$ double-core holes",
journal = j-IJQC,
volume = "107",
number = "14",
pages = "2716--2729",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21447",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:38 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Jul 2007",
}
@Article{Kozmutza:2007:SEM,
author = "C. Kozmutza and F. Bartha and L. Udvardi and I.
Varga",
title = "Study of the effect of metal ions on
hydroxyl--containing molecules",
journal = j-IJQC,
volume = "107",
number = "14",
pages = "2730--2740",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21468",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:38 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Jul 2007",
}
@Article{Kryachko:2007:DSB,
author = "Eugene S. Kryachko",
title = "Dicationic states of benzene dimer: {Benzene} dimer
cation and benzene dication parenthood patterns",
journal = j-IJQC,
volume = "107",
number = "14",
pages = "2741--2755",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21432",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:38 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 Jun 2007",
}
@Article{Roncero:2007:EQC,
author = "O. Roncero and R. P{\'e}rez de Tudela and M. P. de
Lara-Castells and R. Prosmiti and G. Delgado-Barrio and
P. Villarreal",
title = "Exact and quantum chemistry-like calculations in
helium doped clusters: {The} {He$_2$Br$_2$ (X)}
example",
journal = j-IJQC,
volume = "107",
number = "14",
pages = "2756--2762",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21380",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:38 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "9 May 2007",
}
@Article{Novakovskaya:2007:DWC,
author = "Yulia V. Novakovskaya",
title = "Dynamics of water clusters upon {UV}-excitation
leading to ionization: {Nonempirical} study",
journal = j-IJQC,
volume = "107",
number = "14",
pages = "2763--2780",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21365",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:38 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 May 2007",
}
@Article{Belyaev:2007:PFI,
author = "A. K. Belyaev and V. K. Ivanov and R. G. Polozkov and
A. S. Tiukanov and A. V. Solovyov and W. Greiner",
title = "Photoabsorption of the fullerene ions {C} and {C}",
journal = j-IJQC,
volume = "107",
number = "14",
pages = "2781--2786",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21435",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:38 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Jul 2007",
}
@Article{Razbirin:2007:OSC,
author = "B. S. Razbirin and A. N. Starukhin and D. K. Nelson
and E. F. Sheka and M. Prato",
title = "Optical spectra and covalent chemistry of
fulleropyrrolidines",
journal = j-IJQC,
volume = "107",
number = "14",
pages = "2787--2802",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21391",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:38 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 May 2007",
}
@Article{Sheka:2007:CSF,
author = "Elena F. Sheka",
title = "Chemical susceptibility of fullerenes in view of
{Hartree--Fock} approach",
journal = j-IJQC,
volume = "107",
number = "14",
pages = "2803--2816",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21358",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:38 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 May 2007",
}
@Article{Houlding:2007:PHR,
author = "S. Houlding and S. Y. Liem and P. L. A. Popelier",
title = "A polarizable high-rank quantum topological
electrostatic potential developed using neural
networks: {Molecular} dynamics simulations on the
hydrogen fluoride dimer",
journal = j-IJQC,
volume = "107",
number = "14",
pages = "2817--2827",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21507",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:38 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Aug 2007",
}
@Article{Dinh:2007:SCE,
author = "P. M. Dinh and F. Fehrer and P.-G. Reinhard and E.
Suraud",
title = "Size and charge effects on the deposition of {Na} on
{Ar} clusters",
journal = j-IJQC,
volume = "107",
number = "14",
pages = "2828--2837",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21466",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:38 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Jul 2007",
}
@Article{Orlenko:2007:UHE,
author = "Elena Orlenko",
title = "The universal {Hamiltonian} of the exchange
interaction for the system of particles with an
arbitrary spin $j$",
journal = j-IJQC,
volume = "107",
number = "14",
pages = "2838--2843",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21363",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:38 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 May 2007",
}
@Article{Grafutin:2007:PPP,
author = "V. I. Grafutin and E. P. Svetlov-Prokop'ev and S. P.
Timoshenkov and V. V. Kalugin and E. I. Artemov",
title = "Possible properties of positron states in physics and
chemistry of a surface and in semiconductor
nanotechnologies",
journal = j-IJQC,
volume = "107",
number = "14",
pages = "2844--2848",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21465",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:38 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Aug 2007",
}
@Article{Nakai:2007:NOP,
author = "Hiromi Nakai",
title = "Nuclear orbital plus molecular orbital theory:
{Simultaneous} determination of nuclear and electronic
wave functions without {Born--Oppenheimer}
approximation",
journal = j-IJQC,
volume = "107",
number = "14",
pages = "2849--2869",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21379",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:38 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 May 2007",
}
@Article{Ragni:2007:OCD,
author = "Mirco Ragni and Ana Carla P. Bitencourt and Vincenzo
Aquilanti",
title = "Orthogonal coordinates for the dynamics of four bodies
and for the representation of potentials of
tetra-atomic molecules",
journal = j-IJQC,
volume = "107",
number = "14",
pages = "2870--2888",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21481",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:38 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Jul 2007",
}
@Article{Cherepkov:2007:NDT,
author = "N. A. Cherepkov and S. K. Semenov",
title = "New developments in the theory of molecular {K}-shell
photoionization",
journal = j-IJQC,
volume = "107",
number = "14",
pages = "2889--2901",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21440",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:38 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 Jun 2007",
}
@Article{deLara-Castells:2007:DHC,
author = "M. P. de Lara-Castells and R. Prosmiti and D.
L{\'o}pez-Dur{\'a}n and G. Delgado-Barrio and P.
Villarreal and F. A. Gianturco and J. Jellinek",
title = "Doped helium clusters analyzed through quantum
chemistry methods",
journal = j-IJQC,
volume = "107",
number = "14",
pages = "2902--2921",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21446",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:38 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Jun 2007",
}
@Article{Kryachko:2007:MGC,
author = "E. S. Kryachko and F. Remacle",
title = "The magic gold cluster {Au$_{20}$}",
journal = j-IJQC,
volume = "107",
number = "14",
pages = "2922--2934",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21504",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:38 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "9 Aug 2007",
}
@Article{Sheka:2007:OEM,
author = "E. F. Sheka",
title = "Odd electrons in molecular chemistry, surface science,
and solid state magnetism",
journal = j-IJQC,
volume = "107",
number = "14",
pages = "2935--2955",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21480",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:38 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "9 Aug 2007",
}
@Article{Zhukovskii:2007:PMQ,
author = "Yuri F. Zhukovskii and Eugene A. Kotomin and Robert A.
Evarestov and Donald E. Ellis",
title = "Periodic models in quantum chemical simulations of {F}
centers in crystalline metal oxides",
journal = j-IJQC,
volume = "107",
number = "14",
pages = "2956--2985",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21483",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:38 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "9 Aug 2007",
}
@Article{Ohrn:2007:I,
author = "N. Y. {\"O}hrn and J. R. Sabin",
title = "Introduction",
journal = j-IJQC,
volume = "107",
number = "15",
pages = "2987--2987",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21527",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:39 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Aug 2007",
}
@Article{Boettger:2007:FPE,
author = "Jonathan C. Boettger",
title = "First principles electronic structure and band gap
pressure coefficient for cadmium-oxide",
journal = j-IJQC,
volume = "107",
number = "15",
pages = "2988--2994",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21350",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:39 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 May 2007",
}
@Article{Zhou:2007:ATE,
author = "Baojing Zhou and Yan Alexander Wang",
title = "An accurate total energy density functional",
journal = j-IJQC,
volume = "107",
number = "15",
pages = "2995--3000",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21471",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:39 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 Jul 2007",
}
@Article{Lexa:2007:SLE,
author = "Katrina W. Lexa and Katherine A. Alser and Amanda M.
Salisburg and Damien J. Ellens and Lorena Hernandez and
Sam J. Bono and Heather C. Michael and Jennifer R.
Derby and Jaime G. Skiba and Steven Feldgus and Karl N.
Kirschner and George C. Shields",
title = "The search for low energy conformational families of
small peptides: {Searching} for active conformations of
small peptides in the absence of a known receptor",
journal = j-IJQC,
volume = "107",
number = "15",
pages = "3001--3012",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21449",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:39 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Jul 2007",
}
@Article{Squire:2007:ABB,
author = "Richard H. Squire and Norman H. March",
title = "Aspects of {BCS} to {BEC ``Crossover''} as illustrated
by fulleride superconductivity",
journal = j-IJQC,
volume = "107",
number = "15",
pages = "3013--3027",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21445",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:39 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Aug 2007",
}
@Article{Mitin:2007:IBS,
author = "Alexander V. Mitin and Kenneth M. {Merz, Jr.}",
title = "An improved {6-31G} basis set for atoms {Ga} through
{Kr}",
journal = j-IJQC,
volume = "107",
number = "15",
pages = "3028--3038",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21457",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:39 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
note = "See erratum \cite{Mitin:2009:EIB}.",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Jul 2007",
}
@Article{Pena:2007:ESS,
author = "J. J. Pe{\~n}a and G. Ovando and J. Morales and J.
Garc{\'\i}a-Ravelo and C. Pacheco-Garc{\'\i}a",
title = "Exactly solvable {Schr{\"o}dinger} equations with a
position-dependent mass: {Null} potential",
journal = j-IJQC,
volume = "107",
number = "15",
pages = "3039--3045",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21526",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:39 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Aug 2007",
}
@Article{Politzer:2007:HBH,
author = "Peter Politzer and Jane S. Murray and Pat Lane",
title = "$ \sigma $-Hole bonding and hydrogen bonding:
{Competitive} interactions",
journal = j-IJQC,
volume = "107",
number = "15",
pages = "3046--3052",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21419",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:39 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 May 2007",
}
@Article{Pacheco-Sanchez:2007:LZT,
author = "J. H. Pacheco-S{\'a}nchez and S. Castillo and H.
Luna-Garc{\'\i}a and O. Novaro",
title = "{Landau--Zener theory} for avoided crossings applied
to the gallium--silane reactions",
journal = j-IJQC,
volume = "107",
number = "15",
pages = "3053--3060",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21487",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:39 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Aug 2007",
}
@Article{Albert:2007:SSE,
author = "Victor V. Albert and John R. Sabin and Frank E.
Harris",
title = "Simulated structure and energetics of endohedral
complexes of noble gas atoms in buckminsterfullerene",
journal = j-IJQC,
volume = "107",
number = "15",
pages = "3061--3066",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21476",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:39 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 Jul 2007",
}
@Article{Kawamura:2007:EEC,
author = "Minaru Kawamura and Takuji Morimoto and Yoshiyuki Mori
and Ryuichi Sawae and Kenichi Takarabe and Yoshinori
Manmoto and Toshio Sakata",
title = "Effective error correction method for quantum
information processing",
journal = j-IJQC,
volume = "107",
number = "15",
pages = "3067--3070",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21450",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:39 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Aug 2007",
}
@Article{Jayasekera:2007:LVE,
author = "Thushari Jayasekera and J. W. Mintmire",
title = "Lattice vacancy effects on electron transport in
multiterminal graphene nanodevices",
journal = j-IJQC,
volume = "107",
number = "15",
pages = "3071--3076",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21437",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:39 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 Jul 2007",
}
@Article{Mintz:2007:TCC,
author = "Benjamin Mintz and Sage Driskell and Amy Shah and
Angela K. Wilson",
title = "Truncation of the correlation consistent basis sets:
{Application} to extended systems",
journal = j-IJQC,
volume = "107",
number = "15",
pages = "3077--3088",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21493",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:39 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Aug 2007",
}
@Article{Onishi:2007:CMP,
author = "Taku Onishi",
title = "The changes of magnetic properties of the
perovskite-type titanium oxides by the structural
distortions: {In} the case of {LaTiO$_3$} and
{YTiO$_3$}",
journal = j-IJQC,
volume = "107",
number = "15",
pages = "3089--3093",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21444",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:39 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Jun 2007",
}
@Article{Kitagawa:2007:GOM,
author = "Yasutaka Kitagawa and Toru Saito and Masahide Ito and
Yasuyuki Nakanishi and Mitsuo Shoji and Kenichi Koizumi
and Shusuke Yamanaka and Takashi Kawakami and Mitsutaka
Okumura and Kizashi Yamaguchi",
title = "Geometry optimization method based on approximate spin
projection and its application to {F$_2$}, {CH$_2$},
{CH$_2$O$ \cdot $O}, and active site of urease",
journal = j-IJQC,
volume = "107",
number = "15",
pages = "3094--3102",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21456",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:39 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Aug 2007",
}
@Article{Takano:2007:HDF,
author = "Yu Takano and Kizashi Yamaguchi",
title = "Hybrid density functional study of ligand coordination
effects on the magnetic couplings and the dioxygen
binding of the models of hemocyanin",
journal = j-IJQC,
volume = "107",
number = "15",
pages = "3103--3119",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21479",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:39 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Aug 2007",
}
@Article{Jayasekera:2007:FPP,
author = "T. Jayasekera and M. S. Monigold and S. L. Elizondo
and J. W. Mintmire",
title = "First-principles properties of organic polymer
photovoltaic materials",
journal = j-IJQC,
volume = "107",
number = "15",
pages = "3120--3125",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21443",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:39 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 Jul 2007",
}
@Article{Zheng:2007:PES,
author = "Xuehe Zheng and Ngan M. Ly and Alexei A.
Stuchebrukhov",
title = "Photoactivated excited states of {DNA} repair
photolyase: {Dynamical} and semiempircal
identification",
journal = j-IJQC,
volume = "107",
number = "15",
pages = "3126--3131",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21516",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:39 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Aug 2007",
}
@Article{Ikeda:2007:SEI,
author = "Atsushi Ikeda and Daisuke Yokogawa and Hirofumi Sato
and Shigeyoshi Sakaki",
title = "Solvation effect on the interaction between sodium and
chloride ions in aqueous solution: {An} analysis based
on the new resonance theory",
journal = j-IJQC,
volume = "107",
number = "15",
pages = "3132--3136",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21473",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:39 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 Jul 2007",
}
@Article{Larin:2007:IQC,
author = "A. V. Larin and D. N. Trubnikov and D. P.
Vercauteren",
title = "Ab initio {QM} calculation of the electric field
convergence versus atomic basis sets in periodic models
of proton-substituted zeolites",
journal = j-IJQC,
volume = "107",
number = "15",
pages = "3137--3150",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21434",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:39 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Jun 2007",
}
@Article{Malinovskaya:2007:CPC,
author = "Svetlana Malinovskaya",
title = "Chirped pulse control methods for imaging of
biological structure and dynamics",
journal = j-IJQC,
volume = "107",
number = "15",
pages = "3151--3158",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21513",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:39 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Aug 2007",
}
@Article{Heslar:2007:HOH,
author = "John Heslar and Juan Carrera and Dmitry Telnov and
Shih-I Chu",
title = "High-order harmonic generation of heteronuclear
diatomic molecules in intense ultrashort laser fields:
{An} all-electron {TDDFT} study",
journal = j-IJQC,
volume = "107",
number = "15",
pages = "3159--3168",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21491",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:39 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Aug 2007",
}
@Article{Matsumoto:2007:TDW,
author = "D. Matsumoto and K. Hayashi and T. Ida and M. Mizuno
and K. Endo and K. Nishikawa",
title = "Two-dimensional wavepacket dynamics with quantum
hydrodynamics",
journal = j-IJQC,
volume = "107",
number = "15",
pages = "3169--3177",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21470",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:39 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Jul 2007",
}
@Article{Yamanaka:2007:DFS,
author = "Shusuke Yamanaka and Takeshi Ukai and Kazuto Nakata
and Ryo Takeda and Mitsuo Shoji and Takashi Kawakami
and Toshikazu Takada and Kizashi Yamaguchi",
title = "Density functional study of manganese dimer",
journal = j-IJQC,
volume = "107",
number = "15",
pages = "3178--3190",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21441",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:39 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Jun 2007",
}
@Article{Brozell:2007:SOI,
author = "Scott R. Brozell and Ron Shepard and Zhiyong Zhang",
title = "Spin--orbit interaction with nonlinear wave
functions",
journal = j-IJQC,
volume = "107",
number = "15",
pages = "3191--3202",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21496",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:39 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Aug 2007",
}
@Article{Shepard:2007:NWF,
author = "Ron Shepard and Michael Minkoff and Scott R. Brozell",
title = "Nonlinear wave function expansions: {A} progress
report",
journal = j-IJQC,
volume = "107",
number = "15",
pages = "3203--3218",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21503",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:39 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Aug 2007",
}
@Article{Takeda:2007:SOR,
author = "Ryo Takeda and Shusuke Yamanaka and Kizashi
Yamaguchi",
title = "Spin-optimized resonating {Hartree--Fock}
configuration interaction",
journal = j-IJQC,
volume = "107",
number = "15",
pages = "3219--3227",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21495",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:39 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Aug 2007",
}
@Article{Sterling:2007:CIE,
author = "Mark R. Sterling and O. Dolgounitcheva and V. G.
Zakrzewski and Yu. Dahnovsky and J. V. Ortiz",
title = "Correlated, ab initio electron propagators in the
study of molecular wires: {Application} to a single
molecular bridge placed between two model leads",
journal = j-IJQC,
volume = "107",
number = "15",
pages = "3228--3235",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21502",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:39 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Aug 2007",
}
@Article{Matveev:2007:LRF,
author = "Alexei V. Matveev and Vladimir A. Nasluzov and Notker
R{\"o}sch",
title = "Linear response formalism for the
{Douglas--Kroll--Hess} approach to the
{Dirac--Kohn--Sham} problem: {First}- and second-order
nuclear displacement derivatives of the energy",
journal = j-IJQC,
volume = "107",
number = "15",
pages = "3236--3249",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21501",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:39 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Aug 2007",
}
@Article{Shoji:2007:TCB,
author = "Mitsuo Shoji and Hiroshi Isobe and Yu Takano and
Yasutaka Kitagawa and Shusuke Yamanaka and Mitsutaka
Okumura and Kizashi Yamaguchi",
title = "Theory of chemical bonds in metalloenzymes. {IX}.
{Theoretical} study on the active site of the
ribonucleotide reductase and the related species",
journal = j-IJQC,
volume = "107",
number = "15",
pages = "3250--3265",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21469",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:39 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Aug 2007",
}
@Article{March:2007:IDD,
author = "N. H. March",
title = "The idempotent {Dirac} density matrix as a functional
of the diagonal ground-state electron density obtained
from diffraction experiments",
journal = j-IJQC,
volume = "107",
number = "15",
pages = "3266--3271",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21368",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:39 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Aug 2007",
}
@Article{Chun:2007:PBT,
author = "Paul W. Chun",
title = "The {Planck--Benzinger} thermal work function:
{Determining} the thermal set point in interacting
biological systems",
journal = j-IJQC,
volume = "107",
number = "15",
pages = "3272--3279",
month = "????",
year = "2007",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21436",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 11:13:39 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Aug 2007",
}
@Article{Kadantsev:2008:ACB,
author = "Eugene S. Kadantsev and Hartmut L. Schmider",
title = "Analysis of chemical bonding in electronic excited
states using parity function",
journal = j-IJQC,
volume = "108",
number = "1",
pages = "1--14",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21407;
https://doi.org/10.1002/qua.21448",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:19 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Jun 2007",
}
@Article{Mondal:2008:DIP,
author = "Chandan Kumar Mondal",
title = "Dipole induced photodetachment dynamics of halide
anions",
journal = j-IJQC,
volume = "108",
number = "1",
pages = "15--24",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21367;
https://doi.org/10.1002/qua.21448",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:19 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 May 2007",
}
@Article{Ema:2008:AFM,
author = "I. Ema and R. L{\'o}pez and J. J. Fern{\'a}ndez and G.
Ram{\'\i}rez and J. F. Rico",
title = "Auxiliary functions for molecular integrals with
{Slater}-type orbitals. {II}. {Gauss} transform
methods",
journal = j-IJQC,
volume = "108",
number = "1",
pages = "25--39",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21409;
https://doi.org/10.1002/qua.21448",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:19 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Aug 2007",
}
@Article{Marrouni:2008:TSI,
author = "Karim El Marrouni and Hakima Abou-Rachid and Serge
Kaliaguine",
title = "Theoretical study of ignition reactions of linear
symmetrical monoethers as potential diesel fuel
additives: {DFT} calculations",
journal = j-IJQC,
volume = "108",
number = "1",
pages = "40--50",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21433;
https://doi.org/10.1002/qua.21448",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:19 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Aug 2007",
}
@Article{Kirkpatrick:2008:AMC,
author = "James Kirkpatrick",
title = "An approximate method for calculating transfer
integrals based on the {ZINDO Hamiltonian}",
journal = j-IJQC,
volume = "108",
number = "1",
pages = "51--56",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21378;
https://doi.org/10.1002/qua.21448",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:19 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "9 May 2007",
}
@Article{Xia:2008:DFS,
author = "Fei Xia and Hujun Xie and Zexing Cao",
title = "Density functional study of protonation of
deoxynucleosides: {Electrophilic} active sites and
proton affinities",
journal = j-IJQC,
volume = "108",
number = "1",
pages = "57--65",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21389;
https://doi.org/10.1002/qua.21448",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:19 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 May 2007",
}
@Article{Fan:2008:PED,
author = "Jian-Fen Fan and Li-Fen Wu and Fu-Ming Tao",
title = "Poor enantioselectivity of the direct aldol reaction
catalyzed by {(S, S)}-proline dipeptide: {A} density
functional study",
journal = j-IJQC,
volume = "108",
number = "1",
pages = "66--74",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21374;
https://doi.org/10.1002/qua.21448",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:19 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 May 2007",
}
@Article{Lu:2008:TSMa,
author = "Xiu Hui Lu and Yue Hua Xu and Ping Ping Xiang and Xin
Che",
title = "Theoretical studies of mechanism of cycloaddition
reaction between germylidene and formaldehyde",
journal = j-IJQC,
volume = "108",
number = "1",
pages = "75--83",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21390;
https://doi.org/10.1002/qua.21448",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:19 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 Jul 2007",
}
@Article{Liao:2008:CSF,
author = "Hsin-Yi Liao",
title = "Computational study of the fluorination effect on
nitrogen--boron bond",
journal = j-IJQC,
volume = "108",
number = "1",
pages = "84--89",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21370;
https://doi.org/10.1002/qua.21448",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:19 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 May 2007",
}
@Article{Wang:2008:TIC,
author = "Yan-Hua Wang and Yun-Xiang Lu and Jian-Wei Zou and
Qing-Sen Yu",
title = "Theoretical investigation on charge-assisted halogen
bonding interactions in the complexes of bromocarbons
with some anions",
journal = j-IJQC,
volume = "108",
number = "1",
pages = "90--99",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21369;
https://doi.org/10.1002/qua.21448",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:19 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 May 2007",
}
@Article{Ma:2008:AMO,
author = "Dongxia Ma and Danny L. Yeager",
title = "Approximate {MCSCF} optimization for
multiconfigurational spin-tensor electron propagator
method {(MCSTEP)}: {The} vertical ionization potentials
of {CO}, {HCN}, {HNC}, {H$_2$CO}, and {O$_3$}",
journal = j-IJQC,
volume = "108",
number = "1",
pages = "100--111",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21427;
https://doi.org/10.1002/qua.21448",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:19 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Aug 2007",
}
@Article{Hofto:2008:MIT,
author = "Laura R. Hofto and Karina {Van Sickle} and Mauricio
Cafiero",
title = "Modeling intercalation through the sandwich-type
interactions between benzene and 14 polyaromatic
molecules: {DFT} and ab initio results",
journal = j-IJQC,
volume = "108",
number = "1",
pages = "112--118",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21426;
https://doi.org/10.1002/qua.21448",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:19 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 Jul 2007",
}
@Article{Kaur:2008:IIH,
author = "Damanjit Kaur and Ruchi Kohli",
title = "Intra and intermolecular hydrogen bonding in
formohydroxamic acid",
journal = j-IJQC,
volume = "108",
number = "1",
pages = "119--134",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21424;
https://doi.org/10.1002/qua.21448",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:19 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Aug 2007",
}
@Article{Maiti:2008:TET,
author = "Santanu K. Maiti",
title = "Tuning of electron transport through molecular bridge
systems: {A} study of shot noise",
journal = j-IJQC,
volume = "108",
number = "1",
pages = "135--141",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21393;
https://doi.org/10.1002/qua.21448",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:19 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
note = "See erratum \cite{Maiti:2008:ETE}.",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 Jul 2007",
}
@Article{Li:2008:TMA,
author = "Qiang-Gen Li and Chao Deng and Yi Ren and Ning-Bew
Wong and San-Yan Chu and Xin Wang",
title = "Tautomerism of monochalcogenosilanoic acids
{CH$_3$Si(O)XH (X $=$ S, Se, Te)} in the gas phase and
in the polar and aprotic solution: {An} ab initio
computational investigation",
journal = j-IJQC,
volume = "108",
number = "1",
pages = "142--150",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21404;
https://doi.org/10.1002/qua.21448",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:19 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 May 2007",
}
@Article{Li:2008:SPB,
author = "Rui-Yan Li and Bing-Qiang Wang and Zhi-Ru Li and Di Wu
and Ying Li",
title = "Structures and properties of $ \pi $ {Br}-bond in
complexes {C$_2$H$_{4 - n}$F$_n$BrF $ (n = 0 {\rm -
-}2)$}",
journal = j-IJQC,
volume = "108",
number = "1",
pages = "151--160",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21455",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:19 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Aug 2007",
}
@Article{Peplowski:2008:CDS,
author = "Lukasz Peplowski and Karina Kubiak and Slawomir Zelek
and Wieslaw Nowak",
title = "A comparative {DFT} study of substrates and products
of industrial enzyme nitrile hydratase",
journal = j-IJQC,
volume = "108",
number = "1",
pages = "161--179",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21357;
https://doi.org/10.1002/qua.21448",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:19 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 May 2007",
}
@Article{Bautista:2008:HFF,
author = "Eddy J. Bautista and Jorge M. Seminario",
title = "Harmonic force field for glycine oligopeptides",
journal = j-IJQC,
volume = "108",
number = "1",
pages = "180--188",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21413;
https://doi.org/10.1002/qua.21448",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:19 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Aug 2007",
}
@Article{Mborong:2008:POD,
author = "V. B. Mborong and A. M. Dikand{\'e}",
title = "Polarons in one-dimensional molecular chains with
intermolecular and intramolecular vibrations",
journal = j-IJQC,
volume = "108",
number = "1",
pages = "189--197",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21439;
https://doi.org/10.1002/qua.21448",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:19 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Jun 2007",
}
@Article{Kryachko:2008:BRB,
author = "Eugene S. Kryachko",
title = "Book Review: {{\booktitle{Intermolecular Interactions:
Physical Picture, Computational Methods and Model
Potentials}}. By Ilya G. Kaplan, John Wiley \& Sons,
Ltd, Chichester, England, 2006. ISBN-13:
978-0-470-86332-9}",
journal = j-IJQC,
volume = "108",
number = "1",
pages = "198--201",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21417;
https://doi.org/10.1002/qua.21448",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:19 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
note = "See \cite{Kaplan:2006:IIP}.",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Aug 2007",
}
@Article{Guseinov:2008:ECA,
author = "I. I. Guseinov and B. A. Mamedov",
title = "Erratum: {On the calculation of arbitrary
multielectron molecular integrals over Slater-type
orbitals using recurrence relations for overlap
integrals. III. Auxiliary functions $ Q^q_{nn'} $ and $
G^q_{-nn'} $}",
journal = j-IJQC,
volume = "108",
number = "1",
pages = "202--202",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21508",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:19 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
note = "See \cite{Guseinov:2002:CAMa}.",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Aug 2007",
}
@Article{Guo:2008:RSD,
author = "Guanlun Guo and Fang Wang and Hui Sun and Dongju
Zhang",
title = "Reactivity of silicon-doped carbon nanotubes toward
small gaseous molecules in the atmosphere",
journal = j-IJQC,
volume = "108",
number = "2",
pages = "203--209",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21460",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:19 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Aug 2007",
}
@Article{Grinberg:2008:ITL,
author = "Horacio Grinberg",
title = "Interaction of a two-level cyclic {XY} $n$-spin model
with a two-mode cavity field in off-resonant states",
journal = j-IJQC,
volume = "108",
number = "2",
pages = "210--218",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21472",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:19 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 Aug 2007",
}
@Article{Pakiari:2008:CSR,
author = "A. H. Pakiari and S. M. Azami",
title = "Coherent superposition of resonance wave function in
terms of weighted orthogonalized natural localized
configurations",
journal = j-IJQC,
volume = "108",
number = "2",
pages = "219--228",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21492",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:19 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Sep 2007",
}
@Article{Guadarrama:2008:PDH,
author = "Patricia Guadarrama and Delia Soto-Castro and
Jes{\'u}s Rodr{\'\i}guez-Otero",
title = "Performance of {DFT} hybrid functionals in the
theoretical treatment of {H-bonds}: {Analysis}
term-by-term",
journal = j-IJQC,
volume = "108",
number = "2",
pages = "229--237",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21442;
https://doi.org/10.1002/qua.21448",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:19 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Aug 2007",
}
@Article{Chou:2008:RDE,
author = "Chia-Chun Chou and Robert E. Wyatt",
title = "{Riccati} differential equation for quantum mechanical
bound states: {Comparison} of numerical integrators",
journal = j-IJQC,
volume = "108",
number = "2",
pages = "238--248",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21478",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:19 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 Aug 2007",
}
@Article{Romanowski:2008:NCOa,
author = "Zbigniew Romanowski",
title = "Numerical calculation of overlap and kinetic integrals
in prolate spheroidal coordinates",
journal = j-IJQC,
volume = "108",
number = "2",
pages = "249--256",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21485",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:19 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Sep 2007",
}
@Article{Collado:2008:CPL,
author = "J. R. Alvarez Collado",
title = "Calculation of the paramagnetism of large carbon
nanotubes, using a parameter-independent molecular
orbital model",
journal = j-IJQC,
volume = "108",
number = "2",
pages = "257--264",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21500",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:19 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Aug 2007",
}
@Article{Jia:2008:NMA,
author = "Zhao-Kun Jia and Shu-Fang Zhang and Zheng-Yu Zhou and
An-Guo Zhang and Rui-Yan Hou",
title = "A new method of accurate p {K$_b$} determinations for
some organic amines",
journal = j-IJQC,
volume = "108",
number = "2",
pages = "265--271",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21499",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:19 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Sep 2007",
}
@Article{Bartashevich:2008:CMP,
author = "Igor Bartashevich",
title = "The connected-moments polynomial approach for
{Hamiltonian} eigenvalues calculation and its
application to the one-particle systems",
journal = j-IJQC,
volume = "108",
number = "2",
pages = "272--278",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21498",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:19 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Aug 2007",
}
@Article{Jalbout:2008:HCO,
author = "Abraham F. Jalbout and Flavio F. Contreras-Torres and
L. Adamowicz",
title = "The hydroxyacetone {(CH$_3$COCH$_2$ (OH))} torsional
potential and isomerization: {A} theoretical study",
journal = j-IJQC,
volume = "108",
number = "2",
pages = "279--288",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21415;
https://doi.org/10.1002/qua.21448",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:19 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Sep 2007",
}
@Article{Niu:2008:PPL,
author = "Ying-Yu Niu and Rong Wang and Qian-Zhen Su and Shu-Lin
Cong",
title = "The photoassociation and photodissociation in
laser-assisted collision reaction {H} + {Cl$^+$}",
journal = j-IJQC,
volume = "108",
number = "2",
pages = "289--295",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21429;
https://doi.org/10.1002/qua.21448",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:19 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Aug 2007",
}
@Article{Xu:2008:QCS,
author = "Yu Xu and Qian Shu Li",
title = "A quantum chemistry study on boron nitrides
{(BNN)$_{2n}$} and {(BNN)$_{2n}$}$^{2+}$ $ (n = 3 {\rm
- -}8)$",
journal = j-IJQC,
volume = "108",
number = "2",
pages = "296--306",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21484",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:19 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Aug 2007",
}
@Article{Zope:2008:CSU,
author = "Rajendra R. Zope and Tunna Baruah and Mark R. Pederson
and B. I. Dunlap",
title = "Comparative study of unscreened and screened molecular
static linear polarizability in the {Hartree--Fock},
hybrid-density functional, and density functional
models",
journal = j-IJQC,
volume = "108",
number = "2",
pages = "307--317",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21458",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:19 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 Aug 2007",
}
@Article{Ciric-Marjanovic:2008:TSO,
author = "Gordana {\'C}iri{\'c}-Marjanovi{\'c} and Miroslava
Trchov{\'a} and Jaroslav Stejskal",
title = "Theoretical study of the oxidative polymerization of
aniline with peroxydisulfate: {Tetramer} formation",
journal = j-IJQC,
volume = "108",
number = "2",
pages = "318--333",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21506",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:19 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Sep 2007",
}
@Article{Lu:2008:TSP,
author = "Xi Lu and Huayang Wang and Zhengting Cai and Dacheng
Feng",
title = "Theoretical study on the partial potential energy
surface and formation mechanism of the reactive
resonance state of {HO $+$ CH$_4$ $ \rightarrow $
H$_2$O $+$ CH$_3$} system",
journal = j-IJQC,
volume = "108",
number = "2",
pages = "334--338",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21505",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:19 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Sep 2007",
}
@Article{Freeman:2008:CAC,
author = "Fillmore Freeman and Jung H. Hwang and Eun Hae Junge
and Prem Dinesh Parmar and Zhongwei Renz and James
Trinh",
title = "Conformational analysis of cycloheptane,
oxacycloheptane, 1,2-dioxacycloheptane,
1,3-dioxacycloheptane, and 1,4-dioxacycloheptane",
journal = j-IJQC,
volume = "108",
number = "2",
pages = "339--350",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21486",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:19 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Aug 2007",
}
@Article{Cohen:2008:DDP,
author = "S. Cohen and S. I. Themelis and K. D. Sen",
title = "Dynamic dipole polarizabilities of the ground and
excited states of confined hydrogen atom computed by
means of a mapped {Fourier} grid method",
journal = j-IJQC,
volume = "108",
number = "2",
pages = "351--361",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21459",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:19 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Aug 2007",
}
@Article{Meng:2008:DFC,
author = "Qingxi Meng and Fen Wang and Ming Li",
title = "Density functional computations of alkynylation of
ethanimine catalyzed by chiral {zinc(II)-complexes}",
journal = j-IJQC,
volume = "108",
number = "2",
pages = "362--369",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21477",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:19 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Aug 2007",
}
@Article{Zhu:2008:FPM,
author = "Jiang-Bo Zhu and Guo-Liang Dai and Ming-Hua Qiao and
Kang-Nian Fan",
title = "First principle {MD} study on the structural and
electronic properties of liquid and amorphous
{NI$_{81}$B$_{19}$} and {NI$_{80}$P$_{20}$} alloy",
journal = j-IJQC,
volume = "108",
number = "2",
pages = "370--377",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21488",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:19 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Aug 2007",
}
@Article{Gheisari:2008:NFR,
author = "R. Gheisari and A. Avazpour",
title = "Nuclear fusion rate for {dd$ \mu $} muonic molecule",
journal = j-IJQC,
volume = "108",
number = "2",
pages = "378--382",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21530",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:19 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Sep 2007",
}
@Article{Jimenez-Fabian:2008:AIA,
author = "Isaac Jimenez-Fabian and Abraham F. Jalbout and Effat
Moshfeghi and Heidar Raissi",
title = "$ \beta $-Aminoacrolein: {An} ab initio, {AIM} and
{NBO} study",
journal = j-IJQC,
volume = "108",
number = "2",
pages = "383--390",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21392;
https://doi.org/10.1002/qua.21448",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:19 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
note = "See erratum \cite{Jimenez-Fabian:2008:EAI}.",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Sep 2007",
}
@Article{Pasha:2008:QSA,
author = "Farhan A. Pasha and Hwan W. Chung and Soon B. Kang and
Seung J. Cho",
title = "{3D}-quantitative structure activity analysis and
quantum chemical analysis of pyrido-di-indoles",
journal = j-IJQC,
volume = "108",
number = "2",
pages = "391--400",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21474",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:19 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 Aug 2007",
}
@Article{DaSilva:2008:IRP,
author = "Valdilei Jos{\'e} {Da Silva} and Luiz Ant{\^o}nio S.
Costa and H{\'e}lio F. {Dos Santos}",
title = "Ab initio reaction path for cisplatin interaction with
{L}-cysteine and {L}-methionine",
journal = j-IJQC,
volume = "108",
number = "2",
pages = "401--414",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21494",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:19 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Aug 2007",
}
@Article{Pakiari:2008:DDD,
author = "A. H. Pakiari and S. Fakhraee and S. M. Azami",
title = "Decomposition of deformation density into orbital
components",
journal = j-IJQC,
volume = "108",
number = "3",
pages = "415--422",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21453",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:19 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Sep 2007",
}
@Article{Achour:2008:TSH,
author = "M. Nait Achour and M. R. Belmecheri and G. Berthier
and R. Savinelli",
title = "Theoretical study of hydrogen-bonded complexes of
benzene with hydrides of astrochemical interest",
journal = j-IJQC,
volume = "108",
number = "3",
pages = "423--429",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21534",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:19 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 Oct 2007",
}
@Article{Wang:2008:ITC,
author = "Yi-Lei Wang and Guo-Shi Wu",
title = "Improving the {TDDFT} calculation of low-lying excited
states for polycyclic aromatic hydrocarbons using the
{Tamm--Dancoff} approximation",
journal = j-IJQC,
volume = "108",
number = "3",
pages = "430--439",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21510",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:19 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Oct 2007",
}
@Article{Darafsheh:2008:SGN,
author = "Mohammad Reza Darafsheh and Ali Reza Ashrafi and Arash
Darafsheh",
title = "The symmetry group of nonrigid tetramethylsilane",
journal = j-IJQC,
volume = "108",
number = "3",
pages = "440--446",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21509",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:19 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
note = "See erratum \cite{Darafsheh:2008:ESG}.",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Oct 2007",
}
@Article{Bhattacharyya:2008:SSP,
author = "I. Bhattacharyya and N. C. Bera and A. K. Das",
title = "Stability, structural properties, and dissociation
pathways of silylidyne-amines {RSiN} and
silylidyne-phosphanes {RSiP (R = F, Cl)}",
journal = j-IJQC,
volume = "108",
number = "3",
pages = "447--455",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21528",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:19 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Oct 2007",
}
@Article{Korek:2008:TES,
author = "M. Korek and A. Hamdan",
title = "Theoretical electronic structure of the molecule
{ScBr}",
journal = j-IJQC,
volume = "108",
number = "3",
pages = "456--461",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21524",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:19 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Oct 2007",
}
@Article{Roohi:2008:CNN,
author = "H. Roohi and Y. Gholipour",
title = "Characterization of the {NH\dottedbond{}ON} and
{NH\dottedbond{}NOH}-bonds in nitrosamine dimers",
journal = j-IJQC,
volume = "108",
number = "3",
pages = "462--471",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21512",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:19 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Oct 2007",
}
@Article{Ishimoto:2008:AOE,
author = "Takayoshi Ishimoto and Masanori Tachikawa and Umpei
Nagashima",
title = "Analytical optimization of exponent values in protonic
and deuteronic {Gaussian}-type functions by elimination
of translational and rotational motions from
multi-component molecular orbital scheme",
journal = j-IJQC,
volume = "108",
number = "3",
pages = "472--481",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21540",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:19 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Oct 2007",
}
@Article{Liu:2008:KDP,
author = "Min-Hsien Liu and Sou-Ro Cheng and Ken-Fa Cheng and
Cheng Chen",
title = "Kinetics of decomposition pathways of an energetic
{GZT} molecule",
journal = j-IJQC,
volume = "108",
number = "3",
pages = "482--486",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21523",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:19 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Sep 2007",
}
@Article{Romanowski:2008:NCOb,
author = "Zbigniew Romanowski",
title = "Numerical calculation of overlap and kinetic integrals
in prolate spheroidal coordinates. {II}",
journal = j-IJQC,
volume = "108",
number = "3",
pages = "487--492",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21515",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:19 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Oct 2007",
}
@Article{Vrbik:2008:MCC,
author = "Jan Vrbik",
title = "{Monte Carlo} computation of ground-state energy
derivatives",
journal = j-IJQC,
volume = "108",
number = "3",
pages = "493--502",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21536",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:19 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Oct 2007",
}
@Article{Yang:2008:KIL,
author = "Yujun Yang and Heping Zhang",
title = "{Kirchhoff} index of linear hexagonal chains",
journal = j-IJQC,
volume = "108",
number = "3",
pages = "503--512",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21537",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:19 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Oct 2007",
}
@Article{Moreira:2008:CST,
author = "Rafael Y. O. Moreira and Davi S. B. Brasil and
Cl{\'a}udio N. Alves and Giselle M. S. P. Guilhon and
Lourivaldo S. Santos and Mara S. P. Arruda and Adolfo
H. M{\"u}ller and Patr{\'\i}cia S. Barbosa and Alcicley
S. Abreu and Edilene O. Silva and Victor M. Rumjanek
and Jaime {Souza, Jr.} and Alb{\'e}rico B. F. da Silva
and Regina H. de A. Santos",
title = "Crystal structure and theoretical calculations of
{Julocrotine}, a natural product with antileishmanial
activity",
journal = j-IJQC,
volume = "108",
number = "3",
pages = "513--520",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21355;
https://doi.org/10.1002/qua.21448",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:19 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Oct 2007",
}
@Article{Jian:2008:CCE,
author = "Fang-Fang Jian and Pu-Su Zhao and Yu-Feng Li and Xian
Wang and Qing Yu",
title = "A combined computational and experimental approach for
investigating a hydrogen-bonded supermolecular compound
comprising benzimidazole and malonic acid",
journal = j-IJQC,
volume = "108",
number = "3",
pages = "521--531",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21511",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:19 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Sep 2007",
}
@Article{Jalbout:2008:ASE,
author = "Abraham F. Jalbout",
title = "Ammoniated solvation of excess electrons on molecular
surfaces",
journal = j-IJQC,
volume = "108",
number = "3",
pages = "532--537",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21451",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:19 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Sep 2007",
}
@Article{Rennig:2008:IAA,
author = "Amanda Rennig and Annette Slutter and Lorena Tribe",
title = "Interactions of aminomethylphosphonic acid and
sarcosine with montmorillonite interlayer surfaces",
journal = j-IJQC,
volume = "108",
number = "3",
pages = "538--543",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21525",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:19 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Oct 2007",
}
@Article{Mohri:2008:MOE,
author = "Fumihito Mohri and Alexander A. Granovsky",
title = "A molecular orbital explanation for the {B N} bond
shortening in {H$_3$BNH$_3$} on going from the gaseous
to the solid state",
journal = j-IJQC,
volume = "108",
number = "3",
pages = "544--557",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21538",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:19 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Sep 2007",
}
@Article{Li:2008:EMG,
author = "Qingzhong Li and Xiulin An and Feng Luan and Wenzou Li
and Baoan Gong and Jianbo Cheng and Jiazhong Sun",
title = "The effect of methyl group on the cooperativity
between three types of hydrogen bond:
{OH\dottedbond{}O}, {CH\dottedbond{}O}, and
{OH\dottedbond{}$ \pi $}",
journal = j-IJQC,
volume = "108",
number = "3",
pages = "558--566",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21531",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:19 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Oct 2007",
}
@Article{Jalbout:2008:SEE,
author = "Abraham F. Jalbout and Flavio Contreras-Torres and R.
{Del Castillo}",
title = "Solvation of excess electrons trapped in charge
pockets on hydrated molecular surfaces",
journal = j-IJQC,
volume = "108",
number = "3",
pages = "567--575",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21377;
https://doi.org/10.1002/qua.21448",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:19 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Sep 2007",
}
@Article{Jalbout:2008:TEE,
author = "Abraham F. Jalbout",
title = "Trapping excess electrons in charge pockets on
molecular surfaces in an argon matrix",
journal = j-IJQC,
volume = "108",
number = "3",
pages = "576--583",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21452",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:19 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Sep 2007",
}
@Article{Jalbout:2008:LET,
author = "Abraham F. Jalbout",
title = "Localized electron traps on extended molecular
surfaces",
journal = j-IJQC,
volume = "108",
number = "3",
pages = "584--588",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21425;
https://doi.org/10.1002/qua.21448",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:19 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Sep 2007",
}
@Article{Jalbout:2008:DFC,
author = "Abraham F. Jalbout and Amlan K. Roy and Abul Haider
Shipar and M. Samsuddin Ahmed",
title = "Density functional computational studies on the
glucose and glycine {Maillard} reaction: {Formation} of
the {Amadori} rearrangement products",
journal = j-IJQC,
volume = "108",
number = "3",
pages = "589--597",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21438;
https://doi.org/10.1002/qua.21448",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:19 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Sep 2007",
}
@Article{Jalbout:2008:FSO,
author = "Abraham F. Jalbout and Flavio F. Contreras-Torres and
Aned {De Leon}",
title = "Formation of simple organic molecules in the
interstellar medium",
journal = j-IJQC,
volume = "108",
number = "3",
pages = "598--606",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21533",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:19 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Sep 2007",
}
@Article{Isaev:2008:PPC,
author = "Alexander Isaev and Tapas Kar and Steve Scheiner",
title = "Periodicity in proton conduction along a {H}-bonded
chain. {Application} to biomolecules",
journal = j-IJQC,
volume = "108",
number = "3",
pages = "607--616",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21532",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:19 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
note = "See erratum \cite{Isaev:2010:EPP}.",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 Oct 2007",
}
@Article{Curteanu:2008:OSB,
author = "Silvia Curteanu and Florin Leon",
title = "Optimization strategy based on genetic algorithms and
neural networks applied to a polymerization process",
journal = j-IJQC,
volume = "108",
number = "4",
pages = "617--630",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21376;
https://doi.org/10.1002/qua.21448",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:20 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Oct 2007",
}
@Article{Shoji:2008:TCBa,
author = "Mitsuo Shoji and Hiroshi Isobe and Toru Saito and
Hirotaka Yabushita and Kenichi Koizumi and Yasutaka
Kitagawa and Shusuke Yamanaka and Takashi Kawakami and
Mitsutaka Okumura and Masayuki Hagiwara and Kizashi
Yamaguchi",
title = "Theory of chemical bonds in metalloenzymes. {VII}.
{Hybrid}-density functional theory studies on the
electronic structures of {P450}",
journal = j-IJQC,
volume = "108",
number = "4",
pages = "631--650",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21547",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:20 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Oct 2007",
}
@Article{Arteca:2008:GED,
author = "Gustavo A. Arteca and Jean Pierre Rank and O. Tapia",
title = "Generalized electronic diabatic approach to structural
similarity in two-dimensional potential energy surfaces
of various topologies",
journal = j-IJQC,
volume = "108",
number = "4",
pages = "651--666",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21475",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:20 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Oct 2007",
}
@Article{Garai:2008:MFD,
author = "Jozsef Garai",
title = "Mathematical formulas describing the sequences of the
periodic table",
journal = j-IJQC,
volume = "108",
number = "4",
pages = "667--670",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21529",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:20 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Oct 2007",
}
@Article{Luzanov:2008:MCR,
author = "Anatoliy V. Luzanov",
title = "Matrix-covariant representation of high-order
configuration interaction and coupled cluster
theories",
journal = j-IJQC,
volume = "108",
number = "4",
pages = "671--695",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21551",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:20 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Nov 2007",
}
@Article{Kassaee:2008:NSN,
author = "M. Z. Kassaee and H. Arefrad and M. Ghambarian",
title = "Novel silicon nanorings: {Persilacyclacenes} at
{DFT}",
journal = j-IJQC,
volume = "108",
number = "4",
pages = "696--707",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21550",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:20 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Oct 2007",
}
@Article{Vyboishchikov:2008:PAE,
author = "Sergei F. Vyboishchikov",
title = "Partitioning of atomization energy",
journal = j-IJQC,
volume = "108",
number = "4",
pages = "708--718",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21545",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:20 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Oct 2007",
}
@Article{Hazra:2008:QAS,
author = "Ram Kuntal Hazra and Manas Ghosh and S. P.
Bhattacharyya",
title = "Quantum adiabatic switching route to the impurity
modulated states of 2-{D} quantum dots with different
switching functions",
journal = j-IJQC,
volume = "108",
number = "4",
pages = "719--730",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21535",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:20 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Oct 2007",
}
@Article{Maruyama:2008:IIH,
author = "Youhei Maruyama and Kenta Hongo and Masanori Tachikawa
and Yoshiyuki Kawazoe and Hiroshi Yasuhara",
title = "Ab initio interpretation of {Hund}'s rule for the
methylene molecule: {Variational} optimization of its
molecular geometries and energy component analysis",
journal = j-IJQC,
volume = "108",
number = "4",
pages = "731--743",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21541",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:20 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Oct 2007",
}
@Article{Charro:2008:SRD,
author = "E. Charro and Z. Curiel and I. Mart{\'\i}n",
title = "Spontaneous radiative decay rates in {Ga}-like ions",
journal = j-IJQC,
volume = "108",
number = "4",
pages = "744--753",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21552",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:20 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 Oct 2007",
}
@Article{dosSantos:2008:SEO,
author = "Daniel J. V. A. dos Santos and Ana S. Newton and Raul
Bernardino and Rita C. Guedes",
title = "Substituent effects on {O\bond{}H} and {S\bond{}H}
bond dissociation enthalpies of disubstituted phenols
and thiophenols",
journal = j-IJQC,
volume = "108",
number = "4",
pages = "754--761",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21522",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:20 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Oct 2007",
}
@Article{Preat:2008:TST,
author = "Julien Preat and Denis Jacquemin and Eric A.
Perp{\`e}te",
title = "Tayloring standard {TDDFT} approaches for computing
{UV\slash Vis} transitions in thiocarbonyl
chromophores",
journal = j-IJQC,
volume = "108",
number = "4",
pages = "762--773",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21544",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:20 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Oct 2007",
}
@Article{Grassi:2008:RBA,
author = "A. Grassi",
title = "A relationship between atomic correlation energy and
{Tsallis} entropy",
journal = j-IJQC,
volume = "108",
number = "4",
pages = "774--778",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21549",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:20 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Oct 2007",
}
@Article{Elroby:2008:SCD,
author = "Shabaan A. K. Elroby and Kyu Hwan Lee and Seung Joo
Cho",
title = "Significance of charge-dipolar moiety interaction:
{Computational} study of cyanospherands",
journal = j-IJQC,
volume = "108",
number = "4",
pages = "779--787",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21539",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:20 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Oct 2007",
}
@Article{Lei:2008:IET,
author = "Yibo Lei and Bingbing Suo and Anyang Li and Yusheng
Dou and Yubin Wang and Zhenyi Wen",
title = "Involvement of excited triplet state in the
photodissociation of cyclobutane",
journal = j-IJQC,
volume = "108",
number = "4",
pages = "788--796",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21548",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:20 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Oct 2007",
}
@Article{Kuganathan:2008:MTC,
author = "Navaratnarajah Kuganathan and Jennifer C. Green",
title = "Mercury telluride crystals encapsulated within single
walled carbon nanotubes: {A} density functional study",
journal = j-IJQC,
volume = "108",
number = "4",
pages = "797--807",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21546",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:20 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Oct 2007",
}
@Article{Jalbout:2008:CTS,
author = "Abraham F. Jalbout and Aned de Leon",
title = "Charge transfer stabilization of an excess electron on
a molecular surface",
journal = j-IJQC,
volume = "108",
number = "4",
pages = "808--813",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21542",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:20 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Oct 2007",
}
@Article{Palermo:2008:RAR,
author = "Nicholas Y. Palermo and J{\'o}zsef Csontos and Richard
F. Murphy and S{\'a}ndor Lovas",
title = "Role of aromatic residues in stabilizing the secondary
and tertiary structure of avian pancreatic
polypeptide",
journal = j-IJQC,
volume = "108",
number = "4",
pages = "814--819",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21521",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:20 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Oct 2007",
}
@Article{Deb:2008:EVB,
author = "B. M. Deb",
title = "Erratum: {Vikas, B. M. Deb}: {Ground}-state electronic
energies and densities of atomic systems in strong
magnetic fields through a time-dependent hydrodynamical
equation",
journal = j-IJQC,
volume = "108",
number = "4",
pages = "820--820",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21482",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:20 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
note = "See \cite{Vikas:2004:GSE}.",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Nov 2007",
}
@Article{Pearson:2008:ACD,
author = "Ralph G. Pearson",
title = "Applying the concepts of density functional theory to
simple systems",
journal = j-IJQC,
volume = "108",
number = "5",
pages = "821--826",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21562",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:20 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Nov 2007",
}
@Article{Roy:2008:BSS,
author = "Amlan K. Roy and Abraham F. Jalbout and Emil I.
Proynov",
title = "Bound state spectra of the {3D} rational potential",
journal = j-IJQC,
volume = "108",
number = "5",
pages = "827--836",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21571",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:20 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Dec 2007",
}
@Article{Roy:2008:GBD,
author = "Amlan K. Roy",
title = "Grid-based density functional calculations of
many-electron systems",
journal = j-IJQC,
volume = "108",
number = "5",
pages = "837--847",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21570",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:20 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Dec 2007",
}
@Article{Escobedo:2008:CLC,
author = "Ram{\'o}n Escobedo",
title = "A {CFL}-like constraint for the fast marching method
in inhomogeneous chemical kinetics",
journal = j-IJQC,
volume = "108",
number = "5",
pages = "848--857",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21554",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:20 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Nov 2007",
}
@Article{Zhou:2008:MER,
author = "Bo Zhou and Nenad Trinajsti{\'c}",
title = "Maximum eigenvalues of the reciprocal distance matrix
and the reverse {Wiener} matrix",
journal = j-IJQC,
volume = "108",
number = "5",
pages = "858--864",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21558",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:20 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Nov 2007",
}
@Article{Randic:2008:RSBa,
author = "Milan Randi{\'c} and Alexandru T. Balaban",
title = "Ring signatures for benzenoids with up to seven rings,
{Part} 1: {Catacondensed} systems",
journal = j-IJQC,
volume = "108",
number = "5",
pages = "865--897",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21578",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:20 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
note = "See erratum \cite{Randic:2011:ERS}.",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Jan 2008",
}
@Article{Balaban:2008:RSBb,
author = "Alexandru T. Balaban and Milan Randi{\'c}",
title = "Ring signatures for benzenoids with up to seven rings,
{Part} 2: {Pericondensed} systems",
journal = j-IJQC,
volume = "108",
number = "5",
pages = "898--926",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21577",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:20 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
note = "See erratum \cite{Balaban:2012:ERS}.",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Jan 2008",
}
@Article{Vijayakumar:2008:RMH,
author = "S. Vijayakumar and P. Kolandaivel",
title = "Reaction mechanism of {HSH} and {CH$_3$SH} with
{NH$_2$CH$_2$COCH$_2$X (X $=$ F and Cl)} molecules",
journal = j-IJQC,
volume = "108",
number = "5",
pages = "927--936",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21555",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:20 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Nov 2007",
}
@Article{Zhang:2008:BAN,
author = "Ping Xia Zhang and Yong Fang Zhao and Feng You Hao and
Xin Ying Li",
title = "Bonding analysis for {NgAuOH (Ng = Kr, Xe)}",
journal = j-IJQC,
volume = "108",
number = "5",
pages = "937--944",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21561",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:20 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Nov 2007",
}
@Article{Wang:2008:DFC,
author = "Fen Wang and Qingxi Meng and Ming Li",
title = "Density functional computations of the
cyclopropanation of ethene catalyzed by iron {(II)}
carbene complexes {Cp(CO)(L)FeCHR, L = CO, PMe$_3$, R =
Me, OMe, ph, CO$_2$ Me}",
journal = j-IJQC,
volume = "108",
number = "5",
pages = "945--953",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21559",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:20 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Nov 2007",
}
@Article{Huang:2008:TID,
author = "Mingqiang Huang and Weijun Zhang and Zhenya Wang and
Liqing Hao and Wenwu Zhao and Xianyun Liu and Bo Long
and Li Fang",
title = "Theoretical investigation on the detailed mechanism of
the {OH}-initiated atmospheric photooxidation of
o-xylene",
journal = j-IJQC,
volume = "108",
number = "5",
pages = "954--966",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21543",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:20 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Nov 2007",
}
@Article{Kamel:2008:CSO,
author = "Karol Kamel and Danuta Rusinska-Roszak",
title = "A computational study of open-chain epothilone
analogue",
journal = j-IJQC,
volume = "108",
number = "5",
pages = "967--973",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21566",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:20 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Nov 2007",
}
@Article{Kim:2008:IRI,
author = "Hae-Won Kim and Daniel Zeroka",
title = "Internal-rotation and inversion potential energy
surfaces for methylamine and methylphosphine",
journal = j-IJQC,
volume = "108",
number = "5",
pages = "974--982",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21564",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:20 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Nov 2007",
}
@Article{Kaur:2008:UST,
author = "Damanjit Kaur and Punita Sharma and Prasad V. Bharatam
and Mondeep Kaur",
title = "Understanding selenocysteine through conformational
analysis, proton affinities, acidities and bond
dissociation energies",
journal = j-IJQC,
volume = "108",
number = "5",
pages = "983--991",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21556",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:20 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Nov 2007",
}
@Article{Stashans:2008:QCS,
author = "Arvids Stashans and Gabriela Vidal",
title = "A quantum-chemical study of phosphor impurity in
{BaTiO$_3$} crystal",
journal = j-IJQC,
volume = "108",
number = "5",
pages = "992--995",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21568",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:20 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Nov 2007",
}
@Article{Dkhissi:2008:EEC,
author = "Ahmed Dkhissi",
title = "Evaluation of exchange-correlation functionals in
comparison to {B3LYP} for the description of silicon
and {Cu}-doped silicon clusters",
journal = j-IJQC,
volume = "108",
number = "5",
pages = "996--1003",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21567",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:20 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Dec 2007",
}
@Article{Tiwari:2008:SEA,
author = "Saumya Tiwari and P. C. Mishra and S. Suhai",
title = "Solvent effect of aqueous media on properties of
glycine: {Significance} of specific and bulk solvent
effects, and geometry optimization in aqueous media",
journal = j-IJQC,
volume = "108",
number = "5",
pages = "1004--1016",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21557",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:20 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Nov 2007",
}
@Article{Hatfield:2008:EMC,
author = "Marcus P. D. Hatfield and Nicholas Y. Palermo and
J{\'o}zsef Csontos and Richard F. Murphy and S{\'a}ndor
Lovas",
title = "Evaluation of methods to cap molecular fragments in
calculating energies of interaction in avian pancreatic
polypeptide",
journal = j-IJQC,
volume = "108",
number = "5",
pages = "1017--1021",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21553",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:20 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Nov 2007",
}
@Article{Patoary:2008:EIK,
author = "M. A. R. Patoary and M. Alfaz Uddin and A. K. F. Haque
and A. K. Basak and M. R. Talukder and K. R. Karim and
B. C. Saha",
title = "Electron impact {K}-shell ionization cross sections of
atoms at relativistic energies",
journal = j-IJQC,
volume = "108",
number = "6",
pages = "1023--1035",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21585",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:20 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Jan 2008",
}
@Article{Sierraalta:2008:ISF,
author = "Anibal Sierraalta and Guillermo Martorell and Elena
Ehrmann and Rafael A{\~n}ez",
title = "Improvement of scale factors for harmonic vibrational
frequency calculations using new polarization
functions",
journal = j-IJQC,
volume = "108",
number = "6",
pages = "1036--1043",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21574",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:20 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Jan 2008",
}
@Article{Sarma:2008:MIV,
author = "Manabendra Sarma and S. Adhikari and Manoj K. Mishra",
title = "Mechanistic investigation of vibrational fine
structure in {e-H$_2$} scattering using local complex
potential-based time dependent wave packet approach",
journal = j-IJQC,
volume = "108",
number = "6",
pages = "1044--1051",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21610",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:20 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 Feb 2008",
}
@Article{Pascariu:2008:DNS,
author = "Aurelia Pascariu and Mircea Mracec and Stefan Berger",
title = "Dynamic {NMR} study of the oxaphosphetane complexation
with lithium during the {Wittig} reaction",
journal = j-IJQC,
volume = "108",
number = "6",
pages = "1052--1058",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21602",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:20 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 Feb 2008",
}
@Article{Zheng:2008:PES,
author = "Yujun Zheng and Shiliang Ding",
title = "Potential energy surface and highly excited
vibrational lines of {NO$_2$} via algebraic approach",
journal = j-IJQC,
volume = "108",
number = "6",
pages = "1059--1066",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21592",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:20 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Jan 2008",
}
@Article{Li:2008:TIC,
author = "Zhi-Ming Li and Quan-Rui Wang",
title = "A theoretical investigation on the cycloaddition
reaction between azocarbenium ions and nitriles",
journal = j-IJQC,
volume = "108",
number = "6",
pages = "1067--1075",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21560",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:20 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Jan 2008",
}
@Article{Jalbout:2008:IME,
author = "Abraham F. Jalbout and Isaac Jim{\'e}nez-Fabi{\'a}n
and Aned de Leon",
title = "Interactions of metal-encapsulated fullerenes with
solvents",
journal = j-IJQC,
volume = "108",
number = "6",
pages = "1076--1082",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21565",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:20 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Jan 2008",
}
@Article{Wang:2008:UIC,
author = "Yan-Hua Wang and Yun-Xiang Lu and Jian-Wei Zou and
Qing-Sen Yu",
title = "Use of ab initio calculations to provide insights into
the strength and nature of interfluorine interactions",
journal = j-IJQC,
volume = "108",
number = "6",
pages = "1083--1089",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21583",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:20 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Jan 2008",
}
@Article{Valdemoro:2008:FNF,
author = "C. Valdemoro and L. M. Tel and E. P{\'e}rez-Romero and
D. R. Alcoba",
title = "Four new forms of the contracted {Schr{\"o}dinger}
equation and their connection with the second-order
hypervirial condition",
journal = j-IJQC,
volume = "108",
number = "6",
pages = "1090--1096",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21576",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:20 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Jan 2008",
}
@Article{Bruni:2008:TSO,
author = "Aline Thais Bruni and M{\'a}rcia Miguel Castro
Ferreira",
title = "Theoretical study of omeprazole behavior:
{Racemization} barrier and decomposition reaction",
journal = j-IJQC,
volume = "108",
number = "6",
pages = "1097--1106",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21597",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:20 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 Feb 2008",
}
@Article{Shi:2008:EAD,
author = "Fu-Qiang Shi and Bao-An Song",
title = "Effect of {AlH\dottedbond{}HO} dihydrogen bond on the
reaction between diphenylmethanol and
pyrazolate-bridged dialuminum complex. {An ONIOM
DFT\slash AM1} study",
journal = j-IJQC,
volume = "108",
number = "6",
pages = "1107--1113",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21573",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:20 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Dec 2007",
}
@Article{Lu:2008:TSMb,
author = "Xiu Hui Lu and Hai Bin Yu and Xin Che and Ping Ping
Xiang",
title = "Theoretical study of mechanism of cycloaddition
reaction between dimethylmethylenesilylene and
formaldehyde",
journal = j-IJQC,
volume = "108",
number = "6",
pages = "1114--1122",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21608",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:20 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 Feb 2008",
}
@Article{Liu:2008:HBC,
author = "Ying Liu",
title = "Hydrogen bonding characterization of {XH$_2$NH$_2$
\dottedbond{}HNO (X $=$ B, Al, Ga)} complexes: {A}
theoretical investigation",
journal = j-IJQC,
volume = "108",
number = "6",
pages = "1123--1129",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21587",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:20 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Jan 2008",
}
@Article{Ma:2008:EOM,
author = "Dongxia Ma and Danny L. Yeager",
title = "Equivalent orbitals for multiconfigurational
spin-tensor electron propagator method {(MCSTEP)}:
{The} vertical ionization potentials of {B}, {NO},
{CF}, and {OF}",
journal = j-IJQC,
volume = "108",
number = "6",
pages = "1130--1136",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21604",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:20 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 Feb 2008",
}
@Article{Ringer:2008:LLS,
author = "Ashley L. Ringer and C. David Sherrill and Rollin A.
King and T. Daniel Crawford",
title = "Low-lying singlet excited states of isocyanogen",
journal = j-IJQC,
volume = "108",
number = "6",
pages = "1137--1140",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21586",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:20 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Jan 2008",
}
@Article{Gineityte:2008:STF,
author = "V. Gineityte",
title = "A simple topological factor determining the allowance
of pericyclic reactions",
journal = j-IJQC,
volume = "108",
number = "6",
pages = "1141--1154",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21601",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:20 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 Feb 2008",
}
@Article{Yang:2008:ESO,
author = "Gang Yang and Wenhua Hou and Xiaomiao Feng and Xuefan
Jiang and Jin Guo",
title = "Electronic structure of oligoaniline doped by
inorganic and organic acids",
journal = j-IJQC,
volume = "108",
number = "6",
pages = "1155--1163",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21593",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:20 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 Feb 2008",
}
@Article{Mendizabal:2008:TSE,
author = "Fernando Mendizabal",
title = "Theoretical study of the electronic spectra of bi- and
tri-heteronuclear platinum complexes",
journal = j-IJQC,
volume = "108",
number = "6",
pages = "1164--1172",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21598",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:20 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Jan 2008",
}
@Article{Samanta:2008:TDS,
author = "Sudipta Samanta and Mukul Kabir and Biplab Sanyal and
Dhananjay Bhattacharyya",
title = "Twist-dependent stacking energy of base-pair steps in
{B-DNA} geometry: {A} density functional theory
approach",
journal = j-IJQC,
volume = "108",
number = "6",
pages = "1173--1180",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21579",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:20 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Jan 2008",
}
@Article{Sang-Aroon:2008:DAA,
author = "Wichien Sang-Aroon and Vithaya Ruangpornvisuti",
title = "Determination of aqueous acid-dissociation constants
of aspartic acid using {PCM\slash DFT} method",
journal = j-IJQC,
volume = "108",
number = "6",
pages = "1181--1188",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21569",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:20 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Dec 2007",
}
@Article{Salter:2008:OIN,
author = "E. A. Salter and Kerrie A. O'Brien and R. Wesley
Edmunds and A. Wierzbicki",
title = "{ONIOM} investigation of nucleotide selectivity in
phosphodiesterases 3 and 4",
journal = j-IJQC,
volume = "108",
number = "6",
pages = "1189--1199",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21589",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:20 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Jan 2008",
}
@Article{Bendito:2008:FKI,
author = "Enrique Bendito and Angeles Carmona and Andres M.
Encinas and Jose M. Gesto",
title = "A formula for the {Kirchhoff} index",
journal = j-IJQC,
volume = "108",
number = "6",
pages = "1200--1206",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21588",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:20 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Jan 2008",
}
@Article{Jimenez-Fabian:2008:EAI,
author = "Isaac Jimenez-Fabian and Abraham F. Jalbout and Effat
Moshfeghi and Heidar Raissi",
title = "Erratum for {``$ \beta $-Aminoacrolein: An Ab initio,
AIM and NBO Study''}",
journal = j-IJQC,
volume = "108",
number = "6",
pages = "1207--1207",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21580",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:20 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
note = "See \cite{Jimenez-Fabian:2008:AIA}.",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Jan 2008",
}
@Article{Ghosh:2008:DDM,
author = "S. Ghosh and S. P. Bhattacharyya",
title = "Dissociation of a diatomic molecule induced by
discontinuous reversals of a static electric field",
journal = j-IJQC,
volume = "108",
number = "7",
pages = "1209--1219",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21623",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:20 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Feb 2008",
}
@Article{Small:2008:CMQ,
author = "David W. Small and Martin Head-Gordon",
title = "Central moments in quantum chemistry",
journal = j-IJQC,
volume = "108",
number = "7",
pages = "1220--1231",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21609",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:20 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Feb 2008",
}
@Article{Zhang:2008:MGP,
author = "Weichao Zhang and Benni Du and Lailong Mu and Changjun
Feng",
title = "Mechanism for the gas-phase reaction between {OH} and
3-methylfuran: {A} theoretical study",
journal = j-IJQC,
volume = "108",
number = "7",
pages = "1232--1238",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21617",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:20 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Feb 2008",
}
@Article{Yang:2008:WPT,
author = "Sheng-Yong Yang and Jun Zou and Ming-Li Xiang and
Guo-Bin Xie and Bing Shi and Yu-Quan Wei",
title = "Whether proton transition to the triphosphate tail of
{ATP} occurs at protein kinase environment: {A
Car--Parrinello} ab initio molecular dynamics study",
journal = j-IJQC,
volume = "108",
number = "7",
pages = "1239--1245",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21622",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:20 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Feb 2008",
}
@Article{Shi:2008:IHH,
author = "Junyou Shi and Ping Li and Yuxiang Bu and Weihua Wang
and Zhaoxia Mou and Rui Song",
title = "Isomerization of {HNO} to {HON} in the singlet state
assisted by amino acid residues and\slash or water
molecules",
journal = j-IJQC,
volume = "108",
number = "7",
pages = "1246--1256",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21634",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:20 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Feb 2008",
}
@Article{Hua:2008:TSA,
author = "Xiao Hua and Feng-Li Bei and Xin Wang and Xu-Jie Yang
and Lu-De Lu",
title = "The theoretical study on anionic polymerization
mechanism of maleimide: {Chain} propagation by p-$ \pi
$ conjugation process",
journal = j-IJQC,
volume = "108",
number = "7",
pages = "1257--1265",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21606",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:20 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Feb 2008",
}
@Article{Zechmann:2008:ISP,
author = "Gunther Zechmann and Mario Barbatti",
title = "Ab initio study of the photochemistry of
aminopyrimidine",
journal = j-IJQC,
volume = "108",
number = "7",
pages = "1266--1276",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21612",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:20 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Feb 2008",
}
@Article{Adane:2008:TPE,
author = "Legesse Adane and Prasad V. Bharatam",
title = "Tautomeric preferences and electron delocalization in
biurets, thiobiurets, and dithiobiurets: {An} ab initio
study",
journal = j-IJQC,
volume = "108",
number = "7",
pages = "1277--1286",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21629",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:20 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Feb 2008",
}
@Article{Tang:2008:DFT,
author = "Ke Tang and Haitao Sun and Zhengyu Zhou and Zhizhong
Wang",
title = "Density functional theory study on hydrogen-bonded
complexes of adenine with polyformamide molecules",
journal = j-IJQC,
volume = "108",
number = "7",
pages = "1287--1293",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21626",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:20 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Feb 2008",
}
@Article{Jiang:2008:TSB,
author = "Yanke Jiang and Jun Wu and Jianwei Zou and Yunxiang Lu
and Guixiang Hu and Qingsen Yu",
title = "Theoretical studies on the binding models of
tetramethylammonium with phenol: {Cation-$ \pi $} and
hydrogen-bond interactions",
journal = j-IJQC,
volume = "108",
number = "7",
pages = "1294--1303",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21625",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:20 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Feb 2008",
}
@Article{Marmorino:2008:CCM,
author = "M. G. Marmorino",
title = "Comment on the connected-moments polynomial approach",
journal = j-IJQC,
volume = "108",
number = "7",
pages = "1304--1307",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21627",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:20 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Feb 2008",
}
@Article{Zuo:2008:BFA,
author = "Ming-Hui Zuo and Hui-Ling Liu and Xu-Ri Huang and
Jin-Hui Zhan and Chia-Chung Sun",
title = "A barrier-free atomic radical-molecule reaction: {N
($^2$D NO$_2$ ($^2$A$_1$))} mechanistic study",
journal = j-IJQC,
volume = "108",
number = "8",
pages = "1309--1315",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21621",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:21 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Mar 2008",
}
@Article{Imamura:2008:NBO,
author = "Yutaka Imamura and Takeshi Baba and Hiromi Nakai",
title = "Natural bond orbital-based energy density analysis for
correlated methods: {Second}-order {M{\o}ller--Plesset}
perturbation and coupled-cluster singles and doubles",
journal = j-IJQC,
volume = "108",
number = "8",
pages = "1316--1325",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21642",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:21 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Mar 2008",
}
@Article{Patoary:2008:BEM,
author = "M. A. R. Patoary and M. Alfaz Uddin and A. K. F. Haque
and M. Shahjahan and A. K. Basak and B. C. Saha",
title = "Binary encounter model for the electron impact
{K}-shell ionization of atoms",
journal = j-IJQC,
volume = "108",
number = "8",
pages = "1326--1333",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21641",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:21 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Mar 2008",
}
@Article{Khamatgalimov:2008:UPH,
author = "Ayrat R. Khamatgalimov and Andrey V. Luzhetskii and
Valeri I. Kovalenko",
title = "Unusual pentagon and hexagon geometry of three isomers
(no 1, 20, and 23) of fullerene {C$_{84}$}",
journal = j-IJQC,
volume = "108",
number = "8",
pages = "1334--1339",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21638",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:21 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Mar 2008",
}
@Article{Stanchev:2008:SDS,
author = "Stancho Stanchev and Frank Jensen and Ilia Manolov",
title = "Synthesis and {DFT} study of the spectral behavior of
new 4-hydroxycoumarins",
journal = j-IJQC,
volume = "108",
number = "8",
pages = "1340--1351",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21628",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:21 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Feb 2008",
}
@Article{Mishima:2008:EAM,
author = "K. Mishima and K. Yamashita",
title = "Entanglement of angular momenta of atoms and
molecules",
journal = j-IJQC,
volume = "108",
number = "8",
pages = "1352--1357",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21644",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:21 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Mar 2008",
}
@Article{Chong:2008:DFT,
author = "Delano P. Chong and Maximiliano Segala and Yuji
Takahata and E. J. Baerends",
title = "Density functional theory calculation of 2p spectra of
{SiH$_4$}, {PH$_3$}, {H$_2$S}, {HCl}, and {Ar}",
journal = j-IJQC,
volume = "108",
number = "8",
pages = "1358--1368",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21643",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:21 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Mar 2008",
}
@Article{Soriano-Correa:2008:CES,
author = "Catalina Soriano-Correa and A. Raya and Rodolfo O.
Esquivel",
title = "Characterization of electronic structure and
physicochemical properties of antiparasitic nifurtimox
analogues: {A} theoretical study",
journal = j-IJQC,
volume = "108",
number = "8",
pages = "1369--1379",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21633",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:21 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Mar 2008",
}
@Article{Liao:2008:QSA,
author = "Si Yan Liao and Li Qian and Jin Can Chen and Hai Liang
Lu and Kang Cheng Zheng",
title = "{$2$D} and {3D-QSAR} studies on antiproliferative
thiazolidine analogs",
journal = j-IJQC,
volume = "108",
number = "8",
pages = "1380--1390",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21651",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:21 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Mar 2008",
}
@Article{Tang:2008:SEP,
author = "Shu-Wei Tang and Ying-Fei Chang and Li-Li Sun and Hao
Sun and Zhong-Min Su and Rong-Shun Wang",
title = "Stabilities, electronic properties of exohedral
fluorine and trifluoromethyl derivatives for
{T$_d$C$_{28}$} fullerene {C$_{28}$F$_{4 - n}$
(CF$_3$)$_n$} $ (n = 0, 1, 2, 3, 4)$",
journal = j-IJQC,
volume = "108",
number = "8",
pages = "1391--1399",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21630",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:21 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Feb 2008",
}
@Article{Sarmah:2008:SER,
author = "Pubalee Sarmah and Ramesh C. Deka",
title = "Solvent effect on the reactivity of {CIS}-platinum
{(II)} complexes: {A} density functional approach",
journal = j-IJQC,
volume = "108",
number = "8",
pages = "1400--1409",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21635",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:21 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Mar 2008",
}
@Article{Stone:2008:CSG,
author = "Anthony J. Stone",
title = "Comment: {The} symmetry group of nonrigid
tetramethylsilane",
journal = j-IJQC,
volume = "108",
number = "8",
pages = "1410--1410",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21654",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:21 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Mar 2008",
}
@Article{Darafsheh:2008:ESG,
author = "Mohammad Reza Darafsheh and Ali Reza Ashrafi and Arash
Darafsheh",
title = "Erratum: {The} symmetry group of nonrigid
tetramethylsilane",
journal = j-IJQC,
volume = "108",
number = "8",
pages = "1411--1413",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21616",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:21 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
note = "See \cite{Darafsheh:2008:SGN}.",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Feb 2008",
}
@Article{Rico:2008:TCC,
author = "J. Fern{\'a}ndez Rico and R. L{\'o}pez and I. Ema and
G. Ram{\'\i}rez",
title = "Three-center {Coulomb} repulsion integrals with
{Slater} functions",
journal = j-IJQC,
volume = "108",
number = "9",
pages = "1415--1421",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21660",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:21 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Apr 2008",
}
@Article{Mu:2008:TMV,
author = "Wei-Hua Mu and Gregory Adam Chasse and De-Cai Fang",
title = "Test and modification of the {van der Waals}' radii
employed in the default {PCM} model",
journal = j-IJQC,
volume = "108",
number = "9",
pages = "1422--1434",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21674",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:21 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Apr 2008",
}
@Article{Xu:2008:ICN,
author = "Xiang-Lan Xu and Wen-Kai Chen and Zhan-Hong Chen and
Jun-Qian Li and Yi Li",
title = "Interaction of {CO} and {NO} with the spinel
{CuCr$_2$O$_4$} (100) surface: {A DFT} study",
journal = j-IJQC,
volume = "108",
number = "9",
pages = "1435--1443",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21687",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:21 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Apr 2008",
}
@Article{Raissi:2008:ESI,
author = "H. Raissi and A. F. Jalbout and M. A. Nasseria and M.
Yoosefian and H. Ghiassi and A. J. Hameed",
title = "The effect of substitution on the intramolecular
hydrogen bonding in 3-hydroxy-propenethial",
journal = j-IJQC,
volume = "108",
number = "9",
pages = "1444--1451",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21603",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:21 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Mar 2008",
}
@Article{Valone:2008:QBM,
author = "Steven M. Valone and Jiabo Li and Saryu Jindal",
title = "Quantum-based models of charge-dependent potential
energy surfaces: {Three}-state models",
journal = j-IJQC,
volume = "108",
number = "9",
pages = "1452--1464",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21659",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:21 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Apr 2008",
}
@Article{Romanowski:2008:RKS,
author = "Zbigniew Romanowski and Abraham F. Jalbout",
title = "Representation of {Kohn--Sham} free atom
eigenfunctions by {Slater}-type orbitals",
journal = j-IJQC,
volume = "108",
number = "9",
pages = "1465--1476",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21668",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:21 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Apr 2008",
}
@Article{Nasertayoob:2008:RFQ,
author = "Payam Nasertayoob and Shant Shahbazian",
title = "Revisiting the foundations of quantum theory of atoms
in molecules {(QTAIM)}: {The} variational procedure and
the zero-flux conditions",
journal = j-IJQC,
volume = "108",
number = "9",
pages = "1477--1484",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21665",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:21 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Apr 2008",
}
@Article{Cao:2008:GGR,
author = "Zhi Cao and Bo Liao and Renfa Li",
title = "A group of {3D} graphical representation of {DNA}
sequences based on dual nucleotides",
journal = j-IJQC,
volume = "108",
number = "9",
pages = "1485--1490",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21698",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:21 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 Apr 2008",
}
@Article{Kar:2008:UPS,
author = "Sabyasachi Kar and Y. K. Ho",
title = "Unnatural parity states of helium with screened
{Coulomb} potentials",
journal = j-IJQC,
volume = "108",
number = "9",
pages = "1491--1504",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21661",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:21 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Apr 2008",
}
@Article{Du:2008:CAC,
author = "Jiguang Du and Xiyuan Sun and Hongyan Wang",
title = "The confirmation of accurate combination of functional
and basis set for transition-metal dimers: {Fe$_2$},
{Co$_2$}, {Ni$_2$}, {Ru$_2$}, {Rh$_2$}, {Pd$_2$},
{Os$_2$}, {Ir$_2$}, and {Pt$_2$}",
journal = j-IJQC,
volume = "108",
number = "9",
pages = "1505--1517",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21684",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:21 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Apr 2008",
}
@Article{Varga:2008:LRA,
author = "{\v{S}}tefan Varga",
title = "Long-range analysis of density fitting in extended
systems",
journal = j-IJQC,
volume = "108",
number = "9",
pages = "1518--1527",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21682",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:21 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Apr 2008",
}
@Article{Bracken:2008:SGP,
author = "Paul Bracken",
title = "Some geometric properties of quantum phases and
calculation of phase formulas",
journal = j-IJQC,
volume = "108",
number = "9",
pages = "1528--1532",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21693",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:21 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Apr 2008",
}
@Article{Kysel:2008:MDD,
author = "Ondrej Kysel and {\v{S}}imon Budz{\'a}k and Miroslav
Medve{\v{d}} and Pavel Mach",
title = "{MP2}, {DFT-D}, and {PCM} study of the {HMB--TCNE}
complex: {Thermodynamics}, electric properties, and
solvent effects",
journal = j-IJQC,
volume = "108",
number = "9",
pages = "1533--1545",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21685",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:21 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 Apr 2008",
}
@Article{Tovar:2008:ESM,
author = "Roberto M. Tovar and Kyle P. Johnson and Keith Ashline
and Jorge M. Seminario",
title = "Effects of substituents on molecular devices",
journal = j-IJQC,
volume = "108",
number = "9",
pages = "1546--1554",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21664",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:21 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Mar 2008",
}
@Article{Zhang:2008:MKP,
author = "Jianguo Zhang and Lina Feng and Shaowen Zhang and Hong
Zheng and Tonglai Zhang and Li Yang and Huihui Zheng",
title = "Mechanisms and kinetics for preparing carbohydrazide
by reacting dimethyl carbonate with hydrazine: {A}
theoretical study",
journal = j-IJQC,
volume = "108",
number = "9",
pages = "1555--1564",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21655",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:21 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Mar 2008",
}
@Article{Yao:2008:ESS,
author = "Shujuan Yao and Chenggang Zhou and Jinping Wu and
Jiaye Li and Bo Han and Hansong Cheng",
title = "On the electronic structures and spectroscopic
properties of polyyne and its derivatives",
journal = j-IJQC,
volume = "108",
number = "9",
pages = "1565--1571",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21697",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:21 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 Apr 2008",
}
@Article{Diaz-Garcia:2008:MEA,
author = "C. D{\'\i}az-Garc{\'\i}a and S. A. Cruz",
title = "Many-electron atom confinement by a penetrable
spherical box",
journal = j-IJQC,
volume = "108",
number = "9",
pages = "1572--1588",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21670",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:21 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Apr 2008",
}
@Article{Zhang:2008:IFM,
author = "An-Guo Zhang and Hui Zhang and Zheng-Yu Zhou and
Zhao-Kun Jia and Rui-Yan Hou",
title = "The influence of formamide (model of protein unit) on
the intramolecular proton transfer in the {DNA} simple
base guanine: {A} density functional theory study",
journal = j-IJQC,
volume = "108",
number = "9",
pages = "1589--1600",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21652",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:21 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Apr 2008",
}
@Article{Buck:2008:CET,
author = "Henk M. Buck",
title = "A combined experimental, theoretical, and {Van't Hoff}
model study for identity methyl, proton, hydrogen atom,
and hydride exchange reactions. {Correlation} with
three-center four-, three-, and two-electron systems",
journal = j-IJQC,
volume = "108",
number = "9",
pages = "1601--1614",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21683",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:21 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "7 Apr 2008",
}
@Article{Maiti:2008:ETE,
author = "Santanu K. Maiti",
title = "Erratum: {Tuning} of electron transport through
molecular bridge systems: {A} study of shot noise",
journal = j-IJQC,
volume = "108",
number = "9",
pages = "1615--1615",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21653",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:21 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
note = "See \cite{Maiti:2008:TET}.",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 Apr 2008",
}
@Article{Montero:2008:F,
author = "Luis A. Montero and Carlos P{\'e}rez",
title = "Foreword",
journal = j-IJQC,
volume = "108",
number = "10",
pages = "1617--1720",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21708",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:22 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Apr 2008",
}
@Article{Anonymous:2008:HCL,
author = "Anonymous",
title = "History of the {Congress} of {Latin Expression
Theoretical Chemists}",
journal = j-IJQC,
volume = "108",
number = "10",
pages = "1621--1621",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21710",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Apr 2008",
}
@Article{Anonymous:2008:CLE,
author = "Anonymous",
title = "{``The 33rd Congress of Latin Expression Quantum
Chemists''}",
journal = j-IJQC,
volume = "108",
number = "10",
pages = "1622--1622",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21709",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Apr 2008",
}
@Article{DiLeo:2008:WFT,
author = "Julio Mara{\~n}{\'o}n {Di Leo} and Julio
Mara{\~n}{\'o}n",
title = "Water flow through nanopore",
journal = j-IJQC,
volume = "108",
number = "10",
pages = "1623--1628",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21575",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Jan 2008",
}
@Article{Lorquet:2008:ADR,
author = "J. C. Lorquet",
title = "Adiabatic decoupling of the reaction coordinate",
journal = j-IJQC,
volume = "108",
number = "10",
pages = "1629--1636",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21563",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Jan 2008",
}
@Article{Garcia:2008:EMB,
author = "Y. Garc{\'\i}a and E. San-fabi{\'a}n and E. Louis and
J. A. Verg{\'e}s",
title = "Effects of methods and basis set on ab initio
calculations of electronic transport through
hydrogenated {Pt} nanocontacts",
journal = j-IJQC,
volume = "108",
number = "10",
pages = "1637--1644",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21636",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Mar 2008",
}
@Article{Pacheco-Sanchez:2008:TPF,
author = "Juan Horacio Pacheco-S{\'a}nchez and Octavio Novaro",
title = "Transition probabilities found for {M} + {CH$_4$}
reactions {(M = zinc, copper)}",
journal = j-IJQC,
volume = "108",
number = "10",
pages = "1645--1652",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21596",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Jan 2008",
}
@Article{Perez:2008:SSW,
author = "Jhon F. P{\'e}rez and C. Z. Hadad and Albeiro
Restrepo",
title = "Structural studies of the water tetramer",
journal = j-IJQC,
volume = "108",
number = "10",
pages = "1653--1659",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21615",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Feb 2008",
}
@Article{Piris:2008:NOF,
author = "Mario Piris and Xabier Lopez and Jesus M. Ugalde",
title = "Natural orbital functional description of {van der
Waals} interactions: {A} case study of the effect of
the basis set for the helium dimer",
journal = j-IJQC,
volume = "108",
number = "10",
pages = "1660--1663",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21572",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Jan 2008",
}
@Article{Fuentes:2008:QMM,
author = "Mar{\'\i}a E. Fuentes and Brisa Pe{\~n}a and C{\'e}sar
Contreras and Ana L. Montero and Russell Chianelli and
Manuel Alvarado and Ram{\'o}n Olivas and Luz M.
Rodr{\'\i}guez and H{\'e}ctor Camacho and Luis A.
Montero-Cabrera",
title = "Quantum mechanical model for {Maya Blue}",
journal = j-IJQC,
volume = "108",
number = "10",
pages = "1664--1673",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21646",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Mar 2008",
}
@Article{Griffe:2008:TSO,
author = "Beulah Griffe and Giuseppe Agrifoglio and Fernando
Ruette and Joaqu{\'\i}n L. Brito",
title = "Theoretical study of olefin oxidation process on a
dioxo-$ \mu $-oxo {Mo} catalyst",
journal = j-IJQC,
volume = "108",
number = "10",
pages = "1674--1683",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21595",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 Feb 2008",
}
@Article{Redondo:2008:DFS,
author = "Pilar Redondo and Carmen Barrientos and Antonio
Largo",
title = "A density functional study of {CoC$_n$} $ (n = 1 {\rm
- -}8)$ clusters: {Structures} and stabilities",
journal = j-IJQC,
volume = "108",
number = "10",
pages = "1684--1695",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21582",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Jan 2008",
}
@Article{Sierraalta:2008:IIS,
author = "Anibal Sierraalta and Paola Alejos and Elena Ehrmann",
title = "Influence of isomorphous substitution on {NO} and
{N$_2$O} thermochemistry on {Au\slash ZSM-5} catalyst",
journal = j-IJQC,
volume = "108",
number = "10",
pages = "1696--1704",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21581",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Jan 2008",
}
@Article{Ballester:2008:TSH,
author = "M. Y. Ballester and Y. O. Guerrero and J. D. Garrido",
title = "Theoretical study of the {HS} $ (v^\prime, j^\prime =
1) $ + {O$_2$} $ (v^{\prime \prime } = 0, j^{\prime
\prime } = 1)$ reaction",
journal = j-IJQC,
volume = "108",
number = "10",
pages = "1705--1713",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21591",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Jan 2008",
}
@Article{Cervellera:2008:MDS,
author = "V{\'\i}ctor Rojas Cervellera and Margarita
Albert{\'\i} and Ferm{\'\i}n Huarte-larra{\~n}aga",
title = "A molecular dynamics simulation of air adsorption in
single-walled carbon nanotube bundles",
journal = j-IJQC,
volume = "108",
number = "10",
pages = "1714--1720",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21590",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Jan 2008",
}
@Article{Carbo-Dorca:2008:NIQ,
author = "Ramon Carb{\'o}-Dorca and Sofie {Van Damme}",
title = "A new insight on the quantum quantitative
structure-properties relationships",
journal = j-IJQC,
volume = "108",
number = "10",
pages = "1721--1734",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21703",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Apr 2008",
}
@Article{Mora:2008:IDC,
author = "Jose R. Mora and Tania Cordova and Gabriel Chuchani",
title = "Ab initio and {DFT} calculations of benzaldoxime
elimination kinetics in the gas phase",
journal = j-IJQC,
volume = "108",
number = "10",
pages = "1735--1741",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21715",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Apr 2008",
}
@Article{Gonzalez:2008:TII,
author = "Sergio A. Gonz{\'a}lez and N{\'e}stor F. Aguirre and
Andr{\'e}s Reyes",
title = "Theoretical investigation of isotope effects: {The}
any-particle molecular orbital code",
journal = j-IJQC,
volume = "108",
number = "10",
pages = "1742--1749",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21584",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Jan 2008",
}
@Article{Pena:2008:ESQ,
author = "J. J. Pe{\~n}a and G. Ovando and J. Morales and J.
Garc{\'\i}a-Ravelo and J. Garc{\'\i}a",
title = "Exactly solvable quantum potentials with special
functions solutions",
journal = j-IJQC,
volume = "108",
number = "10",
pages = "1750--1757",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21611",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 Feb 2008",
}
@Article{Clementi:2008:AMO,
author = "Enrico Clementi and Giorgina Corongiu",
title = "From atomic and molecular orbitals to chemical
orbitals",
journal = j-IJQC,
volume = "108",
number = "10",
pages = "1758--1771",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21614",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Feb 2008",
}
@Article{Mammino:2008:CSI,
author = "Liliana Mammino and Mwadham M. Kabanda",
title = "A computational study of the interactions of the
caespitate molecule with water",
journal = j-IJQC,
volume = "108",
number = "10",
pages = "1772--1791",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21594",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Feb 2008",
}
@Article{Tielens:2008:ERM,
author = "Frederik Tielens and Vincent Humblot and Claire-Marie
Pradier",
title = "Exploring the reactivity of mixed $ \omega
$-functionalized undecanethiol self-assembled
{monolayers---A DFT} study",
journal = j-IJQC,
volume = "108",
number = "10",
pages = "1792--1795",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21600",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 Feb 2008",
}
@Article{Pacheco-Ortin:2008:TSA,
author = "Sandy Maria Pacheco-Ort{\'\i}n and Esther
Agacino-Vald{\'e}s and Pablo de la Mora",
title = "Theoretical study of {O$_2$} adsorption and {CO$_2$}
formation in bimetallic dimer clusters {Au--M}",
journal = j-IJQC,
volume = "108",
number = "10",
pages = "1796--1801",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21678",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 Apr 2008",
}
@Article{Briones-Jurado:2008:PRN,
author = "Claudia Briones-Jurado and Esther Agacino-Vald{\'e}s",
title = "On the possible removal of nitrogen monoxide and
carbon monoxide on copper ion-exchanged
montmorillonite: {A DFT} study",
journal = j-IJQC,
volume = "108",
number = "10",
pages = "1802--1809",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21640",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Mar 2008",
}
@Article{Arteca:2008:STR,
author = "Gustavo A. Arteca and Jean Pierre Rank and Orlando
Tapia",
title = "Simulating trends in reaction path geometry as a
function of external fields. {A} generalized electronic
diabatic model for two-dimensional energy surfaces",
journal = j-IJQC,
volume = "108",
number = "10",
pages = "1810--1820",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21645",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 Mar 2008",
}
@Article{Palacio:2008:MDS,
author = "Juan Carlos Castro Palacio and Jes{\'u}s
Rubayo-Soneira and Andrea Lombardi and Vincenzo
Aquilanti",
title = "Molecular dynamics simulations and hyperspherical mode
analysis of {NO} in {Kr} crystals with the use of ab
initio potential energy surfaces for the {Kr--NO}
complex",
journal = j-IJQC,
volume = "108",
number = "10",
pages = "1821--1830",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21620",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Feb 2008",
}
@Article{Ruette:2008:IPQ,
author = "Fernando Ruette and Stefania A. M. Marcantognini and
Valentin V. Karasiev and Morella S{\'a}nchez",
title = "Improvements of parametric quantum methods with new
elementary parametric functionals",
journal = j-IJQC,
volume = "108",
number = "10",
pages = "1831--1839",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21669",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Apr 2008",
}
@Article{Alagona:2008:KET,
author = "Giuliano Alagona and Caterina Ghio",
title = "Keto-enol tautomerism in linear and cyclic $ \beta
$-diketones: {A DFT} study in vacuo and in solution",
journal = j-IJQC,
volume = "108",
number = "10",
pages = "1840--1855",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21613",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Apr 2008",
}
@Article{Molina:2008:QSA,
author = "Enrique Molina and Ernesto Estrada and Delvin Nodarse
and Luis A. Torres and Humberto Gonz{\'a}lez and
Eugenio Uriarte",
title = "Quantitative structure-antibacterial activity
relationship modeling using a combination of piecewise
linear regression-discriminant analysis {(I)}:
{Quantum} chemical, topographic, and topological
descriptors",
journal = j-IJQC,
volume = "108",
number = "10",
pages = "1856--1871",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21702",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Apr 2008",
}
@Article{Russo:2008:ITB,
author = "Nino Russo and Maria J. Ramos and Jesus M. Ugalde and
Leif A. Eriksson",
title = "Introduction: {Theoretical Biophysics Symposium},
{Cetraro}, {Italy}, {June} 16--20, 2007",
journal = j-IJQC,
volume = "108",
number = "11",
pages = "1873--1873",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21776",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:22 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 May 2008",
}
@Article{Anonymous:2008:LP,
author = "Anonymous",
title = "List of participants",
journal = j-IJQC,
volume = "108",
number = "11",
pages = "1874--1877",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21704",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Apr 2008",
}
@Article{Baccarelli:2008:MAF,
author = "I. Baccarelli and F. A. Gianturco and A. Grandi and N.
Sanna",
title = "Metastable anion fragmentations after resonant
attachment: {Deoxyribosic} structures from quantum
electron dynamics",
journal = j-IJQC,
volume = "108",
number = "11",
pages = "1878--1887",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21681",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 May 2008",
}
@Article{Gourlaouen:2008:CCB,
author = "C. Gourlaouen and O. Parisel",
title = "Competitive coordination between lead and
oligoelements with respect to some therapeutic
heavy-metal chelators",
journal = j-IJQC,
volume = "108",
number = "11",
pages = "1888--1897",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21680",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 Apr 2008",
}
@Article{DeLaLande:2008:HOC,
author = "A. {De La Lande} and H. G{\'e}rard and O. Parisel",
title = "How to optimize a {C\bond{}H} cleavage with a
mononuclear copper--dioxygen adduct?",
journal = j-IJQC,
volume = "108",
number = "11",
pages = "1898--1904",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21679",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 Apr 2008",
}
@Article{Cisneros:2008:SFI,
author = "G. A. Cisneros and S. Na-Im Tholander and O. Parisel
and T. A. Darden and D. Elking and L. Perera and J.-P.
Piquemal",
title = "Simple formulas for improved point-charge
electrostatics in classical force fields and hybrid
quantum mechanical\slash molecular mechanical
embedding",
journal = j-IJQC,
volume = "108",
number = "11",
pages = "1905--1912",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21675",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 Apr 2008",
}
@Article{Lakhno:2008:BLE,
author = "V. D. Lakhno and V. B. Sultanov",
title = "Baseline logical elements on the basis of {DNA}",
journal = j-IJQC,
volume = "108",
number = "11",
pages = "1913--1920",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21690",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Apr 2008",
}
@Article{Eriksson:2008:RDR,
author = "Emma S. E. Eriksson and Rita C. Guedes and Leif A.
Eriksson",
title = "Redox and debromination reactions of brominated
hypericin",
journal = j-IJQC,
volume = "108",
number = "11",
pages = "1921--1929",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21689",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 Apr 2008",
}
@Article{Kryachko:2008:FFP,
author = "Eugene S. Kryachko",
title = "The force field picture of molecular shape response",
journal = j-IJQC,
volume = "108",
number = "11",
pages = "1930--1938",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21688",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 Apr 2008",
}
@Article{Sousa:2008:MDA,
author = "S{\'e}rgio F. Sousa and Pedro A. Fernandes and Maria
Jo{\~a}o Ramos",
title = "Molecular dynamics analysis of farnesyltransferase:
{A} closer look into the amino acid behavior",
journal = j-IJQC,
volume = "108",
number = "11",
pages = "1939--1950",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21713",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 Apr 2008",
}
@Article{Piquemal:2008:WCL,
author = "J.-P. Piquemal and J. Pilm{\'e} and O. Parisel and H.
G{\'e}rard and I. Fourr{\'e} and J. Berg{\`e}s and C.
Gourlaouen and A. {De La Lande} and M.-C. {Van Severen}
and B. Silvi",
title = "What can be learnt on biologically relevant systems
from the topological analysis of the electron
localization function?",
journal = j-IJQC,
volume = "108",
number = "11",
pages = "1951--1969",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21711",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Apr 2008",
}
@Article{Lakhno:2008:DN,
author = "V. D. Lakhno",
title = "{DNA} nanobioelectronics",
journal = j-IJQC,
volume = "108",
number = "11",
pages = "1970--1981",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21717",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Apr 2008",
}
@Article{Marques:2008:COA,
author = "Alexandra T. Marques and Agostinho Antunes and Pedro
A. Fernandes and Maria J. Ramos",
title = "Computational optimization of {AG18051} inhibitor for
amyloid-$ \beta $ binding alcohol dehydrogenase
enzyme",
journal = j-IJQC,
volume = "108",
number = "11",
pages = "1982--1991",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21716",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 Apr 2008",
}
@Article{Minicozzi:2008:RMA,
author = "V. Minicozzi and S. Morante and G. C. Rossi and F.
Stellato and N. Christian and K. Jansen",
title = "The role of metals in amyloid
{aggregation---Experiments} and ab initio simulations",
journal = j-IJQC,
volume = "108",
number = "11",
pages = "1992--2015",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21724",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 May 2008",
}
@Article{Kwapien:2008:IFC,
author = "Karolina Kwapien and Ewa Broclawik",
title = "Interaction of {FeO$^+$} cation with benzene, aniline,
and 3-methylaniline: {DFT} study of oxygen insertion
mechanism",
journal = j-IJQC,
volume = "108",
number = "11",
pages = "2016--2022",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21759",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Apr 2008",
}
@Article{Leopoldini:2008:BMU,
author = "M. Leopoldini and T. Marino and N. Russo and M.
Toscano",
title = "On the binding mode of urease active site inhibitors:
{A} density functional study",
journal = j-IJQC,
volume = "108",
number = "11",
pages = "2023--2029",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21758",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 May 2008",
}
@Article{Bras:2008:CBM,
author = "N. F. Br{\'a}s and N. M. F. S. A. Cerqueira and P. A.
Fernandes and M. J. Ramos",
title = "Carbohydrate-binding modules from family 11:
{Understanding} the binding mode of polysaccharides",
journal = j-IJQC,
volume = "108",
number = "11",
pages = "2030--2040",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21755",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 May 2008",
}
@Article{Jeziorski:2008:IPK,
author = "Bogumit Jeziorski and Andrzej J. Sadlej",
title = "Introduction: {Professor Karol Jankowski} turned 70",
journal = j-IJQC,
volume = "108",
number = "12",
pages = "2041--2042",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21777",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:22 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Jun 2008",
}
@Article{Szakacs:2008:SCC,
author = "P{\'e}ter Szak{\'a}cs and P{\'e}ter R. Surj{\'a}n",
title = "Stability conditions for the coupled cluster
equations",
journal = j-IJQC,
volume = "108",
number = "12",
pages = "2043--2052",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21723",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "9 May 2008",
}
@Article{Jeziorska:2008:CBS,
author = "Ma{\l}gorzata Jeziorska and Wojciech Cencek and Konrad
Patkowski and Bogumi{\l} Jeziorski and Krzysztof
Szalewicz",
title = "Complete basis set extrapolations of dispersion,
exchange, and coupled-clusters contributions to the
interaction energy: a helium dimer study",
journal = j-IJQC,
volume = "108",
number = "12",
pages = "2053--2075",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21722",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 May 2008",
}
@Article{Grabowski:2008:CSO,
author = "Ireneusz Grabowski",
title = "Comparison of second-order orbital-dependent {DFT}
correlation functionals",
journal = j-IJQC,
volume = "108",
number = "12",
pages = "2076--2087",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21721",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 May 2008",
}
@Article{Derzi:2008:SPD,
author = "Afaf R. Al Derzi and Adriana Gregu{\v{s}}ov{\'a} and
Keith Runge and Rodney J. Bartlett",
title = "Structure and properties of disiloxane: {An} ab initio
and post-{Hartree--Fock} study",
journal = j-IJQC,
volume = "108",
number = "12",
pages = "2088--2096",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21720",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 May 2008",
}
@Article{Kong:2008:SEE,
author = "Liguo Kong and Marcel Nooijen",
title = "Study of energetics of end-on and side-on peroxide
coordination in ligated {Cu$_2$O$_2$} models with
state-specific equation of {Motion Coupled Cluster
Method}",
journal = j-IJQC,
volume = "108",
number = "12",
pages = "2097--2107",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21719",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 May 2008",
}
@Article{Szopa:2008:GSV,
author = "Katarzyna Szopa and Monika Musia{\l} and Stanis{\l}aw
A. Kucharski",
title = "Ground state and vertical excitation energies of the
diazene isomers with the coupled cluster method",
journal = j-IJQC,
volume = "108",
number = "12",
pages = "2108--2116",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21718",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 May 2008",
}
@Article{Li:2008:CCA,
author = "Xiangzhu Li and Josef Paldus",
title = "Coupled-cluster approach to spontaneous symmetry
breaking in molecules: {The} linear {N$_3$} radical",
journal = j-IJQC,
volume = "108",
number = "12",
pages = "2117--2127",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21746",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 May 2008",
}
@Article{Piecuch:2008:BMM,
author = "Piotr Piecuch and Jeffrey R. Gour and Marta W{\l}och",
title = "Biorthogonal method of moments of coupled-cluster
equations: {Alternative} derivation, further
considerations, and application to a model magnetic
system",
journal = j-IJQC,
volume = "108",
number = "12",
pages = "2128--2149",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21745",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Jun 2008",
}
@Article{Ilcin:2008:DCS,
author = "Michal Il{\v{c}}in and Vladim{\'\i}r Luke{\v{s}} and
Luk{\'a}{\v{s}} Bu{\v{c}}insk{\'y} and Viliam Laurinc
and Stanislav Biskupi{\v{c}}",
title = "On the diffusion coefficients and stability of {van
der Waals} complex {Hg} \ldots{} {N$_2$}",
journal = j-IJQC,
volume = "108",
number = "12",
pages = "2150--2158",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21744",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Apr 2008",
}
@Article{Sulka:2008:EAM,
author = "Martin {\v{S}}ulka and Michal Pito{\v{n}}{\'a}k and
Pavel Neogr{\'a}dy and Miroslav Urban",
title = "Electron affinity of the {O$_2$} molecule: {CCSD(T)}
calculations using the optimized virtual orbitals space
approach",
journal = j-IJQC,
volume = "108",
number = "12",
pages = "2159--2171",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21743",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 May 2008",
}
@Article{Flores:2008:NBS,
author = "Jes{\'u}s R. Flores",
title = "New benchmarks for the second-order correlation
energies of {Ne} and {Ar} through the finite element
{MP2} method",
journal = j-IJQC,
volume = "108",
number = "12",
pages = "2172--2177",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21742",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 May 2008",
}
@Article{Kowalski:2008:NCE,
author = "Karol Kowalski and Marat Valiev",
title = "Noniterative corrections to equation-of-motion
coupled-cluster excited state energies based on the
reduced method of moments of coupled cluster
equations",
journal = j-IJQC,
volume = "108",
number = "12",
pages = "2178--2190",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21741",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 May 2008",
}
@Article{Cencek:2008:UHA,
author = "Wojciech Cencek and Krzysztof Szalewicz",
title = "Ultra-high accuracy calculations for hydrogen molecule
and helium dimer",
journal = j-IJQC,
volume = "108",
number = "12",
pages = "2191--2198",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21740",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 May 2008",
}
@Article{Meissner:2008:CCC,
author = "Leszek Meissner",
title = "Coupled-cluster corrected {MR-CISD} method with
noniterative evaluation of connected triples",
journal = j-IJQC,
volume = "108",
number = "12",
pages = "2199--2210",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21739",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 May 2008",
}
@Article{Datta:2008:CSF,
author = "Dipayan Datta and Debashis Mukherjee",
title = "A compact spin-free combinatoric open-shell coupled
cluster theory applied to single-reference doublets",
journal = j-IJQC,
volume = "108",
number = "12",
pages = "2211--2222",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21738",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 May 2008",
}
@Article{Rozanska:2008:OCC,
author = "Xavier Rozanska and Joachim Sauer",
title = "Oxidative conversion of {C1--C3} alkanes by vanadium
oxide catalysts. {DFT} results and their accuracy",
journal = j-IJQC,
volume = "108",
number = "12",
pages = "2223--2229",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21737",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "9 May 2008",
}
@Article{Nalewajski:2008:UFI,
author = "Roman F. Nalewajski",
title = "Use of {Fisher} information in quantum chemistry",
journal = j-IJQC,
volume = "108",
number = "12",
pages = "2230--2252",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21752",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Jun 2008",
}
@Article{Karwowski:2008:SMI,
author = "Jacek Karwowski",
title = "A separable model of {N} interacting {Particles}",
journal = j-IJQC,
volume = "108",
number = "12",
pages = "2253--2260",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21751",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 May 2008",
}
@Article{Jaskolski:2008:CNS,
author = "W. Jask{\'o}lski and M. Pelc",
title = "Carbon nanotube superlattices in a magnetic field",
journal = j-IJQC,
volume = "108",
number = "12",
pages = "2261--2266",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21750",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 May 2008",
}
@Article{Chojnacki:2008:NCE,
author = "Henryk Chojnacki",
title = "Nondynamical correlation energy in model molecular
systems",
journal = j-IJQC,
volume = "108",
number = "12",
pages = "2267--2271",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21749",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Apr 2008",
}
@Article{Lindgren:2008:NPC,
author = "Ingvar Lindgren and Sten Salomonson and Daniel
Hedendahl",
title = "A numerical procedure for combined many-body-{QED}
calculations",
journal = j-IJQC,
volume = "108",
number = "12",
pages = "2272--2279",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21748",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 May 2008",
}
@Article{Kutzelnigg:2008:RCP,
author = "Werner Kutzelnigg",
title = "Relativistic corrections to the partial wave expansion
of two-electron atoms",
journal = j-IJQC,
volume = "108",
number = "12",
pages = "2280--2290",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21747",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 May 2008",
}
@Article{Pavanello:2008:ABO,
author = "Michele Pavanello and Mauricio Cafiero and Sergiy
Bubin and Ludwik Adamowicz",
title = "Accurate {Born--Oppenheimer} calculations of the
low-lying {c\,$^3 \Sigma $} and {a\,$^3 \Sigma $}
excited states of helium dimer",
journal = j-IJQC,
volume = "108",
number = "12",
pages = "2291--2298",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21757",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 May 2008",
}
@Article{Malli:2008:AEA,
author = "Gulzari L. Malli and Martin Siegert and David P.
Turner",
title = "All-electron all-virtual spinor space relativistic
coupled-cluster calculations for molecules of heavy
elements using contracted basis set: {Prediction} of
atomization energy of {PbH$_4$} *",
journal = j-IJQC,
volume = "108",
number = "12",
pages = "2299--2304",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21756",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 May 2008",
}
@Article{Canuto:2008:PPX,
author = "Sylvio Canuto and Carlos E. Bielchowsky",
title = "Preface: {Proceedings of the XIV Brazilian Symposium
of Theoretical Chemistry}",
journal = j-IJQC,
volume = "108",
number = "13",
pages = "2305--2305",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21831",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:22 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Jul 2008",
}
@Article{Salviano:2008:QRS,
author = "Lucas R. Salviano and Geraldo M. E. Silva and Jo{\~a}o
B. L. Martins and Ricardo Gargano",
title = "Quantum reactive study of a potential energy surface
obtained via genetic algorithm",
journal = j-IJQC,
volume = "108",
number = "13",
pages = "2306--2311",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21619",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Feb 2008",
}
@Article{Brescansin:2008:CSL,
author = "L. M. Brescansin and M.-T. Lee and L. E. Machado",
title = "A comparative study on low-energy elastic
electron-{NH$_x$} $ (x = 1, 2, 3)$ collisions",
journal = j-IJQC,
volume = "108",
number = "13",
pages = "2312--2317",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21607",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Feb 2008",
}
@Article{MagelaeSilva:2008:QMC,
author = "Geraldo {Magela e Silva} and Ricardo Gargano and
Washington B. da Silva and Luiz F. Roncaratti and Paulo
H. Acioli",
title = "Quantum {Monte Carlo} and genetic algorithm study of
the potential energy surface of the {H} molecule",
journal = j-IJQC,
volume = "108",
number = "13",
pages = "2318--2325",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21599",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Feb 2008",
}
@Article{Takahata:2008:IRE,
author = "Yuji Takahata",
title = "Inductive and resonance effects based on core-electron
binding energy shift",
journal = j-IJQC,
volume = "108",
number = "13",
pages = "2326--2333",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21605",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 Feb 2008",
}
@Article{Iglesias:2008:TDD,
author = "Rodrigo Sebastian Iglesias and Leandra Franciscato
Campo and Fabiano Severo Rodembusch and Valter
Stefani",
title = "Time-dependent {DFT-PCM} investigation of the
photophysics of {ESIPT}-exhibiting benzazole dyes",
journal = j-IJQC,
volume = "108",
number = "13",
pages = "2334--2339",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21700",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Jun 2008",
}
@Article{Guerra:2008:ISP,
author = "Antonio C. O. Guerra and Glaucio B. Ferreira and
S{\'e}rgio P. Machado and C{\'a}ssia C. Turci",
title = "Inner-shell photoabsorption spectroscopy of push--pull
{nitroanilines---Theoretical} and experimental studies
at {N} $ 1 s $ region",
journal = j-IJQC,
volume = "108",
number = "13",
pages = "2340--2357",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21618",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Feb 2008",
}
@Article{Dias:2008:ICR,
author = "Roberta P. Dias and Willian R. Rocha",
title = "Insertion and carbonylation reactions of styrene
promoted by {[HRh(CO)$_x$ --- (PMe$_3$)$_{3 - x}$] $ (x
= 1, 2)$} compounds: {A} theoretical investigation",
journal = j-IJQC,
volume = "108",
number = "13",
pages = "2358--2373",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21637",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Mar 2008",
}
@Article{Lopes:2008:EWF,
author = "Kelson C. Lopes and Wallace D. Fragoso and Mozart N.
Ramos and Arquimedes M. Pereira and Regiane C. M. U.
Ara{\'u}jo",
title = "Effects of wave function modifications on calculated
{H C} and {C C} stretching frequencies",
journal = j-IJQC,
volume = "108",
number = "13",
pages = "2374--2385",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21658",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Apr 2008",
}
@Article{Pickholz:2008:DNP,
author = "M{\'o}nica Pickholz and Leonardo Fernandes Fraceto and
Eneida de Paula",
title = "Distribution of neutral prilocaine in a phospholipid
bilayer: {Insights} from molecular dynamics
simulations",
journal = j-IJQC,
volume = "108",
number = "13",
pages = "2386--2391",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21767",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Jul 2008",
}
@Article{deAndrade:2008:CGS,
author = "M. D. de Andrade and K. C. Mundim and L. A. C.
Malbouisson",
title = "Convergence of the generalized simulated annealing
method with independent parameters for the acceptance
probability, visitation distribution, and temperature
functions",
journal = j-IJQC,
volume = "108",
number = "13",
pages = "2392--2397",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21736",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Jul 2008",
}
@Article{Kiametis:2008:RES,
author = "Alessandra S. Kiametis and F{\'a}bio M. Vieira and A.
L. A. Fonseca and Geraldo {M.e Silva} and Ricardo
Gargano",
title = "Rovibrational energies and spectroscopic constants of
the {H} system in the electronic states {1S $ \sigma $,
7 i $ \sigma $, 5 f $ \pi $, 5 g $ \pi $, 6 i $ \pi $,
and 6 i $ \varphi $}",
journal = j-IJQC,
volume = "108",
number = "13",
pages = "2398--2402",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21735",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Jun 2008",
}
@Article{Fuzo:2008:SGM,
author = "C. A. Fuzo and J. R. M. Castro and L. Degr{\`e}ve",
title = "Searching the global minimum of a peptide\slash
bilayer potential energy surface by fast heating and
cooling cycles of simulated annealing",
journal = j-IJQC,
volume = "108",
number = "13",
pages = "2403--2407",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21775",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Jun 2008",
}
@Article{deLazaro:2008:CND,
author = "Sergio de Lazaro and Francinete Ramos Campos and Edson
Rodrigues-Fo and Andersson Barison and Cristina Daolio
and Antonio G. Ferreira and Victor Polo and Elson Longo
and Juan Andr{\'e}s",
title = "Combined {$^{13}$C} {NMR} and {DFT\slash GIAO} studies
of the polyketides {Aurasperone A} and {Fonsecinone
A}",
journal = j-IJQC,
volume = "108",
number = "13",
pages = "2408--2416",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21699",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Jun 2008",
}
@Article{Rodrigues:2008:EPS,
author = "Eduardo F. F. Rodrigues and Eduardo L. de S{\'a} and
Roberto L. A. Haiduke",
title = "Electrostatic properties of small molecules by means
of atomic multipoles from the quantum theory of atoms
in molecules",
journal = j-IJQC,
volume = "108",
number = "13",
pages = "2417--2427",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21766",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Jul 2008",
}
@Article{Odashima:2008:EAL,
author = "Mariana M. Odashima and K. Capelle",
title = "Empirical analysis of the {Lieb--Oxford} bound in ions
and molecules",
journal = j-IJQC,
volume = "108",
number = "13",
pages = "2428--2432",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21677",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Jun 2008",
}
@Article{Morbec:2008:OPT,
author = "J. M. Morbec and K. Capelle",
title = "Orbital-polarization terms: {From} a phenomenological
to a first-principles description of orbital magnetism
in density-functional theory",
journal = j-IJQC,
volume = "108",
number = "13",
pages = "2433--2441",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21784",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Jul 2008",
}
@Article{deOliveiraNeto:2008:DPI,
author = "Pedro Henrique {de Oliveira Neto} and Wiliam {Ferreira
da Cunha} and Ricardo Gargano and Geraldo {Magela e
Silva}",
title = "Dynamics of photoexcitations with interchain coupling
in conjugated polymers",
journal = j-IJQC,
volume = "108",
number = "13",
pages = "2442--2447",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21650",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Jun 2008",
}
@Article{daCunha:2008:TEP,
author = "Wiliam {Ferreira da Cunha} and Pedro Henrique de
Oliveira Neto and Ricardo Gargano and Geraldo {Magela e
Silva}",
title = "Temperature effects on polaron stability in
polyacetylene",
journal = j-IJQC,
volume = "108",
number = "13",
pages = "2448--2453",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21798",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Jul 2008",
}
@Article{Morgon:2008:ACS,
author = "Nelson H. Morgon",
title = "Application of {CCSD(T)\slash (ECP + GCM)} for
studying gas-phase electron and proton affinities",
journal = j-IJQC,
volume = "108",
number = "13",
pages = "2454--2458",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21632",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Mar 2008",
}
@Article{Angelotti:2008:KAA,
author = "Wagner Fernando Delfino Angelotti and L{\'\i}via
Streit and Andr{\'e} Luiz {Da Fonseca} and Rog{\'e}rio
Custodio",
title = "Koopmans' approximation applied in atoms and diatomic
molecules using the diffusion quantum {Monte Carlo}
method",
journal = j-IJQC,
volume = "108",
number = "13",
pages = "2459--2466",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21667",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Apr 2008",
}
@Article{deAbreu:2008:DPI,
author = "Heitor Avelino de Abreu and Luciana Guimar{\~a}es and
H{\'e}lio Anderson Duarte",
title = "{DFT}\slash {PCM} investigation of the {Mn(II)}
chemical speciation in aqueous solution",
journal = j-IJQC,
volume = "108",
number = "13",
pages = "2467--2475",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21707",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Jun 2008",
}
@Article{Carvalho:2008:DSR,
author = "Edson F. V. Carvalho and Alessandra N. Barauna and
Francisco B. C. Machado and Orlando Roberto-Neto",
title = "{DFT} study for the reactions of {H} atoms with
{CH$_3$OH} and {C$_2$H$_5$OH}",
journal = j-IJQC,
volume = "108",
number = "13",
pages = "2476--2485",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21657",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Jun 2008",
}
@Article{DeAndrade:2008:ABS,
author = "M. D. {De Andrade} and M. A. C. Nascimento and K. C.
Mundim and A. M. C. Sobrinho and L. A. C. Malbouisson",
title = "Atomic basis sets optimization using the generalized
simulated annealing approach: {New} basis sets for the
first row elements",
journal = j-IJQC,
volume = "108",
number = "13",
pages = "2486--2498",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21666",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Jul 2008",
}
@Article{Marcal:2008:EOP,
author = "Nei Mar{\c{c}}al and Bernardo Laks",
title = "The electronic and optical properties of
oligo(trans-1,2-di(2-thienyl)-1,3-butadiene): {A}
theoretical study",
journal = j-IJQC,
volume = "108",
number = "13",
pages = "2499--2506",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21816",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Jul 2008",
}
@Article{deOliveiraNeto:2008:CLE,
author = "Pedro Henrique {de Oliveira Neto} and Wiliam {Ferreira
da Cunha} and Ricardo Gargano and Geraldo {Magela e
Silva}",
title = "Chain length effects on nonlinear excitation
transitions in {\em trans\/}-polyacetylene",
journal = j-IJQC,
volume = "108",
number = "13",
pages = "2507--2511",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21649",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Jun 2008",
}
@Article{Ferrao:2008:ESC,
author = "Luiz Fernando A. Ferr{\~a}o and Orlando Roberto-Neto
and Francisco B. C. Machado",
title = "Electronic structure of {CuX$^y$ (X $=$ B, C, N, O, F;
y = $ 0, + 1, - 1$)}",
journal = j-IJQC,
volume = "108",
number = "13",
pages = "2512--2522",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21733",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Jun 2008",
}
@Article{Borges:2008:SEA,
author = "E. Borges and G. G. Ferreira and J. P. Braga",
title = "Structures and energies of {Ar$_n$H$_2$O $ (n = 1 {\rm
- -}26)$} clusters using a nonrigid potential surface:
{A} molecular dynamics simulation",
journal = j-IJQC,
volume = "108",
number = "13",
pages = "2523--2529",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21631",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Mar 2008",
}
@Article{eSilva:2008:SSA,
author = "T{\^a}nia B. e Silva and Mariano A. Pereira and
Val{\'e}ria S. Malta and Edson S. Bento and Miguel A.
San-Miguel and Roberta L. Ziolli and Jo{\~a}o B. L.
Martins and Andre Sih and Carlton A. Taft",
title = "Study of the structure-activity relationship for
theoretical molecular descriptors using density
functional theory and chemometric methods in
cannabinoid metabolites",
journal = j-IJQC,
volume = "108",
number = "13",
pages = "2530--2539",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21696",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 May 2008",
}
@Article{deOliveira:2008:MPC,
author = "Heibbe C. B. de Oliveira and Cristiano S. Esteves and
Ricardo Gargano and Marco A. {Chaer Do Nascimento} and
Luiz A. C. Malbouisson and Kleber C. Mundim",
title = "Molecular properties calculations using the q-integral
method",
journal = j-IJQC,
volume = "108",
number = "13",
pages = "2540--2549",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21706",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 May 2008",
}
@Article{deAmorim:2008:TPT,
author = "Mauro B. de Amorim",
title = "Torsional profile of 2,2,2-trifluoroethanol: {A}
theoretical analysis with basis set extrapolation",
journal = j-IJQC,
volume = "108",
number = "13",
pages = "2550--2556",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21804",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Jul 2008",
}
@Article{Furlan:2008:SFS,
author = "Ana C. Furlan and Munir S. Skaf",
title = "Solvation of 5-fluorouracil in supercritical
{CO$_2$}",
journal = j-IJQC,
volume = "108",
number = "13",
pages = "2557--2563",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21676",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Jun 2008",
}
@Article{Brasil:2008:CST,
author = "Davi S. B. Brasil and Cl{\'a}udio N. Alves and Giselle
M. S. P. Guilhon and Adolfo H. Muller and Ricardo de S.
Secco and Gabriel Peris and Rosa Llusar",
title = "Crystal structure and theoretical study of {IR} and
{$^1$H} and {$^{13}$C} {NMR} spectra of cordatin, a
natural product with antiulcerogenic activity",
journal = j-IJQC,
volume = "108",
number = "13",
pages = "2564--2575",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21673",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Jun 2008",
}
@Article{DaSilva:2008:MMI,
author = "S. L. {Da Silva} and M. {Comar, Jr.} and K. M. T.
Oliveira and J. S. Chaar and E. R. M. Bezerra and A. K.
Calgarotto and P. A. Baldasso and C. L. Veber and J. A.
F. P. Villar and A. R. M. Oliveira and S. Marangoni",
title = "Molecular modeling of the inhibition of enzyme
{PLA$_2$} from snake venom by dipyrone and
1-phenyl-3-methyl-5-pyrazolone",
journal = j-IJQC,
volume = "108",
number = "13",
pages = "2576--2585",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21656",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Jun 2008",
}
@Article{Cardenas-Jiron:2008:TEN,
author = "Gloria I. C{\'a}rdenas-Jir{\'o}n and Cristhian
Berr{\'\i}os",
title = "Theoretical evidence of the {Ni(III)} participation in
the chlorophenol oxidation on tetrasulphonated nickel
phthalocyanine",
journal = j-IJQC,
volume = "108",
number = "13",
pages = "2586--2594",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21732",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Jun 2008",
}
@Article{Sobrinho:2008:MOE,
author = "A. M. C. Sobrinho and M. A. C. Nascimento and M. D. de
Andrade and L. A. C. Malbouisson",
title = "Molecular one-electron properties using the
multireference {Hartree--Fock CI} method",
journal = j-IJQC,
volume = "108",
number = "13",
pages = "2595--2602",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21672",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Jun 2008",
}
@Article{Guizado:2008:CSS,
author = "Teobaldo Cuya Guizado and Samuel da Rocha Pita and
Sonia R. Wanderley Louro and Pedro Geraldo Pascutti",
title = "Computational study of the solvation of protoporphyrin
{IX} and its {Fe$^{2+}$} complex",
journal = j-IJQC,
volume = "108",
number = "13",
pages = "2603--2607",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21695",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Jun 2008",
}
@Article{Pita:2008:SMD,
author = "Samuel Silva da Rocha Pita and T{\'a}cio Vin{\'\i}cio
Amorim Fernandes and Ernesto Raul Caffarena and Pedro
Geraldo Pascutti",
title = "Studies of molecular docking between fibroblast growth
factor and heparin using generalized simulated
annealing",
journal = j-IJQC,
volume = "108",
number = "13",
pages = "2608--2614",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21731",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Jun 2008",
}
@Article{Borges:2008:CCD,
author = "Itamar {Borges, Jr.}",
title = "Conformations and charge distributions of
diazocyclopropanes",
journal = j-IJQC,
volume = "108",
number = "13",
pages = "2615--2622",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21671",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Jun 2008",
}
@Article{Lemes:2008:PEF,
author = "N. H. T. Lemes and E. Borges and R. V. Sousa and J. P.
Braga",
title = "Potential energy function from differential
cross-section data: {An} inverse quantum scattering
theory approach",
journal = j-IJQC,
volume = "108",
number = "13",
pages = "2623--2627",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21701",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:22 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Jun 2008",
}
@Article{Tchougreeff:2008:I,
author = "Andrei L. Tchougr{\'e}eff",
title = "Introduction",
journal = j-IJQC,
volume = "108",
number = "14",
pages = "2629--2629",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21881",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:23 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Aug 2008",
}
@Article{Vitkovskaya:2008:TSM,
author = "Nadezhda M. Vitkovskaya and Elena Yu. Larionova and
Vladimir B. Kobychev and Natalia V. Kaempf and Boris A.
Trofimov",
title = "A theoretical study of methanol vinylation reaction
mechanism",
journal = j-IJQC,
volume = "108",
number = "14",
pages = "2630--2635",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21639",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:23 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Mar 2008",
}
@Article{Slanina:2008:CTI,
author = "Zden{\v{e}}k Slanina and Filip Uhl{\'\i}k and
Shyi-Long Lee and Ludwik Adamowicz and Shigeru Nagase",
title = "Computations on three isomers of {La@C$_{74}$}",
journal = j-IJQC,
volume = "108",
number = "14",
pages = "2636--2640",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21648",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:23 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Jul 2008",
}
@Article{Irgibaeva:2008:SSP,
author = "Irina Irgibaeva and Anuar Aldongarov and Nikolay
Barashkov and Thomas Schmedake",
title = "Study of spectral properties of
bis(1,10-phenanthroline) silicon hexacoordinated
complexes by density functional theory",
journal = j-IJQC,
volume = "108",
number = "14",
pages = "2641--2647",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21734",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:23 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Jul 2008",
}
@Article{Yuryeva:2008:DID,
author = "Elmira I. Yuryeva",
title = "{$ X_\alpha $-DVM} investigation of double water
molecule interactions with active sites of $ \alpha $-
and $ \beta $-subunits of hemoglobin",
journal = j-IJQC,
volume = "108",
number = "14",
pages = "2648--2656",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21624",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:23 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Mar 2008",
}
@Article{Abarenkov:2008:SSF,
author = "I. V. Abarenkov and S. N. Zagoulaev",
title = "Spin structure of the first order reduced density
matrix and spin-polarized states",
journal = j-IJQC,
volume = "108",
number = "14",
pages = "2657--2665",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21694",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:23 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 Jul 2008",
}
@Article{Yurenev:2008:SHA,
author = "P. V. Yurenev and A. V. Scherbinin and V. I.
Pupyshev",
title = "Shifts of the hydrogen atom in a cylindrical cavity",
journal = j-IJQC,
volume = "108",
number = "14",
pages = "2666--2677",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21787",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:23 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Jul 2008",
}
@Article{Balakina:2008:QCS,
author = "Marina Yu. Balakina and Olga D. Fominykh",
title = "The quantum-chemical study of small clusters of
organic chromophores: {Topological} analysis and
nonlinear optical properties",
journal = j-IJQC,
volume = "108",
number = "14",
pages = "2678--2692",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21820",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:23 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Jul 2008",
}
@Article{Balashov:2008:LMC,
author = "A. M. Balashov and A. Yu. Ermilov and A. V.
Scherbinin",
title = "Lithium mobility in complexes {Li[C$_n$]$_1$ $ (n = 5
{\rm - -}21)$}: {PES} analysis in different stationary
points",
journal = j-IJQC,
volume = "108",
number = "14",
pages = "2693--2699",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21730",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:23 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Jul 2008",
}
@Article{Irgibaeva:2008:REA,
author = "I. S. Irgibaeva and D. A. Birimzhanova and N. N.
Barashkov",
title = "Research of electronic absorption spectra of benzazols
derivatives by ab initio calculations",
journal = j-IJQC,
volume = "108",
number = "14",
pages = "2700--2710",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21819",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:23 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Jul 2008",
}
@Article{Yurenev:2008:HIE,
author = "P. V. Yurenev and A. V. Scherbinin and N. F.
Stepanov",
title = "Hybrid {Ab initio\slash EFP} approach for calculating
d-d absorption spectrum of {hexaammineruthenium(II)}
ion in aqueous solutions",
journal = j-IJQC,
volume = "108",
number = "14",
pages = "2711--2718",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21729",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:23 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Jul 2008",
}
@Article{Bokareva:2008:SDA,
author = "Olga S. Bokareva and Vadim A. Bataev and Vladimir I.
Pupyshev and Igor A. Godunov",
title = "Structure and dynamics of acrolein in lowest excited
$^{1, 3}$ (n, $ \pi $ *) electronic states: {The}
quantum-chemical study",
journal = j-IJQC,
volume = "108",
number = "14",
pages = "2719--2731",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21803",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:23 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Jul 2008",
}
@Article{Solkan:2008:MSD,
author = "V. N. Solkan and G. M. Zhidomirov",
title = "{MP2} study on decomposition of nitrous oxide on the
{Ga-ZSM-5}",
journal = j-IJQC,
volume = "108",
number = "14",
pages = "2732--2743",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21817",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:23 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Jul 2008",
}
@Article{Ohrn:2008:Ib,
author = "N. Y. {\"O}hrn and J. R. Sabin",
title = "Introduction",
journal = j-IJQC,
volume = "108",
number = "15",
pages = "2745--2745",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21889",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:23 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Sep 2008",
}
@Article{Chun:2008:TSP,
author = "Paul W. Chun",
title = "The thermal set point of water vapor and life in the
condensed state",
journal = j-IJQC,
volume = "108",
number = "15",
pages = "2746--2755",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21778",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:23 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 Jul 2008",
}
@Article{Pan:2008:NPF,
author = "Xiao-Yin Pan and Viraht Sahni",
title = "New perspectives on the fundamental theorem of density
functional theory",
journal = j-IJQC,
volume = "108",
number = "15",
pages = "2756--2762",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21826",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:23 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 Jul 2008",
}
@Article{Kimani:2008:CSW,
author = "Peter Kimani and Preston Jones and Peter Winkler",
title = "Correlation studies in weakly confining quantum dot
potentials",
journal = j-IJQC,
volume = "108",
number = "15",
pages = "2763--2769",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21827",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:23 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 Jul 2008",
}
@Article{Murray:2008:SHH,
author = "Jane S. Murray and Pat Lane and Peter Politzer",
title = "Simultaneous $ \sigma $-hole and hydrogen bonding by
sulfur- and selenium-containing heterocycles",
journal = j-IJQC,
volume = "108",
number = "15",
pages = "2770--2781",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21753",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:23 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Jul 2008",
}
@Article{Crecca:2008:UDB,
author = "Christina R. Crecca and Adrian E. Roitberg",
title = "Using distances between $ \alpha $-carbons to predict
protein structure",
journal = j-IJQC,
volume = "108",
number = "15",
pages = "2782--2792",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21769",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:23 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 Jul 2008",
}
@Article{Crecca:2008:URA,
author = "Christina Crecca and Adrian E. Roitberg",
title = "Using the {Rosetta} algorithm and selected
inter-residue distances to predict protein structure",
journal = j-IJQC,
volume = "108",
number = "15",
pages = "2793--2802",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21768",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:23 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Aug 2008",
}
@Article{Atodiresei:2008:IMN,
author = "N. Atodiresei and V. Caciuc and H. H{\"o}lscher and S.
Bl{\"u}gel",
title = "Ab initio modeling of noncontact atomic force
microscopy imaging of benzene on {Cu(110)} surface",
journal = j-IJQC,
volume = "108",
number = "15",
pages = "2803--2812",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21793",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:23 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 Jul 2008",
}
@Article{Alexander:2008:EQO,
author = "S. A. Alexander and R. L. Coldwell",
title = "Electric quadrupole oscillator strengths of helium",
journal = j-IJQC,
volume = "108",
number = "15",
pages = "2813--2818",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21805",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:23 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 Jul 2008",
}
@Article{Squire:2008:PPI,
author = "Richard H. Squire and Norman H. March",
title = "Preformed pair induced quantum phase transition in
fulleride superconductivity",
journal = j-IJQC,
volume = "108",
number = "15",
pages = "2819--2836",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21799",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:23 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 Aug 2008",
}
@Article{Weiner:2008:SSE,
author = "B. Weiner",
title = "Some simple explicit examples of correlated
one-electron theory and density matrix functionals",
journal = j-IJQC,
volume = "108",
number = "15",
pages = "2837--2848",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21842",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:23 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Aug 2008",
}
@Article{Seybold:2008:APK,
author = "Paul G. Seybold",
title = "Analysis of the {pK$_a$ s} of aliphatic amines using
quantum chemical descriptors",
journal = j-IJQC,
volume = "108",
number = "15",
pages = "2849--2855",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21809",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:23 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 Jul 2008",
}
@Article{Onishi:2008:HDS,
author = "Taku Onishi",
title = "The hybrid-{DFT} study on bandgap estimation for the
perovskite-type titanium oxide of {SrTiO$_3$}",
journal = j-IJQC,
volume = "108",
number = "15",
pages = "2856--2861",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21869",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:23 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Aug 2008",
}
@Article{Dolgounitcheva:2008:VSR,
author = "O. Dolgounitcheva and R. Flores-Moreno and V. G.
Zakrzewski and J. V. Ortiz",
title = "Virtual space reduction in quasi-particle electron
propagator calculations: {Applications} to polycyclic
aromatic hydrocarbons",
journal = j-IJQC,
volume = "108",
number = "15",
pages = "2862--2869",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21821",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:23 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 Jul 2008",
}
@Article{Purqon:2008:SPS,
author = "Acep Purqon and Hidemi Nagao and Kiyoshi Nishikawa",
title = "Synchronization patterns in spaghetti-like
nanoclusters",
journal = j-IJQC,
volume = "108",
number = "15",
pages = "2870--2880",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21844",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:23 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Aug 2008",
}
@Article{Kitagawa:2008:TSE,
author = "Y. Kitagawa and M. Shoji and T. Saito and Y. Nakanishi
and K. Koizumi and T. Kawakami and M. Okumura and K.
Yamaguchi",
title = "Theoretical studies on effects of hydrogen bonds
attaching to cysteine ligands on {4Fe-4S} clusters",
journal = j-IJQC,
volume = "108",
number = "15",
pages = "2881--2887",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21843",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:23 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Aug 2008",
}
@Article{Okumura:2008:DSH,
author = "Mitsutaka Okumura and Masahiro Kinoshita and Hirotaka
Yabushita and Yasutaka Kitagawa and Takashi Kawakami
and Kizashi Yamaguchi",
title = "{DFT} study for the heterojunction effect in the
precious metal clusters",
journal = j-IJQC,
volume = "108",
number = "15",
pages = "2888--2895",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21841",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:23 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 Aug 2008",
}
@Article{Jayasekera:2008:EPB,
author = "Thushari Jayasekera and Pavan K. Pillalamarri and J.
W. Mintmire and V. Meunier",
title = "Effect of phase-breaking events on electron transport
in mesoscopic and nanodevices",
journal = j-IJQC,
volume = "108",
number = "15",
pages = "2896--2905",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21834",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:23 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Aug 2008",
}
@Article{Pena:2008:PDM,
author = "J. J. Pe{\~n}a and G. Ovando and J. Morales and J.
Garc{\'I}a-Ravelo and C. Pacheco-Garc{\'\i}a",
title = "Position-dependent mass {Schr{\"o}dinger} equations
allowing harmonic oscillator {(HO)} eigenvalues",
journal = j-IJQC,
volume = "108",
number = "15",
pages = "2906--2913",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21879",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:23 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Aug 2008",
}
@Article{Compaan:2008:CDH,
author = "Katherine Compaan and Robert Vergenz and Paul {Von
Rague Schleyer} and Isis Arreguin",
title = "Carbon-donated hydrogen bonding: {Electrostatics},
frequency shifts, directionality, and bifurcation",
journal = j-IJQC,
volume = "108",
number = "15",
pages = "2914--2923",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21811",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:23 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 Jul 2008",
}
@Article{Tanaka:2008:DMD,
author = "Genzo Tanaka and Charles Weatherford",
title = "Decomposition mechanisms of dinitrotoluene",
journal = j-IJQC,
volume = "108",
number = "15",
pages = "2924--2934",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21849",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:23 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Aug 2008",
}
@Article{Sugimori:2008:DSI,
author = "K. Sugimori and H. Kawabe and H. Nagao and K.
Nishikawa",
title = "A {DFT} study of infrared spectrum of sphingomyelin
lipid molecule with calcium cation",
journal = j-IJQC,
volume = "108",
number = "15",
pages = "2935--2942",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21858",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:23 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Aug 2008",
}
@Article{Jayasekera:2008:FPS,
author = "Thushari Jayasekera and B. A. Landis and J. W.
Mintmire",
title = "First-principles simulations of chiral double-wall
carbon nanotubes",
journal = j-IJQC,
volume = "108",
number = "15",
pages = "2943--2949",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21888",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:23 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Aug 2008",
}
@Article{Shoji:2008:TCBb,
author = "Mitsuo Shoji and Hiroshi Isobe and Toru Saito and
Yasutaka Kitagawa and Shusuke Yamanaka and Takashi
Kawakami and Mitsutaka Okumura and Kizashi Yamaguchi",
title = "Theory of chemical bonds in metalloenzymes {XI}:
{Full} geometry optimization and vibration analysis of
porphyrin iron-oxo species",
journal = j-IJQC,
volume = "108",
number = "15",
pages = "2950--2965",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21868",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:23 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Sep 2008",
}
@Article{Nishihara:2008:RBS,
author = "S. Nishihara and S. Yamanaka and T. Ukai and K. Nakata
and K. Kusakabe and Y. Yonezawa and H. Nakamura and T.
Takada and K. Yamaguchi",
title = "Resonating broken symmetry {CI} approach for
ion-radical systems: {Comparison} with {UHF},
{hybrid-DFT}, and {CASSCF-DFT}",
journal = j-IJQC,
volume = "108",
number = "15",
pages = "2966--2977",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21891",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:23 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Sep 2008",
}
@Article{Huix-Rotllant:2008:COS,
author = "Miquel Huix-Rotllant and Ajanta Deka and Alexei V.
Matveev and Sergey I. Bosko and Lyudmila V. Moskaleva
and Notker R{\"o}sch",
title = "Characterization of optical spectra of interacting
systems: {Application} to oxide-supported metal
clusters",
journal = j-IJQC,
volume = "108",
number = "15",
pages = "2978--2990",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21853",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:23 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Aug 2008",
}
@Article{Isobe:2008:EHF,
author = "Hiroshi Isobe and Satomichi Nishihara and Mitsuo Shoji
and Shusuke Yamanaka and Jiro Shimada and Masayuki
Hagiwara and Kizashi Yamaguchi",
title = "Extended {Hartree--Fock} theory of chemical reactions.
{VIII}. {Hydroxylation} reactions by {P450}",
journal = j-IJQC,
volume = "108",
number = "15",
pages = "2991--3009",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21874",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:23 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Aug 2008",
}
@Article{Albert:2008:SXC,
author = "Victor V. Albert and John R. Sabin and Frank E.
Harris",
title = "Simulations of {Xe@C$_{60}$} collisions with graphitic
films",
journal = j-IJQC,
volume = "108",
number = "15",
pages = "3010--3015",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21836",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:23 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Aug 2008",
}
@Article{Yamaguchi:2008:BHM,
author = "K. Yamaguchi and S. Yamanaka and H. Isobe and M.
Hagihara and D. Yamaki and M. Nishihara and Y. Kitagawa
and T. Kawakami and M. Okumura",
title = "{N}-bands {Hubbard} models. {IV}. {Comparisons} of
electron- or hole-doped quaternary oxypictides {LaOMPn}
superconductors with cuprates",
journal = j-IJQC,
volume = "108",
number = "15",
pages = "3016--3041",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21840",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:02:23 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Aug 2008",
}
@Article{Pinchon:2008:NEL,
author = "Didier Pinchon and Philip E. Hoggan and Frank E.
Harris",
title = "A new expansion of the leaky aquifer function",
journal = j-IJQC,
volume = "108",
number = "15",
pages = "3042--3046",
month = "????",
year = "2008",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21448;
https://doi.org/10.1002/qua.21835",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
MRclass = "86A05 80A20 33C10 82B80",
bibdate = "Sat Oct 1 14:02:23 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/bibnet/authors/h/harris-frank-e.bib;
https://www.math.utah.edu/pub/tex/bib/elefunt.bib;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
ZMnumber = "Zbl 1189.86005",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Aug 2008",
}
@Article{Leszczynski:2009:P,
author = "Jerzy Leszczynski",
title = "Preface",
journal = j-IJQC,
volume = "109",
number = "1",
pages = "1--2",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21921",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:44 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Oct 2008",
}
@Article{Politzer:2009:CEE,
author = "Peter Politzer and Jane S. Murray",
title = "Computed effects of electric fields upon the
{C\bond{}NO$_2$} and {N\bond{}NO$_2$} bonds of
nitromethane and dimethylnitramine",
journal = j-IJQC,
volume = "109",
number = "1",
pages = "3--7",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21663",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:44 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Aug 2008",
}
@Article{Podolyan:2009:MVT,
author = "Yevgeniy Podolyan and Jerzy Leszczynski",
title = "{MaSK}: {A} visualization tool for teaching and
research in computational chemistry",
journal = j-IJQC,
volume = "109",
number = "1",
pages = "8--16",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21662",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:44 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 Aug 2008",
}
@Article{Paukku:2009:SHA,
author = "Yuliya Paukku and Bakhtiyor Rasulev and Vladimir Syrov
and Zainab Khushbaktova and Jerzy Leszczynski",
title = "Structure-hepatoprotective activity relationship study
of sesquiterpene lactones: {A QSAR} analysis",
journal = j-IJQC,
volume = "109",
number = "1",
pages = "17--27",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21647",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:44 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Mar 2008",
}
@Article{Kochikov:2009:NAC,
author = "I. V. Kochikov and G. M. Kuramshina and A. V.
Stepanova",
title = "New approach for the correction of {Ab} initio
molecular force fields in cartesian coordinates",
journal = j-IJQC,
volume = "109",
number = "1",
pages = "28--33",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21728",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:44 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Aug 2008",
}
@Article{Pratt:2009:CSS,
author = "Lawrence M. Pratt and Darrel Jones and Andrea Sease
and Donta Busch and Emmanuel Faluade and Son C. Nguyen
and Bui T. Thanh",
title = "Calculation of the solvation state of organolithium
compounds: {Effects} of basis sets and electron
correlation methods",
journal = j-IJQC,
volume = "109",
number = "1",
pages = "34--42",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21772",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:44 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 Aug 2008",
}
@Article{Fayton:2009:PES,
author = "Floyd A. {Fayton, Jr.} and Ainsley A. Gibson and John
A. W. Harkless",
title = "Prediction of excited state energies for molecular
nitrogen using quantum {Monte Carlo} methods",
journal = j-IJQC,
volume = "109",
number = "1",
pages = "43--49",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21765",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:44 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Aug 2008",
}
@Article{Lopes:2009:RSQ,
author = "Pedro E. M. Lopes and Eugene Demchuk and Alexander D.
{Mackerell, Jr.}",
title = "Reconstruction of the (011) surface on $ \alpha
$-quartz: {A} semiclassical {Ab} initio molecular
dynamics study",
journal = j-IJQC,
volume = "109",
number = "1",
pages = "50--64",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21726",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:44 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Aug 2008",
}
@Article{Sygula:2009:SCC,
author = "Andrzej Sygula and Svein Saeb{\o}",
title = "$ \pi $-$ \pi $ {Stacking} of curved carbon networks:
{The} corannulene dimer",
journal = j-IJQC,
volume = "109",
number = "1",
pages = "65--72",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21794",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:44 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Aug 2008",
}
@Article{Cui:2009:ISD,
author = "Jun Cui and Keith Battle and Andrzej Wierzbicki and
Jeffry D. Madura",
title = "Investigations of structure and dynamics of water
solvation of the type {I} antifreeze protein",
journal = j-IJQC,
volume = "109",
number = "1",
pages = "73--80",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21857",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:44 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Aug 2008",
}
@Article{Huang:2009:CMI,
author = "Ming-Ju Huang and Zhe Quan and Yi-Ming Liu",
title = "Computational modeling of inclusion complexes of $
\beta $-cyclodextrin with enantiomers of salsolinol,
{$N$}-methyl-salsolinol, and
1-benzyl-tetrahydroisoquinoline",
journal = j-IJQC,
volume = "109",
number = "1",
pages = "81--90",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21852",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:44 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Aug 2008",
}
@Article{ElSohly:2009:CPC,
author = "Adel M. ElSohly and Gregory S. Tschumper",
title = "Comparison of polarization consistent and correlation
consistent basis sets for noncovalent interactions",
journal = j-IJQC,
volume = "109",
number = "1",
pages = "91--96",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21876",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:44 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Sep 2008",
}
@Article{Sumpter:2009:TES,
author = "Bobby G. Sumpter and Jingsong Huang and Vincent
Meunier and Jose M. Romo-Herrera and Eduardo Cruz-Silva
and Humberto Terrones and Mauricio Terrones",
title = "A theoretical and experimental study on manipulating
the structure and properties of carbon nanotubes using
substitutional dopants",
journal = j-IJQC,
volume = "109",
number = "1",
pages = "97--118",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21893",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:44 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 Sep 2008",
}
@Article{Holmes:2009:TSI,
author = "Tiffani M. Holmes and Jacek Doskocz and Terrance
Wright and Glake A. Hill",
title = "Theoretical study of interactions between cysteine and
perfluoropropanoic acid in gas and aqueous phase",
journal = j-IJQC,
volume = "109",
number = "1",
pages = "119--123",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21892",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:44 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Sep 2008",
}
@Article{Randazzo:2009:DSM,
author = "J. M. Randazzo and A. L. Frapiccini and F. D.
Colavecchia and G. Gasaneo",
title = "Discrete sets of many-body {Sturmians}",
journal = j-IJQC,
volume = "109",
number = "2",
pages = "125--134",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21686",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:44 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Aug 2008",
}
@Article{Pinchon:2009:GAE,
author = "Didier Pinchon and Philip E. Hoggan",
title = "{Gaussian} approximation of exponential type orbitals
based on {$B$} functions",
journal = j-IJQC,
volume = "109",
number = "2",
pages = "135--144",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21705",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:44 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 May 2008",
}
@Article{Zhang:2009:TCT,
author = "Tian-Yi Zhang and Neng-Wu Zheng and Dong-Xia Ma",
title = "Theoretical calculations of transition probabilities
and oscillator strengths for {Ti III} and {Ti IV}",
journal = j-IJQC,
volume = "109",
number = "2",
pages = "145--159",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21773",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:44 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Aug 2008",
}
@Article{Firouzi:2009:CEI,
author = "Rohoullah Firouzi and Mansour Zahedi",
title = "Conclusive evidence on the insensitivity of additive
rules to the combinational details of exchange and
correlation functional in hybrid {DFT} methods",
journal = j-IJQC,
volume = "109",
number = "2",
pages = "160--170",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21714",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:44 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Jul 2008",
}
@Article{Kuganathan:2009:LIC,
author = "Navaratnarajah Kuganathan and Jennifer C. Green",
title = "{$1$D} lead iodide crystals encapsulated within single
walled carbon nanotubes",
journal = j-IJQC,
volume = "109",
number = "2",
pages = "171--175",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21764",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:44 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Aug 2008",
}
@Article{Guseinov:2009:UNS,
author = "I. I. Guseinov and M. Ert{\"u}rk",
title = "Use of noninteger n-{Slater} type orbitals in combined
{Hartree--Fock--Roothaan} theory for calculation of
isoelectronic series of atoms {Be} to {Ne}",
journal = j-IJQC,
volume = "109",
number = "2",
pages = "176--184",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21760",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:44 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Aug 2008",
}
@Article{Singh:2009:CQS,
author = "R. K. Singh and A. K. R. Khan and V. K. Sahu and P. P.
Singh",
title = "Comparative {QSTR} study of a series of alcohol
derivatives against {Tetrahymena} pyriformis",
journal = j-IJQC,
volume = "109",
number = "2",
pages = "185--195",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21790",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:44 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Aug 2008",
}
@Article{Tsyshevsky:2009:MEP,
author = "Roman V. Tsyshevsky and Guzel G. Garifzianova and
Alexander G. Shamov and Grigorii M. Khrapkovskii",
title = "Methane elimination from n-pentane",
journal = j-IJQC,
volume = "109",
number = "2",
pages = "196--201",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21786",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:44 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Aug 2008",
}
@Article{Shi:2009:ISP,
author = "De-Heng Shi and Ben-Hai Yu and Jin-Ping Zhang and
Yu-Fang Liu and Zheng-He Zhu",
title = "Investigations on spectroscopic properties of
{ND(X\,$^3 \Sigma^-$)} radical using coupled-cluster
theory in combination with the correlation-consistent
quintuple basis set augmented with diffuse functions",
journal = j-IJQC,
volume = "109",
number = "2",
pages = "202--209",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21802",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:44 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Aug 2008",
}
@Article{Herman:2009:DMP,
author = "Mark S. Herman and George A. Hagedorn",
title = "Does {M{\o}ller--Plesset} perturbation theory
converge? {A} look at two-electron systems",
journal = j-IJQC,
volume = "109",
number = "2",
pages = "210--225",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21763",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:44 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Aug 2008",
}
@Article{Guohua:2009:TSS,
author = "Zhang Guohua and Zhao Yongfang and Hao Fengyou and
Zhang Pingxia and Song Xiudan",
title = "Theoretical study on structures and stabilities of
{N$_4$X (X $=$ O, S, Se, Te)} series",
journal = j-IJQC,
volume = "109",
number = "2",
pages = "226--235",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21796",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:44 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Aug 2008",
}
@Article{Korek:2009:TES,
author = "M. Korek and S. Kontar and F. Taher-Mansour and A. R.
Allouche",
title = "Theoretical electronic structure of the molecule
{ScI}",
journal = j-IJQC,
volume = "109",
number = "2",
pages = "236--242",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21779",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:44 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Aug 2008",
}
@Article{Monaco:2009:ASO,
author = "Guglielmo Monaco and Riccardo Zanasi",
title = "On the analysis of some orbital contributions to the
current density in circulenes",
journal = j-IJQC,
volume = "109",
number = "2",
pages = "243--249",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21727",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:44 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Aug 2008",
}
@Article{Malaspina:2009:IAM,
author = "Thaciana Malaspina and Luciano T. Costa and Eudes E.
Fileti",
title = "Ab initio analysis of monomers and dimers of
trialkylphosphine oxides: {Structural} and
thermodynamic stability",
journal = j-IJQC,
volume = "109",
number = "2",
pages = "250--258",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21754",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:44 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Aug 2008",
}
@Article{Quinet:2009:PCW,
author = "O. Quinet and E. Deumens and Y. {\"O}hrn",
title = "Proton collisions with the water dimer at {keV}
energies",
journal = j-IJQC,
volume = "109",
number = "2",
pages = "259--265",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21771",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:44 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "1 Aug 2008",
}
@Article{Yang:2009:TSSa,
author = "Yong Yang",
title = "Theoretical study of the {SH\dottedbond{}O}
blue-shifted hydrogen bond",
journal = j-IJQC,
volume = "109",
number = "2",
pages = "266--274",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21691",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:44 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Aug 2008",
}
@Article{Ruangpornvisuti:2009:DST,
author = "Vithaya Ruangpornvisuti",
title = "A {DFT} study of transformation of nitrosothiol
isomers and their decomposition to nitric oxide in gas
phase",
journal = j-IJQC,
volume = "109",
number = "2",
pages = "275--284",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21808",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:44 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Aug 2008",
}
@Article{Campos:2009:BSC,
author = "C. T. Campos and F. E. Jorge",
title = "Basis set convergence of electric properties in {HF}
and {DFT} calculations of nucleic acid bases",
journal = j-IJQC,
volume = "109",
number = "2",
pages = "285--293",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21792",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:44 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Aug 2008",
}
@Article{Sadlej-Sosnowska:2009:TED,
author = "Nina Sadlej-Sosnowska",
title = "Transfer of electron density as a result of hydrogen
bond formation",
journal = j-IJQC,
volume = "109",
number = "2",
pages = "294--300",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21781",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:44 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Aug 2008",
}
@Article{Shainyan:2009:PSI,
author = "Bagrat A. Shainyan and Natalia F. Lazareva",
title = "{PO $ \rightarrow $ Si} intramolecular coordination in
the derivatives of 1,4-phosphasilacyclohexane
1-oxides",
journal = j-IJQC,
volume = "109",
number = "2",
pages = "301--307",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21788",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:44 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Jul 2008",
}
@Article{Bai:2009:CSS,
author = "Fu-Quan Bai and Xin Zhou and Tao Liu and Guang-Jin
Zhao and Jian-Po Zhang and Hong-Xing Zhang",
title = "Computational studies on the spectroscopic properties
of the 2-pyridylpyrazolate-based {platinum(II)}
complexes with modified pyrazolate fragment",
journal = j-IJQC,
volume = "109",
number = "2",
pages = "308--319",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21791",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:44 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Aug 2008",
}
@Article{Yang:2009:PTC,
author = "Gang Yang and Xiaomin Wu and Yuangang Zu and Chengbu
Liu and Yujie Fu and Lijun Zhou",
title = "Proton transfer at the carboxylic sites of amino
acids: {A} single water molecule catalyzed process",
journal = j-IJQC,
volume = "109",
number = "2",
pages = "320--327",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21797",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:44 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Aug 2008",
}
@Article{Avci:2009:TAV,
author = "Davut Avci and Yusuf Atalay",
title = "Theoretical analysis of vibrational spectra and
scaling-factor of 2-aryl-1,3,4-oxadiazole derivatives",
journal = j-IJQC,
volume = "109",
number = "2",
pages = "328--341",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21789",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:44 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Aug 2008",
}
@Article{Jia:2009:TSM,
author = "Zhongfeng Jia and Shengyu Feng and Enfeng Song and
Wenyan Sun and Lixiao Cong",
title = "Theoretical study on the mechanism for the thermal
rearrangement reactions of 2-silylethyl acetate
{H$_3$SiCH$_2$CH$_2$OCOCH$_3$}",
journal = j-IJQC,
volume = "109",
number = "2",
pages = "342--348",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21801",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:44 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Aug 2008",
}
@Article{Chen:2009:SDS,
author = "Liang Chen and Can Xu and Xiaofang Zhang and Chuan
Cheng and Tao Zhou",
title = "Size dependent structural and electronic properties of
{MgO} nanotube clusters",
journal = j-IJQC,
volume = "109",
number = "2",
pages = "349--356",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21762",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:44 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Aug 2008",
}
@Article{Bauschlicher:2009:CBE,
author = "Charles W. {Bauschlicher, Jr.}",
title = "Convergence of the binding energy of oxygen on
{Cu(100)}: {A} cautionary tale for computational
chemists using periodic bound conditions",
journal = j-IJQC,
volume = "109",
number = "2",
pages = "357--361",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21761",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:44 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Aug 2008",
}
@Article{Zhou:2009:TSR,
author = "Hongwei Zhou and Zhiqiang Zhang and Hon-Yeung Cheung",
title = "Theoretical study on the reactive sites and
intramolecular interactions in taxol and its four
analogues",
journal = j-IJQC,
volume = "109",
number = "2",
pages = "362--372",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21712",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:44 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Aug 2008",
}
@Article{Hansen:2009:MET,
author = "M. B. Hansen and H. J. A. Jensen and F. Jensen",
title = "Modeling enzymatic transition states by force field
methods",
journal = j-IJQC,
volume = "109",
number = "2",
pages = "373--383",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21782",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:44 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Aug 2008",
}
@Article{Frolov:2009:EEF,
author = "Alexei M. Frolov and Vedene H. {Smith, Jr.}",
title = "Erratum: {Exact} finite series for the few-body
auxiliary functions",
journal = j-IJQC,
volume = "109",
number = "2",
pages = "384--384",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21897",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:44 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc1990.bib;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
note = "See \cite{Frolov:1997:EFS}.",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Sep 2008",
}
@Article{Alexander:2009:VMW,
author = "S. A. Alexander and R. L. Coldwell",
title = "Visualizing molecular wavefunctions using {Monte
Carlo} methods",
journal = j-IJQC,
volume = "109",
number = "3",
pages = "385--400",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21774",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:45 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Sep 2008",
}
@Article{Tokmachev:2009:EGH,
author = "A. M. Tokmachev and M. A. Robb",
title = "Efficient generation of {Heisenberg Hamiltonian}
matrices for {VB} calculations of potential energy
surfaces",
journal = j-IJQC,
volume = "109",
number = "3",
pages = "401--413",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21815",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Sep 2008",
}
@Article{Shilyaeva:2009:RRB,
author = "Ksenia Shilyaeva and Nils Elander and Evgeny
Yarevsky",
title = "The role of resonances in building cross sections:
{The Mittag-Leffler} expansion in a two-channel
scattering",
journal = j-IJQC,
volume = "109",
number = "3",
pages = "414--424",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21807",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Sep 2008",
}
@Article{Nalewajski:2009:CBD,
author = "Roman F. Nalewajski",
title = "Chemical bond descriptors from molecular information
channels in orbital resolution",
journal = j-IJQC,
volume = "109",
number = "3",
pages = "425--440",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21837",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Sep 2008",
}
@Article{Kong:2009:CBF,
author = "Liguo Kong",
title = "Connection between a few {Jeziorski-Monkhorst}
ansatz-based methods",
journal = j-IJQC,
volume = "109",
number = "3",
pages = "441--447",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21822",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Sep 2008",
}
@Article{Long:2009:DSH,
author = "Qingping Long and Hongbing Ji and Shushen Lv",
title = "{DFT} study on the hydrogen bonds of
phenol--cyclohexanone and {phenol--H$_2$O$_2$} in the
{Baeyer--Villiger} oxidation",
journal = j-IJQC,
volume = "109",
number = "3",
pages = "448--458",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21848",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Sep 2008",
}
@Article{Elander:2009:CQN,
author = "Nils Elander and Sergey B. Levin and Evgeny Yarevsky",
title = "Convergence and quantum number assignment studies of
rovibrational eigenstates in a model of predissociating
{NeICl} {van der Waals} complex",
journal = j-IJQC,
volume = "109",
number = "3",
pages = "459--468",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21829",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Sep 2008",
}
@Article{Mondal:2009:SSC,
author = "Bhaskar Mondal and Narayan C. Bera and Abhijit K.
Das",
title = "Stability, spectroscopic constants, and dissociation
of {CO$^{2+}$}: {A} theoretical study",
journal = j-IJQC,
volume = "109",
number = "3",
pages = "469--476",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21847",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Sep 2008",
}
@Article{Mendizabal:2009:TSE,
author = "Fernando Mendizabal and Darwin Burgos and Claudio
Olea-Azar",
title = "Theoretical study of electronic spectra of {[Pt$_3$ ($
\mu $-CO)$_3$ (CO)$_3$]} $ (n = 3 {\rm - -}5)$
complexes",
journal = j-IJQC,
volume = "109",
number = "3",
pages = "477--482",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21833",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Sep 2008",
}
@Article{Issaoui:2009:AET,
author = "Noureddine Issaoui and Najeh Rekik and Brahim Oujia
and Marek J. W{\'o}jcik",
title = "Anharmonic effects on theoretical {IR} line shapes of
medium strong {H(D)} bonds",
journal = j-IJQC,
volume = "109",
number = "3",
pages = "483--499",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21839",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Sep 2008",
}
@Article{Minaev:2009:QCS,
author = "Boris F. Minaev and Valentina A. Minaeva and Yurij V.
Evtuhov",
title = "Quantum-chemical study of the singlet oxygen
emission",
journal = j-IJQC,
volume = "109",
number = "3",
pages = "500--515",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21783",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Aug 2008",
}
@Article{Li:2009:CMS,
author = "Yumin Li",
title = "{CCSD}({T}) and {MRCI} studies on the ground and
excited states of {BrOClO} and {ClOBrO}",
journal = j-IJQC,
volume = "109",
number = "3",
pages = "516--525",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21770",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Aug 2008",
}
@Article{Fang:2009:DFS,
author = "Hua Fang and Shu-Guang Wang and Xiao-Gang Zhang",
title = "Density functional study of aurophilic interaction in
{Cl(AuPH$_3$)} and in its dimerization",
journal = j-IJQC,
volume = "109",
number = "3",
pages = "526--533",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21810",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Sep 2008",
}
@Article{Politzer:2009:CDE,
author = "Peter Politzer and Jane S. Murray and Pat Lane",
title = "Computational determination of effects of electric
fields upon ``trigger linkages'' of prototypical
energetic molecules",
journal = j-IJQC,
volume = "109",
number = "3",
pages = "534--539",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21800",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Sep 2008",
}
@Article{Kuchitsu:2009:EMI,
author = "T. Kuchitsu and J. Okuda and M. Tachikawa",
title = "Evaluation of molecular integral of {Cartesian
Gaussian} type basis function with complex-valued
center coordinates and exponent via the
{McMurchie--Davidson} recursion formula, and its
application to electron dynamics",
journal = j-IJQC,
volume = "109",
number = "3",
pages = "540--548",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21813",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Sep 2008",
}
@Article{Grein:2009:GLL,
author = "Friedrich Grein",
title = "Ground and low-lying excited {C$_{2v}$} states of
{FeO$_2$} --- {A} challenge to computational methods",
journal = j-IJQC,
volume = "109",
number = "3",
pages = "549--558",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21855",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Sep 2008",
}
@Article{Kaur:2009:SEH,
author = "Damanjit Kaur and Rupinder Preet Kaur and Ruchi
Kohli",
title = "Substituent effect on {N H} bond dissociation
enthalpies of amines and amides: {A} theoretical
study",
journal = j-IJQC,
volume = "109",
number = "3",
pages = "559--568",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21824",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Sep 2008",
}
@Article{Bokarev:2009:MPT,
author = "Sergey I. Bokarev and Evgeny K. Dolgov and Vadim A.
Bataev and Igor A. Godunov",
title = "Molecular parameters of tetraatomic carbonyls
{X$_2$CO} and {XYCO (X, Y $=$ H, F, Cl)} in the ground
and lowest excited electronic states, part 1: {A} test
of ab initio methods",
journal = j-IJQC,
volume = "109",
number = "3",
pages = "569--585",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21838",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Sep 2008",
}
@Article{Antolin:2009:CAI,
author = "J. Antol{\'\i}n and J. C. Angulo",
title = "Complexity analysis of ionization processes and
isoelectronic series",
journal = j-IJQC,
volume = "109",
number = "3",
pages = "586--593",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21832",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Sep 2008",
}
@Article{Campos:2009:TEI,
author = "Renan Borsoi Campos and Fernando Wypych and Harley
Paiva Martins Filho",
title = "Theoretical estimates of the {IR} spectrum of water
intercalated into kaolinite",
journal = j-IJQC,
volume = "109",
number = "3",
pages = "594--604",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21823",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Sep 2008",
}
@Article{Li:2009:NMG,
author = "Qingzhong Li and Hongjie Zhu and Xiulin An and Baoan
Gong and Jianbo Cheng",
title = "Nonadditivity of methyl group in single-electron
hydrogen bond of methyl radical-water complex",
journal = j-IJQC,
volume = "109",
number = "3",
pages = "605--611",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21812",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Sep 2008",
}
@Article{Bende:2009:SMB,
author = "Attila Bende and Ferenc Bog{\'a}r and J{\'a}nos
Ladik",
title = "A simple model for the band structure and {D.C.}
conductivity of an infinite {CO\dottedbond{}HN} chain
perpendicular to the protein backbone",
journal = j-IJQC,
volume = "109",
number = "3",
pages = "612--617",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21846",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Sep 2008",
}
@Article{Holt:2009:CCC,
author = "Asbj{\o}rn Holt and Gunnar Karlstr{\"o}m and Bj{\"o}rn
O. Roos",
title = "The charge capacitance of the chemical bond:
{Application} to bonds containing metals",
journal = j-IJQC,
volume = "109",
number = "3",
pages = "618--628",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21828",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 Sep 2008",
}
@Article{Ebrahimi:2009:DES,
author = "Ali Ebrahimi and Mostafa Habibi and Nahid Hesabi",
title = "Development of eclipsed and staggered forms in some
hydrogen bonded complexes",
journal = j-IJQC,
volume = "109",
number = "3",
pages = "629--638",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21850",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Oct 2008",
}
@Article{Chibotaru:2009:BR,
author = "Liviu F. Chibotaru and Arnout Ceulemans",
title = "Book review",
journal = j-IJQC,
volume = "109",
number = "3",
pages = "639--640",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21825",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Sep 2008",
}
@Article{Chen:2009:HPT,
author = "Jianfu Chen and Shoujun Xu and Heping Zhang",
title = "Hosoya polynomials of {TUC$_4$C$_8$ (R)} nanotubes",
journal = j-IJQC,
volume = "109",
number = "4",
pages = "641--649",
day = "15",
month = mar,
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21873",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:45 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Oct 2008",
}
@Article{Sarkar:2009:RAF,
author = "Biplab Sarkar and Satrajit Adhikari",
title = "A rigorous approach to the formulation of extended
{Born--Oppenheimer} equation for a three-state system",
journal = j-IJQC,
volume = "109",
number = "4",
pages = "650--667",
day = "15",
month = mar,
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21870",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Oct 2008",
}
@Article{Jia:2009:RCR,
author = "Gui-Xiao Jia and Jun-Qian Li and Lin-Gang Chen and Yi
Li and Kai-Ning Ding and Yong-Fan Zhang",
title = "A reasonable criterion of reactivities at the
defective region of single-walled carbon nanotubes",
journal = j-IJQC,
volume = "109",
number = "4",
pages = "668--678",
day = "15",
month = mar,
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21859",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Oct 2008",
}
@Article{Zhang:2009:DSR,
author = "Jinsheng Zhang and Wei Shen and Ruiqiu Liu and Youqing
Yu and Hailing Wu and Ming Li",
title = "{DFT} study on {Ru$^{II}$}-catalyzed cyclization of
terminal alkynals to cycloalkenes",
journal = j-IJQC,
volume = "109",
number = "4",
pages = "679--687",
day = "15",
month = mar,
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21861",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Oct 2008",
}
@Article{Montgomery:2009:EDD,
author = "H. E. {Montgomery, Jr.} and K. D. Sen",
title = "Electron density and its derivatives at the nucleus
for spherically confined hydrogen atom",
journal = j-IJQC,
volume = "109",
number = "4",
pages = "688--692",
day = "15",
month = mar,
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21867",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Oct 2008",
}
@Article{Ding:2009:ISS,
author = "Yuqi Ding and Peng Gao and Lichao Qin and Qiwen Teng",
title = "Investigation on stabilities and spectroscopy of
{C$_{80}$O$_2$} based on {C$_{80}$ (D$_{5d}$)} using
density functional theory",
journal = j-IJQC,
volume = "109",
number = "4",
pages = "693--700",
day = "15",
month = mar,
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21885",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Oct 2008",
}
@Article{Dong:2009:NQR,
author = "Shi-Hai Dong",
title = "A new quantization rule to the energy spectra for
modified hyperbolic-type potentials",
journal = j-IJQC,
volume = "109",
number = "4",
pages = "701--707",
day = "15",
month = mar,
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21862",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Oct 2008",
}
@Article{Boman:2009:CCR,
author = "Linus Boman and Henrik Koch",
title = "Coupled cluster response theory in parameter
subspaces",
journal = j-IJQC,
volume = "109",
number = "4",
pages = "708--716",
day = "15",
month = mar,
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21898",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Oct 2008",
}
@Article{Fernandez:2009:RRV,
author = "Francisco M. Fern{\'a}ndez",
title = "{Rayleigh--Ritz} variation method and
connected-moments polynomial approach",
journal = j-IJQC,
volume = "109",
number = "4",
pages = "717--719",
day = "15",
month = mar,
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21854",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Oct 2008",
}
@Article{Zhang:2009:FPS,
author = "Hong Zhang and Lian-Jun Xu and Fu-Chun Zhang and
Xin-Lu Cheng and Guang-Wen An",
title = "First principles study on the structure and electronic
properties of 2-nitrimino-1-nitroimidazolidine",
journal = j-IJQC,
volume = "109",
number = "4",
pages = "720--725",
day = "15",
month = mar,
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21866",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Oct 2008",
}
@Article{Nasertayoob:2009:RFQ,
author = "Payam Nasertayoob and Shant Shahbazian",
title = "Revisiting the foundations of the quantum theory of
atoms in molecules: {Toward} a rigorous definition of
topological atoms",
journal = j-IJQC,
volume = "109",
number = "4",
pages = "726--732",
day = "15",
month = mar,
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21864",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Oct 2008",
}
@Article{Putz:2009:EQO,
author = "Mihai V. Putz",
title = "Electronegativity: {Quantum} observable",
journal = j-IJQC,
volume = "109",
number = "4",
pages = "733--738",
day = "15",
month = mar,
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21957",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 Nov 2008",
}
@Article{Martins:2009:TIC,
author = "Jo{\~a}o B. L. Martins and Jussara A. Dur{\~a}es and
Maria J. A. Sales and Alessandra F. A. Vilela and
Geraldo {Magela e Silva} and Ricardo Gargano",
title = "Theoretical investigation of carotenoid ultraviolet
spectra",
journal = j-IJQC,
volume = "109",
number = "4",
pages = "739--745",
day = "15",
month = mar,
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21845",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Oct 2008",
}
@Article{Jiang:2009:MDS,
author = "Yan-Ke Jiang and Jian-Wei Zou and Yu-Qian Wu and Na
Zhang and Qing-Sen Yu and Yong-Jun Jiang",
title = "Molecular dynamics simulation on {HP1} protein binding
by histone {H3} tail methylation and phosphorylation",
journal = j-IJQC,
volume = "109",
number = "4",
pages = "746--755",
day = "15",
month = mar,
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21872",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Oct 2008",
}
@Article{Li:2009:RSC,
author = "Jiaye Li and Jinping Wu and Chenggang Zhou and Bo Han
and Xinjian Lei and Roy Gordon and Hansong Cheng",
title = "On the relative stability of cobalt- and nickel-based
amidinate complexes against $ \beta $-migration",
journal = j-IJQC,
volume = "109",
number = "4",
pages = "756--763",
day = "15",
month = mar,
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21880",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Oct 2008",
}
@Article{Shankar:2009:CIP,
author = "R. Shankar and K. Senthilkumar and P. Kolandaivel",
title = "Calculation of ionization potential and chemical
hardness: {A} comparative study of different methods",
journal = j-IJQC,
volume = "109",
number = "4",
pages = "764--771",
day = "15",
month = mar,
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21883",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Oct 2008",
}
@Article{Denis:2009:TIS,
author = "Pablo A. Denis",
title = "Theoretical investigation of the stability, electronic
and magnetic properties of thiolated single-wall carbon
nanotubes",
journal = j-IJQC,
volume = "109",
number = "4",
pages = "772--781",
day = "15",
month = mar,
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21886",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Oct 2008",
}
@Article{Li:2009:SAN,
author = "Yun Li and Hongqi Ai and Zhongnan Qi and Wei He and
Liang Zhang",
title = "Stability analysis of the neutral noble gas molecules
{FNgX} and their anions {FNgX$^-$ (Ng $=$ He, Ar, Kr; X
$=$ O, S)}",
journal = j-IJQC,
volume = "109",
number = "4",
pages = "782--789",
day = "15",
month = mar,
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21895",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Oct 2008",
}
@Article{Ley-Koo:2009:CGF,
author = "Eugenio Ley-Koo and Araceli G{\'o}ngora",
title = "Common generating function for three-dimensional
hydrogen atom complete wave functions",
journal = j-IJQC,
volume = "109",
number = "4",
pages = "790--800",
day = "15",
month = mar,
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21851",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Oct 2008",
}
@Article{Pang:2009:TSR,
author = "Jing-Lin Pang and Hong-Bin Xie and Shao-Wen Zhang and
Yi-Hong Ding and Ao-Qing Tang",
title = "Theoretical study on reaction mechanism of isocyanate
radical {NCO} with ethene",
journal = j-IJQC,
volume = "109",
number = "4",
pages = "801--810",
day = "15",
month = mar,
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21877",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "15 Oct 2008",
}
@Article{Peng:2009:TSI,
author = "Ke Peng and Wen Yang and Weiqun Zhou",
title = "Theoretical study on interactions between thiourea
{S}-monoxide and water",
journal = j-IJQC,
volume = "109",
number = "4",
pages = "811--818",
day = "15",
month = mar,
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21884",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Oct 2008",
}
@Article{Jia:2009:PSS,
author = "Cangzhi Jia and Tian Liu and Xiangde Zhang and Shijun
Yan",
title = "Protein secondary structure class assignment on the
basis of a new graphic representation",
journal = j-IJQC,
volume = "109",
number = "4",
pages = "819--825",
day = "15",
month = mar,
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21865",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Oct 2008",
}
@Article{Bakalova:2009:DSS,
author = "Adriana Bakalova and Hristo Varbanov and Stancho
Stanchev and Darvin Ivanov and Frank Jensen",
title = "{DFT} study of the structure and spectral behavior of
new {pt(II)} complexes with
5-methyl-5(4-pyridyl)hydantoin",
journal = j-IJQC,
volume = "109",
number = "4",
pages = "826--836",
day = "15",
month = mar,
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21890",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Oct 2008",
}
@Article{Springborg:2009:EC,
author = "Michael Springborg and Yi Dong",
title = "Elemental chains",
journal = j-IJQC,
volume = "109",
number = "4",
pages = "837--848",
day = "15",
month = mar,
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21900",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Oct 2008",
}
@Article{Matos:2009:SES,
author = "Maria Matos and Joice Terra and D. E. Ellis",
title = "Semiempirical electronic structure calculation on {Ca}
and {Pb} apatites",
journal = j-IJQC,
volume = "109",
number = "4",
pages = "849--860",
day = "15",
month = mar,
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21887",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Oct 2008",
}
@Article{Jiang:2009:SSH,
author = "Zhen-Yi Jiang and Yu-Qing Hou and Kuo-Hsing Lee and
San-Yan Chu",
title = "Structure and stability of high-spin {Au$_n$} $ (n = 2
{\rm - -}8)$ clusters",
journal = j-IJQC,
volume = "109",
number = "4",
pages = "861--869",
day = "15",
month = mar,
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21856",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Oct 2008",
}
@Article{An:2009:SEM,
author = "Xiulin An and Qingzhong Li",
title = "Strong effect of methyl group on the strength of ionic
hydrogen bond between {C$_2$H$_2$} and {H$_3$O$^+$}",
journal = j-IJQC,
volume = "109",
number = "4",
pages = "870--875",
day = "15",
month = mar,
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21882",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Oct 2008",
}
@Article{Dogaru:2009:IFF,
author = "Daniela Dogaru and Stefan Motiu and Valentin Gogonea",
title = "Inactivation of {[Fe Fe]-hydrogenase} by {O$_2$}.
{Thermodynamics} and frontier molecular orbitals
analyses",
journal = j-IJQC,
volume = "109",
number = "4",
pages = "876--889",
day = "15",
month = mar,
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21875",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Oct 2008",
}
@Article{Sharma:2009:QCS,
author = "Smriti Sharma and Uddhavesh B. Sonavane and Rajendra
R. Joshi",
title = "Quantum chemical studies of peptide nucleic acid
monomers and role of cyclohexyl modification on
backbone flexibility",
journal = j-IJQC,
volume = "109",
number = "4",
pages = "890--896",
day = "15",
month = mar,
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21863",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Oct 2008",
}
@Article{Patoary:2009:EME,
author = "M. A. R. Patoary and M. Alfaz Uddin and A. K. F. Haque
and M. Shahjahan and A. K. Basak and M. R. Talukder and
B. C. Saha",
title = "Empirical model for the electron impact {K}-shell
ionization cross section of atoms",
journal = j-IJQC,
volume = "109",
number = "5",
pages = "897--906",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21902",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:45 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 Oct 2008",
}
@Article{Zhou:2009:BCA,
author = "Zhong-Jun Zhou and Hui-Ling Liu and Jian-Kang Yu and
Guang-Tao Yu and Xu-Ri Huang",
title = "Bonding and correlation analysis of various {Si$_2$CO}
isomers on the potential energy surface",
journal = j-IJQC,
volume = "109",
number = "5",
pages = "907--919",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21871",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Nov 2008",
}
@Article{Zhang:2009:CDH,
author = "Guiqiu Zhang and Aixia Yin and Dezhan Chen",
title = "Chiral discrimination in hydrogen-bonded complexes of
2-methylol oxirane with hydrogen peroxide",
journal = j-IJQC,
volume = "109",
number = "5",
pages = "920--930",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21878",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Sep 2008",
}
@Article{Ciftci:2009:SCH,
author = "Hakan Ciftci and Richard L. Hall and Nasser Saad",
title = "Study of a confined hydrogen-like atom by the
asymptotic iteration method",
journal = j-IJQC,
volume = "109",
number = "5",
pages = "931--937",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21905",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Nov 2008",
}
@Article{Korek:2009:TCE,
author = "M. Korek and O. Fawwaz",
title = "Theoretical calculation of the electronic states with
spin-orbit effects of the molecule {NaRb}",
journal = j-IJQC,
volume = "109",
number = "5",
pages = "938--947",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21904",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Nov 2008",
}
@Article{Liu:2009:GRD,
author = "Zanbo Liu and Bo Liao and Wen Zhu and Guohua Huang",
title = "A {2D} graphical representation of {DNA} sequence
based on dual nucleotides and its application",
journal = j-IJQC,
volume = "109",
number = "5",
pages = "948--958",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21919",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Nov 2008",
}
@Article{Scerri:2009:DST,
author = "Eric R. Scerri",
title = "The dual sense of the term ``element,'' attempts to
derive the {Madelung} rule, and the optimal form of the
periodic table, if any",
journal = j-IJQC,
volume = "109",
number = "5",
pages = "959--971",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21914",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Oct 2008",
}
@Article{Yuan:2009:ERA,
author = "Xiao-Li Yuan and Xin-Lu Cheng and Xin-Fang Su",
title = "Effect of ring annelation on cations {[M = H$^+$,
Li$^+$, Na$^+$, K$^+$, Be$^{2+}$, Mg$^{2+}$, and
Ca$^{2+}$]}{\ldots}benzene interaction: {A} density
functional theory investigation",
journal = j-IJQC,
volume = "109",
number = "5",
pages = "972--981",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21903",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 Oct 2008",
}
@Article{Junkermeier:2009:AIA,
author = "Chad Junkermeier and Mark Transtrum and Manuel
Berrondo",
title = "An analytic iterative approach to solving the
time-independent {Schr{\"o}dinger} equation",
journal = j-IJQC,
volume = "109",
number = "5",
pages = "982--998",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21917",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Nov 2008",
}
@Article{Liao:2009:TSQ,
author = "Si Yan Liao and Li Qian and Ti Fang Miao and Hai Liang
Lu and Kang Cheng Zheng",
title = "Theoretical studies on {QSAR} and mechanism of
2-indolinone derivatives as tubulin inhibitors",
journal = j-IJQC,
volume = "109",
number = "5",
pages = "999--1008",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21923",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Nov 2008",
}
@Article{Liu:2009:CST,
author = "Min-Hsien Liu and Ken-Fa Cheng and Cheng Chen and
Yaw-Sun Hong",
title = "Computational study of {TNT} synthesis in solvated
nitration reaction systems",
journal = j-IJQC,
volume = "109",
number = "5",
pages = "1009--1023",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21925",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Nov 2008",
}
@Article{Amovilli:2009:IED,
author = "Claudio Amovilli and Norman H. March",
title = "Inequivalent electron densities derived from an
approximate correlated ground-state wave function using
the {Hiller--Sucher--Feinberg} identity: {Comparisons}
with quantum {Monte Carlo} densities for {He} and {Ne}
atoms",
journal = j-IJQC,
volume = "109",
number = "5",
pages = "1024--1030",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21920",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Nov 2008",
}
@Article{Gonzalez-Rivas:2009:TEE,
author = "Nelly Gonz{\'a}lez-Rivas and Andr{\'e}s Cedillo",
title = "Theoretical estimation of the electron affinity of
enolate radicals",
journal = j-IJQC,
volume = "109",
number = "5",
pages = "1031--1035",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21909",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 Oct 2008",
}
@Article{Zhao:2009:GPP,
author = "Jing Zhao and Ming-Sheng Tang and Dong-Hui Wei and
Chu-Feng Zhao and Wen-Jing Zhang and Hong-Ming Wang",
title = "Gas-phase pyrolysis mechanisms of
3-anilino-1-propanol: {Density} functional theory
study",
journal = j-IJQC,
volume = "109",
number = "5",
pages = "1036--1044",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21924",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Nov 2008",
}
@Article{Olszewski:2009:DBM,
author = "S. Olszewski and T. Roli{\'n}nski",
title = "Dupr{\'e}--Blundell model for the {Landau}
diamagnetism applied to electrons gyrating in a
crystalline solid",
journal = j-IJQC,
volume = "109",
number = "5",
pages = "1045--1057",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21899",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Nov 2008",
}
@Article{Kakkar:2009:CRS,
author = "Rita Kakkar and Sheza Zaidi and Rajni Grover",
title = "The {Curtius} rearrangement of some organic azides: {A
DFT} mechanistic study",
journal = j-IJQC,
volume = "109",
number = "5",
pages = "1058--1069",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21911",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Nov 2008",
}
@Article{Gheisari:2009:REF,
author = "Rouhollah Gheisari",
title = "Resonance energies and fusion rates of
mass-nonsymmetric {dt$ \mu $}* molecule",
journal = j-IJQC,
volume = "109",
number = "5",
pages = "1070--1073",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21928",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 Nov 2008",
}
@Article{Li:2009:TSH,
author = "Wen-Zuo Li and Jian-Bo Cheng and Qing-Zhong Li and
Bao-An Gong and Jia-Zhong Sun",
title = "Theoretical study on {HBC$^-$} and {HCB$^-$} anions
using multiconfiguration second-order perturbation
theory",
journal = j-IJQC,
volume = "109",
number = "5",
pages = "1074--1079",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21912",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Nov 2008",
}
@Article{Florez:2009:TSA,
author = "Elizabeth Florez and Patricio Fuentealba",
title = "A theoretical study of alkali metal atomic clusters:
{From Li$_n$} to {Cs$_n$} $ (n = 2 {\rm - -}8)$",
journal = j-IJQC,
volume = "109",
number = "5",
pages = "1080--1093",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21906",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Nov 2008",
}
@Article{Halim:2009:TMA,
author = "W. S. Abdel Halim and A. S. Shalabi and K. A.
Soliman",
title = "Transition metal atoms on oxide supports density
functional calculations",
journal = j-IJQC,
volume = "109",
number = "5",
pages = "1094--1102",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21806",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Nov 2008",
}
@Article{Kharat:2009:TMM,
author = "Bhagwat Kharat and S. B. Deshmukh and Ajay Chaudhari",
title = "4d transition metal monoxides, monocarbides,
monoborides, mononitrides, and monofluorides: {A}
quantum chemical study",
journal = j-IJQC,
volume = "109",
number = "5",
pages = "1103--1115",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21916",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Nov 2008",
}
@Article{Zhang:2009:TSSa,
author = "Jinglai Zhang and Yonghong Li and Junfeng Li and Xing
Chen and Zexing Cao",
title = "Theoretical studies on structures and electronic
spectra of linear carbon chains {C$_{2n}$H$^+$ $ (n = 1
{\rm - -}5)$}",
journal = j-IJQC,
volume = "109",
number = "5",
pages = "1116--1126",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21926",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Nov 2008",
}
@Article{Li:2009:CSN,
author = "Qingzhong Li and Jianbo Cheng and Wenzuo Li and Baoan
Gong and Jiazhong Sun",
title = "Comparative study on the nonadditivity of methyl group
in lithium bonding and hydrogen bonding",
journal = j-IJQC,
volume = "109",
number = "5",
pages = "1127--1134",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21929",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Nov 2008",
}
@Article{Jiang:2009:DSF,
author = "Yanke Jiang and Jianwei Zou and Min Zeng and Na Zhang
and Qingsen Yu",
title = "Dynamics simulation on the flexibility and backbone
motions of {HP1} chromodomain bound to free and lysine
9-methylated histone {H3} tails",
journal = j-IJQC,
volume = "109",
number = "5",
pages = "1135--1147",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21814",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Jan 2009",
}
@Article{Li:2009:OSN,
author = "Aixiao Li and Fran{\c{c}}ois Maurel and Michel Delamar
and Baoshan Wang",
title = "{ONIOM} study of the nonbonding interaction of the
{2PU} inhibitor with the {CDK2} and {CDK4}
cyclin-dependant kinases",
journal = j-IJQC,
volume = "109",
number = "5",
pages = "1148--1157",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21922",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 Nov 2008",
}
@Article{Mitin:2009:EIB,
author = "Alexander V. Mitin and Kenneth M. {Merz, Jr.}",
title = "Erratum: {An} improved {6-31G*} basis set for atoms
{Ga} through {Kr}",
journal = j-IJQC,
volume = "109",
number = "5",
pages = "1158--1158",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21971",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
note = "See \cite{Mitin:2007:IBS}.",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Dec 2008",
}
@Article{Shi:2009:TIS,
author = "De-Heng Shi and Jin-Ping Zhang and Yu-Fang Liu and
Jin-Feng Sun and Zun-Lue Zhu",
title = "Theoretical investigations on the {SH$^+$ (X\,$^3
\Sigma^-$)} ion using coupled-cluster theory in
combination with the correlation-consistent quintuple
basis set augmented with diffuse functions",
journal = j-IJQC,
volume = "109",
number = "6",
pages = "1159--1166",
month = may,
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21918",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:45 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Jan 2009",
}
@Article{Zhang:2009:TSSb,
author = "Min Zhang and Ze-Sheng Li and Yan Li and Jia Liu and
Jia-Zhong Sun",
title = "Theoretical study on the spectroscopic properties and
electronic structures of heteroleptic phosphorescent
{Ir(III)} complexes",
journal = j-IJQC,
volume = "109",
number = "6",
pages = "1167--1176",
month = may,
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21907",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Nov 2008",
}
@Article{Ghosh:2009:QDD,
author = "S. Ghosh and S. P. Bhattacharyya",
title = "Quantum dynamics of a discontinuously kicked charged
particle in harmonic, symmetric double, or triple
wells",
journal = j-IJQC,
volume = "109",
number = "6",
pages = "1177--1188",
month = may,
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21938",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Feb 2009",
}
@Article{Arruda:2009:SCA,
author = "Priscilla M. Arruda and A. Canal Neto and F. E.
Jorge",
title = "Some considerations about {Gaussian} basis sets for
electric property calculations",
journal = j-IJQC,
volume = "109",
number = "6",
pages = "1189--1199",
month = may,
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21934",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Jan 2009",
}
@Article{Kyvala:2009:CTM,
author = "Mojm{\'\i}r K{\'y}vala",
title = "Calculation of transition matrix elements by
nonsingular orbital transformations",
journal = j-IJQC,
volume = "109",
number = "6",
pages = "1200--1227",
month = may,
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21935",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Dec 2008",
}
@Article{Fakhri:2009:AAL,
author = "H. Fakhri and A. Dehghani and B. Mojaveri",
title = "Approach of the associated {Laguerre} functions to the
$ {\rm su}(1, 1) $ coherent states for some quantum
solvable models",
journal = j-IJQC,
volume = "109",
number = "6",
pages = "1228--1236",
month = may,
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21944",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Jan 2009",
}
@Article{Carsky:2009:DFD,
author = "Petr {\v{C}}{\'a}rsky",
title = "Density fitting for derivatives of {Coulomb} integrals
in ab initio calculations using mixed {Gaussian} and
plane-wave basis",
journal = j-IJQC,
volume = "109",
number = "6",
pages = "1237--1242",
month = may,
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21930",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Jan 2009",
}
@Article{Sahu:2009:DRI,
author = "V. K. Sahu and A. K. R. Khan and R. K. Singh and P. P.
Singh",
title = "Drug--receptor interaction-based quantitative
structure--activity relationship of
tetrahydroimidazodiazepinone",
journal = j-IJQC,
volume = "109",
number = "6",
pages = "1243--1254",
month = may,
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21942",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Jan 2009",
}
@Article{Holt:2009:INP,
author = "Asbj{\o}rn Holt and Gunnar Karlstr{\"o}m",
title = "Improvement of the {NEMO} potential by inclusion of
intramolecular polarization",
journal = j-IJQC,
volume = "109",
number = "6",
pages = "1255--1266",
month = may,
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21950",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Jan 2009",
}
@Article{Campoy:2009:ASS,
author = "G. Campoy and N. Aquino",
title = "Accurate solutions for the spiked oscillators",
journal = j-IJQC,
volume = "109",
number = "6",
pages = "1267--1273",
month = may,
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21949",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 Nov 2008",
}
@Article{Ebrahimi:2009:SEI,
author = "A. Ebrahimi and S. M. Habibi and R. S. Neyband",
title = "Substituent effect on intramolecular hydrogen bonding
in 2-hydroxybenzaldehyde",
journal = j-IJQC,
volume = "109",
number = "6",
pages = "1274--1282",
month = may,
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21947",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Jan 2009",
}
@Article{Li:2009:STE,
author = "Xiao-Jun Li and Chun-Ping Li and Ju-Cai Yang and
Abraham F. Jalbout",
title = "The structures, thermochemistry, and electron
affinities of hydrogenated silicon clusters
{Si$_6$H$_n$ \slash Si$_6$H} $ (n = 3 {\rm - -}14)$",
journal = j-IJQC,
volume = "109",
number = "6",
pages = "1283--1301",
month = may,
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21692",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Nov 2008",
}
@Article{Mallick:2009:LDE,
author = "Govind Mallick and Shashi P. Karna and Haiying He and
Ravindra Pandey",
title = "Length-dependence of electron transfer coupling matrix
in polyene wires: {Ab} initio molecular orbital theory
study",
journal = j-IJQC,
volume = "109",
number = "6",
pages = "1302--1310",
month = may,
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21927",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Jan 2009",
}
@Article{Fan:2009:DSR,
author = "Jian-Fen Fan and Chun-Hong Yang and Liang-Jun He",
title = "{DFT} study on the role of methanol solvent in
{Morita--Baylis--Hillman} reaction",
journal = j-IJQC,
volume = "109",
number = "6",
pages = "1311--1321",
month = may,
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21945",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Feb 2009",
}
@Article{Bullins:2009:TIF,
author = "Kenneth W. Bullins and Thomas T. S. Huang and Scott J.
Kirkby",
title = "Theoretical investigation of the formation of the
tropylium ion from the toluene radical cation",
journal = j-IJQC,
volume = "109",
number = "6",
pages = "1322--1327",
month = may,
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21956",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Jan 2009",
}
@Article{Pomogaev:2009:EMC,
author = "Vladimir Pomogaev and Feng Long Gu and Anna Pomogaeva
and Yuriko Aoki",
title = "Elongation method for calculating excited states of
aromatic molecules embedded in polymers",
journal = j-IJQC,
volume = "109",
number = "6",
pages = "1328--1340",
month = may,
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21965",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Jan 2009",
}
@Article{Wu:2009:CCP,
author = "Dongling Wu and Dianzeng Jia and Lang Liu and Anjie
Liu",
title = "Conformation and coordination of
1-phenyl-3-methyl-4-benzal-5-pyrazolone
thiosemicarbazone: {A} density functional study",
journal = j-IJQC,
volume = "109",
number = "6",
pages = "1341--1347",
month = may,
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21964",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Jan 2009",
}
@Article{Jiang:2009:DFS,
author = "Zhen-Yi Jiang and Yu-Qin Hou and Kuo-Hsing Lee and
San-Yan Chu",
title = "Density functional study of structural and electronic
properties of maximum-spin $^{n + 1}$ {Au$_{n - 1}$ Ag}
clusters",
journal = j-IJQC,
volume = "109",
number = "6",
pages = "1348--1356",
month = may,
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21939",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Jan 2009",
}
@Article{Padilla-Campos:2009:TIA,
author = "Luis Padilla-Campos",
title = "Theoretical investigation of the adsorption of oxygen
on small bimetallic {Li$_m$Cu$_n$ $ (m, n \leq 4)$}
clusters",
journal = j-IJQC,
volume = "109",
number = "6",
pages = "1357--1367",
month = may,
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21954",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Jan 2009",
}
@Article{Peng:2009:IRS,
author = "Ke Peng and Lijun Jin and Weiqun Zhou and Wen Yang and
Min Li",
title = "The investigation on the relative stability of
different clusters of thiourea dioxide in water using
gas phase quantum chemical calculations",
journal = j-IJQC,
volume = "109",
number = "6",
pages = "1368--1375",
month = may,
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21936",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Jan 2009",
}
@Article{Banerjee:2009:TDD,
author = "Arup Banerjee and Aparna Chakrabarti and Tapan K.
Ghanty",
title = "Time-dependent density functional theory calculation
of {van der Waals} coefficient of potassium clusters",
journal = j-IJQC,
volume = "109",
number = "6",
pages = "1376--1384",
month = may,
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21933",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Jan 2009",
}
@Article{Zhang:2009:PES,
author = "Y. H. Zhang and J. Meng and X. Q. Zhang and Hui Li and
C. A. Taft",
title = "Pressure effects on the structural, electronic, and
optical properties of {Si$_n$ @SWCNTs}",
journal = j-IJQC,
volume = "109",
number = "6",
pages = "1385--1395",
month = may,
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21946",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 Nov 2008",
}
@Article{Li:2009:TSI,
author = "Qingzhong Li and Xilin Wang and Jianbo Cheng and
Wenzuo Li and Baoan Gong and Jiazhong Sun",
title = "Theoretical study on the interlay of hydrogen bonds in
the trimers involving {HCN} and water",
journal = j-IJQC,
volume = "109",
number = "6",
pages = "1396--1402",
month = may,
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21958",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Jan 2009",
}
@Article{Li:2009:PSS,
author = "Xiao-Hong Li and Zheng-Xin Tang and Xiang-Dong Yang",
title = "{PCM} study of the solvent and substituent effects on
bond dissociation energies of the {C NO} bond",
journal = j-IJQC,
volume = "109",
number = "6",
pages = "1403--1409",
month = may,
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21952",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Jan 2009",
}
@Article{Sun:2009:DFT,
author = "Haitao Sun and Ke Tang and Yanmin Li and Chunfang Su
and Zhengyu Zhou and Zhizhong Wang",
title = "Density functional theory study on the ionization
potentials and electron affinities of
thymine--formamide complexes",
journal = j-IJQC,
volume = "109",
number = "6",
pages = "1410--1417",
month = may,
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21951",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:45 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Jan 2009",
}
@Article{Zou:2009:SEO,
author = "Lu-Yi Zou and Ai-Min Ren and Ji-Kang Feng and Xue-Qin
Ran and Yan-Ling Liu and Chia-Chung Sun",
title = "Structural, electronic, and optical properties of
phenol-pyridyl boron complexes for light-emitting
diodes",
journal = j-IJQC,
volume = "109",
number = "7",
pages = "1419--1429",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21993",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:46 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Feb 2009",
}
@Article{Hogreve:2009:PIT,
author = "H. Hogreve",
title = "The $ \delta $ point interaction two-center system",
journal = j-IJQC,
volume = "109",
number = "7",
pages = "1430--1441",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21996",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Feb 2009",
}
@Article{Haque:2009:MVR,
author = "A. K. F. Haque and M. S. I. Sarker and M. A. R.
Patoary and M. Shahjahan and M. Ismail Hossain and M.
Alfaz Uddin and A. K. Basak and B. C. Saha",
title = "Modified version of revised {Deutsch--M{\"a}rk} model
for electron impact {K}-shell ionization cross-sections
of atoms at relativistic energies",
journal = j-IJQC,
volume = "109",
number = "7",
pages = "1442--1450",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21980",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Feb 2009",
}
@Article{Eckard:2009:IGH,
author = "Simon Eckard and Thomas E. Exner",
title = "Improvements in the generalized hybrid orbital
method",
journal = j-IJQC,
volume = "109",
number = "7",
pages = "1451--1463",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21973",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Feb 2009",
}
@Article{Schulze-Halberg:2009:AOD,
author = "Axel Schulze-Halberg and E. Zamora-Gallardo and J. J.
Pe{\~n}a",
title = "Arbitrary-order {Darboux} transformations for
position-dependent mass {Schr{\"o}dinger} equations
with noncentral potential",
journal = j-IJQC,
volume = "109",
number = "7",
pages = "1464--1471",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21963",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Feb 2009",
}
@Article{Yin:2009:CDH,
author = "Aixia Yin and Guiqiu Zhang and Dezhan Chen",
title = "Chiral discrimination in hydrogen-bonded complexes of
butan-2-ol (m-form) and hydrogen peroxide",
journal = j-IJQC,
volume = "109",
number = "7",
pages = "1472--1480",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21974",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Feb 2009",
}
@Article{Jalbout:2009:MSV,
author = "A. F. Jalbout and M. Ali Naseri and M. Fazli and H.
Raissi and M. Rezaei and A. Nowroozi and A. de Leon",
title = "Molecular structure and vibrational assignment of $
\alpha $-chloro acetylacetone: {A} density functional
theory study",
journal = j-IJQC,
volume = "109",
number = "7",
pages = "1481--1496",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21725",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Feb 2009",
}
@Article{Raissi:2009:IHBa,
author = "H. Raissi and A. F. Jalbout and M. Fazli and M.
Yoosefian and H. Ghiassi and Z. Wang and A. de Leon",
title = "Intramolecular hydrogen bonding in derivatives of
3-amino-propenethial",
journal = j-IJQC,
volume = "109",
number = "7",
pages = "1497--1504",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21785",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Feb 2009",
}
@Article{Nowroozi:2009:HBA,
author = "A. Nowroozi and A. F. Jalbout and H. Roohi and E.
Khalilinia and M. Sadeghi and A. de Leon and H.
Raissi",
title = "Hydrogen bonding in acetylacetaldehyde: {Theoretical}
insights from the theory of atoms in molecules",
journal = j-IJQC,
volume = "109",
number = "7",
pages = "1505--1514",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21830",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Feb 2009",
}
@Article{Elroby:2009:EDA,
author = "Shabaan A. K. Elroby",
title = "The effect of donor atoms on the complexation of
alkali cations with spherands: {A} density functional
investigation",
journal = j-IJQC,
volume = "109",
number = "7",
pages = "1515--1521",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21970",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Jan 2009",
}
@Article{Wang:2009:TID,
author = "Gui Xiang Wang and Xue Dong Gong and He Ming Xiao",
title = "Theoretical investigation on density, detonation
properties, and pyrolysis mechanism of nitro
derivatives of benzene and aminobenzenes",
journal = j-IJQC,
volume = "109",
number = "7",
pages = "1522--1530",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21967",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "28 Jan 2009",
}
@Article{Barsberg:2009:ERS,
author = "S{\o}ren Barsberg",
title = "Evaluation of recent scaling free methods to predict
phenol and phenoxyl radical vibrational
{properties---Guidelines} for more complex models of
lignin or protein moieties",
journal = j-IJQC,
volume = "109",
number = "7",
pages = "1531--1546",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21991",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Feb 2009",
}
@Article{Zhang:2009:BGP,
author = "Hong Zhang and Frankie Cheung and Feng Zhao and Xin-Lu
Cheng",
title = "Band gaps and the possible effect on impact
sensitivity for some nitro aromatic explosive
materials",
journal = j-IJQC,
volume = "109",
number = "7",
pages = "1547--1552",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21990",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Feb 2009",
}
@Article{Yang:2009:TSSb,
author = "Guochun Yang and Zhongmin Su",
title = "Theoretical study on the second-order nonlinear
optical properties of nonconjugated {D-$ \pi $-A}
chromophores",
journal = j-IJQC,
volume = "109",
number = "7",
pages = "1553--1559",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22006",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Feb 2009",
}
@Article{Si:2009:TSR,
author = "Yan-Ling Si and Wei-Lin Chen and En-Bo Wang",
title = "Theoretical studies on redox properties, protonation
sites, and electronic spectrum of a new type of
polyoxometalate {[Ti$_{12}$Nb$_6$O$_{44}$]$^{10-}$} by
{DFT}",
journal = j-IJQC,
volume = "109",
number = "7",
pages = "1560--1565",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21982",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Feb 2009",
}
@Article{Tian:2009:DDS,
author = "Wei Tian and Wenliang Wang and Yue Zhang and Weina
Wang",
title = "Direct dynamics study on the mechanism and the
kinetics of the reaction of {CH$_3$NH$_2$} with {OH}",
journal = j-IJQC,
volume = "109",
number = "7",
pages = "1566--1575",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22000",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "9 Feb 2009",
}
@Article{Stashans:2009:QCI,
author = "Arvids Stashans and Frank Maldonado",
title = "Quantum chemical investigation of lanthanum doping
effects in tetragonal and rhombohedral {PZT}
materials",
journal = j-IJQC,
volume = "109",
number = "7",
pages = "1576--1583",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21988",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Feb 2009",
}
@Article{Yamaguchi:2009:TST,
author = "Yoichi Yamaguchi",
title = "Theoretical study of two-dimensionally fused zinc
porphyrins: {DFT} calculations",
journal = j-IJQC,
volume = "109",
number = "7",
pages = "1584--1597",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21998",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Feb 2009",
}
@Article{Qiu:2009:PDI,
author = "Ling Qiu and Jianguo Lin and Xuehai Ju and Min Yang
and Shineng Luo and Guoxian Cao",
title = "Periodic {DFT} investigation on the structure and
properties of {TNAD} crystal",
journal = j-IJQC,
volume = "109",
number = "7",
pages = "1598--1608",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21975",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Feb 2009",
}
@Article{Raissi:2009:IHBb,
author = "H. Raissi and A. F. Jalbout and H. Farsi and B. Abbasi
and A. de Leon and S. Moghiminia",
title = "Intramolecular hydrogen bonding in
3-imino-propenylamine: {Theoretical} investigations",
journal = j-IJQC,
volume = "109",
number = "7",
pages = "1609--1616",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21860",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Feb 2009",
}
@Article{Safouhi:2009:I,
author = "Hassan Safouhi and Ernst J. Weniger",
title = "Introduction",
journal = j-IJQC,
volume = "109",
number = "8",
pages = "1617--1617",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22196",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:46 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Mar 2009",
}
@Article{Liu:2009:GSR,
author = "Min-Hsien Liu and Ken-Fa Cheng and Cheng Chen and
Yaw-Sun Hong",
title = "A guiding simulation research on developing promising
energetic materials",
journal = j-IJQC,
volume = "109",
number = "8",
pages = "1618--1625",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21894",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Oct 2008",
}
@Article{Skala:2009:HUR,
author = "L. Sk{\'a}la and V. Kapsa",
title = "{Heisenberg} uncertainty relations can be replaced by
stronger ones",
journal = j-IJQC,
volume = "109",
number = "8",
pages = "1626--1630",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21948",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Dec 2008",
}
@Article{Brezinski:2009:RVC,
author = "C. Brezinski and M. Redivo-Zaglia",
title = "A review of vector convergence acceleration methods,
with applications to linear algebra problems",
journal = j-IJQC,
volume = "109",
number = "8",
pages = "1631--1639",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21931",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Dec 2008",
}
@Article{Barnett:2009:CCC,
author = "Michael P. Barnett",
title = "Chemical calculations and chemicals that might
calculate",
journal = j-IJQC,
volume = "109",
number = "8",
pages = "1640--1657",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21969",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Dec 2008",
}
@Article{Graves-Morris:2009:RTA,
author = "P. R. Graves-Morris",
title = "A review of two algorithms for acceleration of
convergence of a sequence of vectors",
journal = j-IJQC,
volume = "109",
number = "8",
pages = "1658--1665",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21966",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Feb 2009",
}
@Article{Kobryn:2009:TDS,
author = "Alexander E. Kobryn and Kengo Ichiki and Andriy
Kovalenko",
title = "Thermodynamic dependences of slip length for
nanofluidic flows over crystalline surfaces:
{Predictions} of molecular theory of solvation",
journal = j-IJQC,
volume = "109",
number = "8",
pages = "1666--1671",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22160",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Mar 2009",
}
@Article{Gusarov:2009:VEE,
author = "Sergey Gusarov and Tatiana A. Fedorova and Yuri Yu.
Dmitriev and Andriy Kovalenko",
title = "On variational estimates for exchange-correlation
interaction obtained within super-{CI} approach to
{MCSCF} approximation",
journal = j-IJQC,
volume = "109",
number = "8",
pages = "1672--1675",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22007",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Feb 2009",
}
@Article{Krykunov:2009:HDF,
author = "Mykhaylo Krykunov and Tom Ziegler and Erik van
Lenthe",
title = "Hybrid density functional calculations of nuclear
magnetic shieldings using {Slater}-type orbitals and
the zeroth-order regular approximation",
journal = j-IJQC,
volume = "109",
number = "8",
pages = "1676--1683",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21985",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Feb 2009",
}
@Article{Nooijen:2009:MCC,
author = "Marcel Nooijen and Debajyoti Upadhyay",
title = "On a manifestly covariant classical mechanics or
ruminations on {``The Computable Universe''} and the
role of mathematical physics in solving the natural
resource problems of the future",
journal = j-IJQC,
volume = "109",
number = "8",
pages = "1684--1698",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22114",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Mar 2009",
}
@Article{Cuevas-Saavedra:2009:CSK,
author = "Rogelio Cuevas-Saavedra and Paul W. Ayers",
title = "Coordinate scaling of the kinetic energy in pair
density functional theory: {A Legendre} transform
approach",
journal = j-IJQC,
volume = "109",
number = "8",
pages = "1699--1705",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21983",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "9 Feb 2009",
}
@Article{Weniger:2009:SHB,
author = "Ernst Joachim Weniger",
title = "The strange history of {B} functions or how
theoretical chemists and mathematicians do (not)
interact",
journal = j-IJQC,
volume = "109",
number = "8",
pages = "1706--1716",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22014",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Feb 2009",
}
@Article{Glushkov:2009:GFM,
author = "A. V. Glushkov and S. V. Malinovskaya and O. Yu.
Khetselius and A. V. Loboda and D. E. Sukharev and L.
Lovett",
title = "{Green}'s function method in quantum chemistry: {New}
numerical algorithm for the {Dirac} equation with
complex energy and {Fermi}-model nuclear potential",
journal = j-IJQC,
volume = "109",
number = "8",
pages = "1717--1727",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22200",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Mar 2009",
}
@Article{Harris:2009:MIB,
author = "Frank E. Harris and J. G. Fripiat",
title = "Methods for incomplete {Bessel} function evaluation",
journal = j-IJQC,
volume = "109",
number = "8",
pages = "1728--1740",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21972",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Feb 2009",
}
@Article{Slevinsky:2009:GTC,
author = "Richard Mikael Slevinsky and Hassan Safouhi",
title = "The {S} and {G} transformations for computing
three-center nuclear attraction integrals",
journal = j-IJQC,
volume = "109",
number = "8",
pages = "1741--1747",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22102",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Mar 2009",
}
@Article{Cools:2009:RTN,
author = "Ronald Cools and Daan Huybrechs and Dirk Nuyens",
title = "Recent topics in numerical integration",
journal = j-IJQC,
volume = "109",
number = "8",
pages = "1748--1755",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22101",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Mar 2009",
}
@Article{Li:2009:SBS,
author = "Xiangzhu Li and Josef Paldus",
title = "Symmetry breaking in spin-restricted, open-shell
{Hartree--Fock} wave functions",
journal = j-IJQC,
volume = "109",
number = "8",
pages = "1756--1765",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22098",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Mar 2009",
}
@Article{Anonymous:2009:KH,
author = "Anonymous",
title = "{Kimihiko Hirao}",
journal = j-IJQC,
volume = "109",
number = "9",
pages = "1767--1769",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22194",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:46 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Mar 2009",
}
@Article{Anonymous:2009:KHL,
author = "Anonymous",
title = "{Kimihiko Hirao}: {List} of publications",
journal = j-IJQC,
volume = "109",
number = "9",
pages = "1770--1789",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22195",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Mar 2009",
}
@Article{Saha:2009:HMP,
author = "Soumen Saha and Ram Kinkar Roy and Paul W. Ayers",
title = "Are the {Hirshfeld} and {Mulliken} population analysis
schemes consistent with chemical intuition?",
journal = j-IJQC,
volume = "109",
number = "9",
pages = "1790--1806",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21901",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Nov 2008",
}
@Article{Karadakov:2009:MVB,
author = "Peter B. Karadakov and David L. Cooper and Andreas
Uhe",
title = "Modern valence bond description of the electronic
mechanism of a [1,3] sigmatropic rearrangement linking
bicyclo[3.2.0]hept-2-ene and bicyclo[2.2.1]hept-2-ene
(norbornene)",
journal = j-IJQC,
volume = "109",
number = "9",
pages = "1807--1811",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21961",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Dec 2008",
}
@Article{Pahl:2009:IAI,
author = "E. Pahl and F. Calvo and P. Schwerdtfeger",
title = "The importance of accurate interaction potentials in
the melting of argon nanoclusters",
journal = j-IJQC,
volume = "109",
number = "9",
pages = "1812--1819",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21976",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Feb 2009",
}
@Article{Lee:2009:STT,
author = "Han Myoung Lee and David J. Anick and Kwang S. Kim",
title = "Structures of tri-, tetra-, and hexahydrated hydride
anion clusters",
journal = j-IJQC,
volume = "109",
number = "9",
pages = "1820--1826",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21977",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Feb 2009",
}
@Article{Mishima:2009:DIV,
author = "K. Mishima and K. Yamashita",
title = "Decoherence of intramolecular vibrational entanglement
in polyatomic molecules",
journal = j-IJQC,
volume = "109",
number = "9",
pages = "1827--1833",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21984",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "9 Feb 2009",
}
@Article{Shimazaki:2009:TSM,
author = "Tomomi Shimazaki and Koichi Yamashita",
title = "A theoretical study of molecular conduction. {V}.
{NEGF}-based {MP2} approach",
journal = j-IJQC,
volume = "109",
number = "9",
pages = "1834--1840",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21994",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Feb 2009",
}
@Article{Zheng:2009:IBT,
author = "Guishan Zheng and Marcus Lundberg and Jacek Jakowski
and Thom Vreven and Michael J. Frisch and Keiji
Morokuma",
title = "Implementation and benchmark tests of the {DFTB}
method and its application in the {ONIOM} method",
journal = j-IJQC,
volume = "109",
number = "9",
pages = "1841--1854",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22002",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Mar 2009",
}
@Article{Khait:2009:TOG,
author = "Yuriy G. Khait and Wanyi Jiang and Mark R. Hoffmann",
title = "Third-order generalized {Van Vleck} perturbation
theory variant of multireference perturbation theory
for electron correlation",
journal = j-IJQC,
volume = "109",
number = "9",
pages = "1855--1873",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22008",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Mar 2009",
}
@Article{Wasada-Tsutsui:2009:ESL,
author = "Yuko Wasada-Tsutsui and Yoshihiro Watanabe and Hiroshi
Tatewaki",
title = "Electronic structures of lanthanide monofluorides in
the ground state: {Frozen}-core {Dirac--Fock--Roothaan}
calculations",
journal = j-IJQC,
volume = "109",
number = "9",
pages = "1874--1885",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22005",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Feb 2009",
}
@Article{Dulak:2009:LOF,
author = "Marcin Du{\l}ak and Jakub W. Kami{\'n}ski and Tomasz
A. Weso{\l}owski",
title = "Linearized orbital-free embedding potential in
self-consistent calculations",
journal = j-IJQC,
volume = "109",
number = "9",
pages = "1886--1897",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22011",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Feb 2009",
}
@Article{Moriyama:2009:MSS,
author = "Hiroko Moriyama and Hiroshi Tatewaki and Yoshihiro
Watanabe and Haruyuki Nakano",
title = "Molecular spinors suitable for four-component
relativistic correlation calculations: {Studies} of
{LaF$^+$} and {LaF} using multiconfigurational
quasi-degenerate perturbation theory",
journal = j-IJQC,
volume = "109",
number = "9",
pages = "1898--1904",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22013",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Feb 2009",
}
@Article{Akinaga:2009:ICT,
author = "Yoshinobu Akinaga and Seiichiro Ten-No",
title = "Intramolecular charge-transfer excitation energies
from range-separated hybrid functionals using the
{Yukawa} potential",
journal = j-IJQC,
volume = "109",
number = "9",
pages = "1905--1914",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22012",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Mar 2009",
}
@Article{Deng:2009:RSH,
author = "Jia Deng and Andrew T. B. Gilbert and Peter M. W.
Gill",
title = "{Rydberg} states of the helium atom",
journal = j-IJQC,
volume = "109",
number = "9",
pages = "1915--1919",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22015",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Mar 2009",
}
@Article{Santana:2009:ECS,
author = "Juan A. Santana and Yasuyuki Ishikawa",
title = "Effective collision strengths for electron-impact
excitation of transitions within the ground 1 s$^2$ 2
s$^2$ 2 p$^4$ manifold of {O}-like {Fe$^{18+}$}",
journal = j-IJQC,
volume = "109",
number = "9",
pages = "1920--1927",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22023",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Mar 2009",
}
@Article{Sode:2009:CCM,
author = "Olaseni Sode and Murat Ke{\c{c}}eli and So Hirata and
Kiyoshi Yagi",
title = "Coupled-cluster and many-body perturbation study of
energies, structures, and phonon dispersions of solid
hydrogen fluoride",
journal = j-IJQC,
volume = "109",
number = "9",
pages = "1928--1939",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22022",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "4 Feb 2009",
}
@Article{Sakata:2009:LLE,
author = "Tetsuya Sakata and Yukio Kawashima and Haruyuki
Nakano",
title = "Low-lying excited states of 7-aminocoumarin
derivatives: {A} theoretical study",
journal = j-IJQC,
volume = "109",
number = "9",
pages = "1940--1949",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22019",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Mar 2009",
}
@Article{Gori-Giorgi:2009:RSC,
author = "Paola Gori-Giorgi and Andreas Savin",
title = "Range separation combined with the {Overhauser} model:
{Application} to the {H$_2$} molecule along the
dissociation curve",
journal = j-IJQC,
volume = "109",
number = "9",
pages = "1950--1961",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22034",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Mar 2009",
}
@Article{Devarajan:2009:REC,
author = "Ajitha Devarajan and Alexander Gaenko and Roland Lindh
and Per-{\AA}ke Malmqvist",
title = "Role of electronic curve crossing of benzene {S$_1$}
state in the photodissociation of aryl halides, effect
of fluorination: {RASSI-SO MS-CASPT2} study",
journal = j-IJQC,
volume = "109",
number = "9",
pages = "1962--1974",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22033",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Mar 2009",
}
@Article{Lee:2009:TCC,
author = "Dong-Ki Lee and Gwang-Hi Jeung and Yoon Sup Lee",
title = "Two component calculations of {Pt$_2$} with
relativistic effective core potential including
spin-orbit operator",
journal = j-IJQC,
volume = "109",
number = "9",
pages = "1975--1983",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22032",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Mar 2009",
}
@Article{Choe:2009:VAA,
author = "Yoong-Kee Choe and Eiji Tsuchida and Tamio Ikeshoji",
title = "Vibrational analysis of aqueous sulfuric acid: {A}
computational study",
journal = j-IJQC,
volume = "109",
number = "9",
pages = "1984--1990",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22031",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Mar 2009",
}
@Article{Munoz-Garcia:2009:FPS,
author = "Ana Bel{\'e}n Mu{\~n}oz-Garc{\'\i}a and Eduardo
Anglada and Luis Seijo",
title = "First-principles study of the structure and the
electronic structure of yttrium aluminum garnet
{Y$_3$Al$_5$O$_{12}$}",
journal = j-IJQC,
volume = "109",
number = "9",
pages = "1991--1998",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22030",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Mar 2009",
}
@Article{Malolepsza:2009:CGE,
author = "Edyta Ma{\l}olepsza and Yuan-Pern Lee and Henryk A.
Witek and Stephan Irle and Chun-Fu Lin and Horng-Ming
Hsieh",
title = "Comparison of geometric, electronic, and vibrational
properties for all pentagon\slash hexagon-bearing
isomers of fullerenes {C$_{38}$}, {C$_{40}$}, and
{C$_{42}$}",
journal = j-IJQC,
volume = "109",
number = "9",
pages = "1999--2011",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22027",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Mar 2009",
}
@Article{Song:2009:ESP,
author = "Jong-Won Song and Mark A. Watson and Hideo Sekino and
Kimihiko Hirao",
title = "The effect of silyl and phenyl functional group end
caps on the nonlinear optical properties of polyynes:
{A} long-range corrected density functional theory
study",
journal = j-IJQC,
volume = "109",
number = "9",
pages = "2012--2022",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22026",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Mar 2009",
}
@Article{Henderson:2009:LRS,
author = "Thomas M. Henderson and Benjamin G. Janesko and
Gustavo E. Scuseria and Andreas Savin",
title = "Locally range-separated hybrids as linear combinations
of range-separated local hybrids",
journal = j-IJQC,
volume = "109",
number = "9",
pages = "2023--2032",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22049",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Apr 2009",
}
@Article{Sawada:2009:SIA,
author = "Toshihiko Sawada and Dmitri G. Fedorov and Kazuo
Kitaura",
title = "Structural and interaction analysis of helical heparin
oligosaccharides with the fragment molecular orbital
method",
journal = j-IJQC,
volume = "109",
number = "9",
pages = "2033--2045",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22051",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:46 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Mar 2009",
}
@Article{Fujisaki:2009:QCV,
author = "Hiroshi Fujisaki and Kiyoshi Yagi and John E. Straub
and Gerhard Stock",
title = "Quantum and classical vibrational relaxation dynamics
of {$N$}-methylacetamide on ab initio potential energy
surfaces",
journal = j-IJQC,
volume = "109",
number = "10",
pages = "2047--2057",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22061",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:47 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Mar 2009",
}
@Article{Tsukamoto:2009:CCP,
author = "Takayuki Tsukamoto and Hajime Wakabayashi and Yasuo
Sengoku and Noriyuki Kurita",
title = "Charge conducting properties of hydrated {DNA} duplex
between {Au} electrodes obtained by molecular
simulations and {Green}'s function theory",
journal = j-IJQC,
volume = "109",
number = "10",
pages = "2058--2067",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22057",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Mar 2009",
}
@Article{Todorova:2009:CRC,
author = "Tanya K. Todorova and Ivan Infante and Laura Gagliardi
and John M. Dyke",
title = "The chemiionization reactions {Ce} + {O} and {Ce} +
{O$_2$}: {Assignment} of the observed chemielectron
bands",
journal = j-IJQC,
volume = "109",
number = "10",
pages = "2068--2079",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22058",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Mar 2009",
}
@Article{Yagi:2009:ISW,
author = "Kiyoshi Yagi and Daichi Watanabe",
title = "Infrared spectra of water molecule encapsulated inside
fullerene studied by instantaneous vibrational
analysis",
journal = j-IJQC,
volume = "109",
number = "10",
pages = "2080--2090",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22066",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Mar 2009",
}
@Article{Bast:2009:RAT,
author = "Radovan Bast and Hans J{\o}rgen Aa. Jensen and Trond
Saue",
title = "Relativistic adiabatic time-dependent density
functional theory using hybrid functionals and
noncollinear spin magnetization",
journal = j-IJQC,
volume = "109",
number = "10",
pages = "2091--2112",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22065",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Apr 2009",
}
@Article{Pulay:2009:ECE,
author = "Peter Pulay and Tomasz Janowski",
title = "Efficient calculation of the energy of a molecule in
an arbitrary electric field",
journal = j-IJQC,
volume = "109",
number = "10",
pages = "2113--2120",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22064",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Mar 2009",
}
@Article{Katouda:2009:EPA,
author = "Michio Katouda and Shigeru Nagase",
title = "Efficient parallel algorithm of second-order
{M{\o}ller--Plesset} perturbation theory with
resolution-of-identity approximation {(RI-MP2)}",
journal = j-IJQC,
volume = "109",
number = "10",
pages = "2121--2130",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22068",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Mar 2009",
}
@Article{Takatsuka:2009:TNB,
author = "Kazuo Takatsuka",
title = "Toward {non-Born--Oppenheimer} quantum chemistry",
journal = j-IJQC,
volume = "109",
number = "10",
pages = "2131--2142",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22077",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Apr 2009",
}
@Article{Ishikawa:2009:RHF,
author = "Sascha T. Ishikawa and Takahito Nakajima",
title = "The reaction of {N$_2$O$_5$} with {H$_3$O$^+$}: {A}
first-principles direct molecular dynamics study of
acid-catalyzed reactive uptake of {N$_2$O$_5$}",
journal = j-IJQC,
volume = "109",
number = "10",
pages = "2143--2148",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22071",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Mar 2009",
}
@Article{Peng:2009:CKP,
author = "Daoling Peng and Jianyi Ma and Wenjian Liu",
title = "On the construction of {Kramers} paired double group
symmetry functions",
journal = j-IJQC,
volume = "109",
number = "10",
pages = "2149--2167",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22078",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Mar 2009",
}
@Article{Matsui:2009:SDP,
author = "Toru Matsui and Takeshi Sato and Yasuteru Shigeta",
title = "Sequence dependent proton-transfer reaction in stacked
{GC} pair {I}: {The} possibility of proton-transfer
reactions",
journal = j-IJQC,
volume = "109",
number = "10",
pages = "2168--2177",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22092",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Mar 2009",
}
@Article{Yanai:2009:ACI,
author = "Takeshi Yanai and Yuki Kurashige and Debashree Ghosh
and Garnet Kin-Lic Chan",
title = "Accelerating convergence in iterative solution for
large-scale complete active space self-consistent-field
calculations",
journal = j-IJQC,
volume = "109",
number = "10",
pages = "2178--2190",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22099",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Mar 2009",
}
@Article{Ravichandran:2009:MDR,
author = "Lalitha Ravichandran and Nayana Vaval and Sourav Pal",
title = "Magnetizability of doublet radicals using {Fock} space
multi-reference coupled cluster method",
journal = j-IJQC,
volume = "109",
number = "10",
pages = "2191--2198",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22093",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Mar 2009",
}
@Article{Vongachariya:2009:ATP,
author = "Arthit Vongachariya and Sutheera Tantiwattanakul and
Vudhichai Parasuk",
title = "Accurate torsional potentials for monohalo and
fluorohalo keto-enolate compounds",
journal = j-IJQC,
volume = "109",
number = "10",
pages = "2199--2207",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22113",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Mar 2009",
}
@Article{Wasada:2009:TSA,
author = "Hiroaki Wasada and Yuko Wasada-Tsutsui and Tomohiro
Hashimoto and Shigenobu Funahashi",
title = "Theoretical study of acetonitrile-exchange reactions
on hexasolvated divalent cations in the first
transition series elements",
journal = j-IJQC,
volume = "109",
number = "10",
pages = "2208--2226",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22112",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Mar 2009",
}
@Article{Kobayashi:2009:DLH,
author = "Masato Kobayashi and Hiromi Nakai",
title = "Dual-level hierarchical scheme for linear-scaling
divide-and-conquer correlation theory",
journal = j-IJQC,
volume = "109",
number = "10",
pages = "2227--2237",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22111",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Mar 2009",
}
@Article{Jose:2009:ISC,
author = "K. V. Jovan Jose and Shridhar R. Gadre",
title = "Ab initio study on {(CO$_2$)$_n$} clusters via
electrostatics- and molecular tailoring-based
algorithm",
journal = j-IJQC,
volume = "109",
number = "10",
pages = "2238--2247",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22110",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Mar 2009",
}
@Article{Nakatsuji:2009:HDF,
author = "Hiroshi Nakatsuji and Hiroyuki Nakashima",
title = "How does the free complement wave function become
accurate and exact finally for the hydrogen atom
starting from the {Slater} and {Gaussian} initial
functions and for the helium atom on the cusp
conditions?",
journal = j-IJQC,
volume = "109",
number = "10",
pages = "2248--2262",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22109",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Mar 2009",
}
@Article{Pathak:2009:TIS,
author = "Biswarup Pathak and D. Majumdar and Jerzy
Leszczynski",
title = "Theoretical investigations of the structure and
bonding of several transition metal complexes to probe
their carbon monoxide releasing properties",
journal = j-IJQC,
volume = "109",
number = "10",
pages = "2263--2272",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22148",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Mar 2009",
}
@Article{Xu:2009:IBM,
author = "Bing Xu and Qian-Shu Li and Yaoming Xie and R. Bruce
King and Henry F. {Schaefer III}",
title = "The interplay between metal--metal bonds,
four-electron donor carbonyl groups, and five-electron
donor nitrosyl groups in highly unsaturated binuclear
rhenium carbonyl nitrosyls",
journal = j-IJQC,
volume = "109",
number = "10",
pages = "2273--2285",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22171",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "31 Mar 2009",
}
@Article{Lankau:2009:NHB,
author = "Timm Lankau and Chin-Hui Yu",
title = "The {NHN$^+$} hydrogen bridge between 4,5-dihydro-1
{H}-imidazole and various amines",
journal = j-IJQC,
volume = "109",
number = "10",
pages = "2286--2296",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22159",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Mar 2009",
}
@Article{Sakimoto:2009:TIT,
author = "Yukiko Sakimoto and Kimihiko Hirao and Djamaladdin G.
Musaev",
title = "Theoretical insights into the thiol reductase activity
of ebtellur",
journal = j-IJQC,
volume = "109",
number = "10",
pages = "2297--2307",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22158",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Mar 2009",
}
@Article{Kina:2009:IQM,
author = "Daisuke Kina and Pooja Arora and Akira Nakayama and
Takeshi Noro and Mark S. Gordon and Tetsuya Taketsugu",
title = "Ab initio {QM\slash MM} excited-state molecular
dynamics study of coumarin 151 in water solution",
journal = j-IJQC,
volume = "109",
number = "10",
pages = "2308--2318",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22157",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Mar 2009",
}
@Article{Nakao:2009:TIB,
author = "Yoshihide Nakao and Ken Saito and Shigeyoshi Sakaki",
title = "Theoretical investigation of {$ \mu $-O-bridged}
dinuclear {Re} complexes: {Electronic} structure,
bonding nature, and absorption spectra",
journal = j-IJQC,
volume = "109",
number = "10",
pages = "2319--2327",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22172",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Mar 2009",
}
@Article{Lendvay:2009:P,
author = "Gy{\"o}rgy Lendvay and P{\'e}ter R. Surj{\'a}n and
P{\'e}ter G. Szalay",
title = "Preface",
journal = j-IJQC,
volume = "109",
number = "11",
pages = "2329--2330",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22274",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:47 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 May 2009",
}
@Article{Anonymous:2009:IML,
author = "Anonymous",
title = "{Istvan Mayer}: {List} of publications",
journal = j-IJQC,
volume = "109",
number = "11",
pages = "2331--2339",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22275",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 May 2009",
}
@Article{Angyan:2009:ELS,
author = "J. G. {\'A}ngy{\'a}n",
title = "Electron localization and the second moment of the
exchange hole",
journal = j-IJQC,
volume = "109",
number = "11",
pages = "2340--2347",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22223",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Apr 2009",
}
@Article{Borges:2009:EES,
author = "Itamar {Borges, Jr.} and Ad{\'e}lia J. A. Aquino and
Mario Barbatti and Hans Lischka",
title = "The electronically excited states of {RDX}
(hexahydro-1,3,5-trinitro-1,3,5-triazine): {Vertical}
excitations",
journal = j-IJQC,
volume = "109",
number = "11",
pages = "2348--2355",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22043",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Apr 2009",
}
@Article{Carbo-Dorca:2009:EVA,
author = "Ramon Carb{\'o}-Dorca and Ana Gallegos",
title = "Expectation value averages of size consistent
{Hermitian} operators and the definition of {Fukui}
functions",
journal = j-IJQC,
volume = "109",
number = "11",
pages = "2356--2364",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21968",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "18 Dec 2008",
}
@Article{Cernusak:2009:IMC,
author = "Ivan {\v{C}}ernu{\v{s}}{\'a}k and Monika
Aranyosiov{\'a} and Ol'Ga Voll{\'a}rov{\'a} and
Du{\v{s}}an Veli{\v{c}} and Ol'Ga Kirdajov{\'a} and
J{\'a}n Benko",
title = "Interaction of monovalent cations with acetonitrile",
journal = j-IJQC,
volume = "109",
number = "11",
pages = "2365--2372",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22242",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Apr 2009",
}
@Article{Chattaraj:2009:MDS,
author = "P. K. Chattaraj and S. Giri",
title = "Multi-decker sandwich complexes using {Be$_3^{2-}$}
and {Mg$_3^{2-}$} dianions",
journal = j-IJQC,
volume = "109",
number = "11",
pages = "2373--2382",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22124",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Mar 2009",
}
@Article{Cooper:2009:ABF,
author = "David L. Cooper and Robert Ponec",
title = "Anatomy of bond formation: {Insights} from the
analysis of domain-averaged {Fermi} holes in momentum
space",
journal = j-IJQC,
volume = "109",
number = "11",
pages = "2383--2392",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22046",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Apr 2009",
}
@Article{Czako:2009:PAE,
author = "G{\'a}bor Czak{\'o} and Bal{\'a}zs Nagy and Gyula Tasi
and {\'A}rp{\'a}d Somogyi and J{\'a}n {\v{S}}imunek and
Jozef Noga and Bastiaan J. Braams and Joel M. Bowman
and Attila G. Cs{\'a}sz{\'a}r",
title = "Proton affinity and enthalpy of formation of
formaldehyde",
journal = j-IJQC,
volume = "109",
number = "11",
pages = "2393--2409",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22009",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Mar 2009",
}
@Article{Gori-Giorgi:2009:SDE,
author = "Paola Gori-Giorgi and Andreas Savin",
title = "Study of the discontinuity of the exchange-correlation
potential in an exactly soluble case",
journal = j-IJQC,
volume = "109",
number = "11",
pages = "2410--2415",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22021",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Apr 2009",
}
@Article{Hamza:2009:MHA,
author = "Andrea Hamza and Andr{\'a}s Stirling and Tibor
Andr{\'a}s Rokob and Imre P{\'a}pai",
title = "Mechanism of hydrogen activation by frustrated {Lewis}
pairs: {A} molecular orbital approach",
journal = j-IJQC,
volume = "109",
number = "11",
pages = "2416--2425",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22203",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Apr 2009",
}
@Article{Havenith:2009:DVB,
author = "R. W. A. Havenith and J. H. van Lenthe",
title = "Delocalization in valence {bond---Hyperconjugation}",
journal = j-IJQC,
volume = "109",
number = "11",
pages = "2426--2429",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22018",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Apr 2009",
}
@Article{Herrmann:2009:ROB,
author = "Carmen Herrmann and Maren Podewitz and Markus Reiher",
title = "Restrained optimization of broken-symmetry
determinants",
journal = j-IJQC,
volume = "109",
number = "11",
pages = "2430--2446",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21997",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Feb 2009",
}
@Article{Karadakov:2009:CBP,
author = "Peter B. Karadakov and David L. Cooper",
title = "Comparison between the performances of the
spin-projected {Hartree--Fock}, generalized
valence-bond, and spin-coupled approaches",
journal = j-IJQC,
volume = "109",
number = "11",
pages = "2447--2455",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22004",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Apr 2009",
}
@Article{Karwowski:2009:IPQ,
author = "Jacek Karwowski",
title = "Inverse problems in quantum chemistry",
journal = j-IJQC,
volume = "109",
number = "11",
pages = "2456--2463",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22048",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
note = "See erratum \cite{Karwowski:2010:EIP}.",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Apr 2009",
}
@Article{Kikuchi:2009:OBE,
author = "Yasuaki Kikuchi and Yutaka Imamura and Hiromi Nakai",
title = "One-body energy decomposition schemes revisited:
{Assessment} of {Mulliken-}, {Grid-}, and conventional
energy density analyses",
journal = j-IJQC,
volume = "109",
number = "11",
pages = "2464--2473",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22017",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Mar 2009",
}
@Article{Kvamme:2009:RBS,
author = "Brandon Kvamme and Matthew C. F. Wander and Aurora E.
Clark",
title = "The role of basis set superposition error in water
addition reactions to {Ln(III)} cations",
journal = j-IJQC,
volume = "109",
number = "11",
pages = "2474--2481",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22139",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Apr 2009",
}
@Article{Levi:2009:NIC,
author = "C. Levi and G. J. Hal{\'a}sz and {\'A}. Vib{\'o}k and
I. Bar and Y. Zeiri and R. Kosloff and M. Baer",
title = "A novel intraline of conical intersections for
methylamine: {A} theoretical study",
journal = j-IJQC,
volume = "109",
number = "11",
pages = "2482--2489",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21940",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Dec 2008",
}
@Article{Nagy:2009:RRE,
author = "{\'A}. Nagy and E. Romera",
title = "Relative {R{\'e}nyi} entropy for atoms",
journal = j-IJQC,
volume = "109",
number = "11",
pages = "2490--2494",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21962",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Dec 2008",
}
@Article{Nalewajski:2009:IOC,
author = "Roman F. Nalewajski",
title = "Information origins of the chemical bond: {Bond}
descriptors from molecular communication channels in
orbital resolution",
journal = j-IJQC,
volume = "109",
number = "11",
pages = "2495--2506",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21932",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "8 Jan 2009",
}
@Article{Palusiak:2009:ECT,
author = "Marcin Palusiak and C{\'e}lia Fonseca Guerra and F.
Matthias Bickelhaupt",
title = "$ \pi $-Electronic communication through mono and
multinuclear {gold(I)} complexes",
journal = j-IJQC,
volume = "109",
number = "11",
pages = "2507--2519",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22187",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Apr 2009",
}
@Article{Pernal:2009:OFE,
author = "Katarzyna Pernal and Tomasz A. Wesolowski",
title = "Orbital-free effective embedding potential:
{Density}-matrix functional theory case",
journal = j-IJQC,
volume = "109",
number = "11",
pages = "2520--2525",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22016",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Apr 2009",
}
@Article{Petrov:2009:HSB,
author = "Kl{\'a}ra Tarcsay Petrov and Tam{\'a}s Veszpr{\'e}mi",
title = "Hydrogen and silyl bridges in group 13 and 14 atom
containing molecules",
journal = j-IJQC,
volume = "109",
number = "11",
pages = "2526--2541",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22089",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Apr 2009",
}
@Article{Popelier:2009:GFH,
author = "Paul L. A. Popelier and {\'E}ric A. G. Br{\'e}mond",
title = "Geometrically faithful homeomorphisms between the
electron density and the bare nuclear potential",
journal = j-IJQC,
volume = "109",
number = "11",
pages = "2542--2553",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22215",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Apr 2009",
}
@Article{Rolik:2009:MMP,
author = "Zolt{\'a}n Rolik and {\'A}gnes Szabados",
title = "Multipartitioning {M{\o}ller--Plesset} perturbation
theory: {Size}-extensivity at third order and symmetry
conservation",
journal = j-IJQC,
volume = "109",
number = "11",
pages = "2554--2563",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22059",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
note = "See erratum \cite{Rolik:2011:EMM}.",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Apr 2009",
}
@Article{Salvador:2009:CAT,
author = "Pedro Salvador",
title = "Convergence acceleration techniques for non-{Hermitian
SCF} problems",
journal = j-IJQC,
volume = "109",
number = "11",
pages = "2564--2571",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22103",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Apr 2009",
}
@Article{Salvador:2009:QAE,
author = "Pedro Salvador and Xavier Fradera and Miquel Duran",
title = "Quantitative assessment of the effect of basis set
superposition error on the electron density of
molecular complexes by means of quantum molecular
similarity measures",
journal = j-IJQC,
volume = "109",
number = "11",
pages = "2572--2580",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22039",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Apr 2009",
}
@Article{Sizova:2009:AOS,
author = "Olga V. Sizova and Leonid V. Skripnikov and Alexander
Yu Sokolov and Vladimir V. Sizov",
title = "Atomic-orbital-symmetry based $ \sigma $-, $ \pi $-,
and $ \delta $-decomposition analysis of bond orders",
journal = j-IJQC,
volume = "109",
number = "11",
pages = "2581--2590",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21978",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Apr 2009",
}
@Article{Stirling:2009:PII,
author = "Andr{\'a}s Stirling and Imre Bak{\'o} and
L{\'a}szl{\'o} Kocsis and L{\'a}szl{\'o} Hajba and
J{\'a}nos Mink",
title = "Pt({II})-ion hydration: {Structural} and vibrational
characteristics from theory and experiment",
journal = j-IJQC,
volume = "109",
number = "11",
pages = "2591--2598",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22151",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Apr 2009",
}
@Article{Tasi:2009:EDB,
author = "Gyula Tasi and D{\'o}ra Barna",
title = "Energy decomposition based on the extended virial
theorem: {Hartree--Fock} and second-order
{M{\o}ller--Plesset} results",
journal = j-IJQC,
volume = "109",
number = "11",
pages = "2599--2605",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21960",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Dec 2008",
}
@Article{Tchougreeff:2009:NER,
author = "Andrei L. Tchougr{\'e}eff and Richard Dronskowski",
title = "Nephelauxetic effect revisited",
journal = j-IJQC,
volume = "109",
number = "11",
pages = "2606--2621",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21989",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Apr 2009",
}
@Article{Valdemoro:2009:TAP,
author = "C. Valdemoro and D. R. Alcoba and L. M. Tel and E.
P{\'e}rez-Romero",
title = "Theoretical and applicative properties of the
correlation and {$G$}-particle-hole matrices",
journal = j-IJQC,
volume = "109",
number = "11",
pages = "2622--2638",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22042",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Apr 2009",
}
@Article{Morishita:2009:P,
author = "Masao Morishita and Yasuji Muramatsu and Kazuyoshi
Ogasawara and Masahiko Morinaga",
title = "Preface",
journal = j-IJQC,
volume = "109",
number = "12",
pages = "2639--2639",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22209",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:47 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Jun 2009",
}
@Article{Anonymous:2009:LPa,
author = "Anonymous",
title = "List of participants",
journal = j-IJQC,
volume = "109",
number = "12",
pages = "2640--2646",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22210",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Jun 2009",
}
@Article{Navrotsky:2009:EON,
author = "Alexandra Navrotsky",
title = "Energetics of oxide nanoparticles",
journal = j-IJQC,
volume = "109",
number = "12",
pages = "2647--2657",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21981",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 May 2009",
}
@Article{Kowada:2009:TCE,
author = "Y. Kowada and W. Nishitani and K. Ogasawara",
title = "Total cluster energy calculation of lithium ion
conductors by the {DV-$ X_\alpha $} method",
journal = j-IJQC,
volume = "109",
number = "12",
pages = "2658--2663",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22084",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 May 2009",
}
@Article{Fukushima:2009:GQM,
author = "Kimichika Fukushima",
title = "A {Gaussian} quadrature method for total energy
analysis in electronic state calculations",
journal = j-IJQC,
volume = "109",
number = "12",
pages = "2664--2671",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22154",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 May 2009",
}
@Article{Ogasawara:2009:FPC,
author = "K. Ogasawara and A. Chaya and S. Watanabe and H.
Yoshida",
title = "First-principles calculation of magnetic circular
dichroism of transition-metal {L$_{2, 3}$}-edge
{X}-ray absorption near-edge structures",
journal = j-IJQC,
volume = "109",
number = "12",
pages = "2672--2676",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22239",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Jun 2009",
}
@Article{Ishimoto:2009:RMM,
author = "Takayoshi Ishimoto and Masanori Tachikawa and Umpei
Nagashima",
title = "Review of multicomponent molecular orbital method for
direct treatment of nuclear quantum effect",
journal = j-IJQC,
volume = "109",
number = "12",
pages = "2677--2694",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22069",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 May 2009",
}
@Article{Morishita:2009:FEI,
author = "M. Morishita and H. Yamamoto and S. Shikada and M.
Kusumoto and Y. Matsumoto and A. Onoue and N. Nishimura
and H. Ohtani",
title = "Formation energies of the intermetallic compounds at
the ground and thermally excited states determined by
the ab initio energetic calculation and calorimetric
measurement",
journal = j-IJQC,
volume = "109",
number = "12",
pages = "2695--2705",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22060",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 May 2009",
}
@Article{Akama:2009:ETD,
author = "Tomoko Akama and Masato Kobayashi and Hiromi Nakai",
title = "Electronic temperature in divide-and-conquer
electronic structure calculation revisited:
{Assessment} and improvement of self-consistent field
convergence",
journal = j-IJQC,
volume = "109",
number = "12",
pages = "2706--2713",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22229",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 May 2009",
}
@Article{Guo:2009:ISN,
author = "Jinghua Guo",
title = "Interface science in nanoparticles: {An} electronic
structure view of photon-in\slash photon-out
soft-{X}-ray spectroscopy",
journal = j-IJQC,
volume = "109",
number = "12",
pages = "2714--2721",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22174",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 May 2009",
}
@Article{Shimomura:2009:HRS,
author = "Kenta Shimomura and Yasuji Muramatsu and Jonathan D.
Denlinger and Eric M. Gullikson",
title = "High-resolution soft {X}-ray spectral analysis in the
{C $K$} region of titanium carbide using the {DV-$
X_\alpha $} molecular orbital method",
journal = j-IJQC,
volume = "109",
number = "12",
pages = "2722--2727",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22082",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 May 2009",
}
@Article{Amano:2009:ESC,
author = "Taiji Amano and Yasuji Muramatsu",
title = "Electronic structure calculations of carbon nanohorns
for their chemical state analysis using soft {X}-ray
spectroscopy",
journal = j-IJQC,
volume = "109",
number = "12",
pages = "2728--2733",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22040",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 May 2009",
}
@Article{Ishii:2009:SSM,
author = "Tomohiko Ishii and Shino Tsuboi and Shohei Yukinari
and Genta Sakane and Masahiro Yamashita and Brian K.
Breedlove",
title = "{$2$D} spectrochemical series of {ML$_6$} metal
complexes for controlling the ligand field splitting",
journal = j-IJQC,
volume = "109",
number = "12",
pages = "2734--2743",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22044",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 May 2009",
}
@Article{Suzuki:2009:CES,
author = "Chikashi Suzuki and Tsuyoshi Nishi and Masami Nakada
and Mitsuo Akabori and Masaru Hirata and Yoshiyuki
Kaji",
title = "Calculation of the electronic structure of {AmO$_2$}
and {Pr$_6$O$_{11}$} for {XANES} analysis with redox
property",
journal = j-IJQC,
volume = "109",
number = "12",
pages = "2744--2752",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22191",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 May 2009",
}
@Article{Kowada:2009:FSP,
author = "Y. Kowada and S. Noma and K. Ogasawara",
title = "Fluorescence spectra of {Pr$^{3+}$} ions in phosphate
materials calculated by the {DVME} method",
journal = j-IJQC,
volume = "109",
number = "12",
pages = "2753--2757",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22138",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 May 2009",
}
@Article{Mizuno:2009:ILD,
author = "Masataka Mizuno and Hideki Araki and Yasuharu Shirai",
title = "Investigation of lattice defects in {LaNi$_5$} by
positron annihilation spectroscopy and first-principles
calculations",
journal = j-IJQC,
volume = "109",
number = "12",
pages = "2758--2763",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22080",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 May 2009",
}
@Article{Hayafuji:2009:LED,
author = "Yoshinori Hayafuji and Kengo Ohmori and Kazushi Igei
and Nobuo Kambara",
title = "Light emission due to the quantum confinement of
carriers in silicon-based nanostructures",
journal = j-IJQC,
volume = "109",
number = "12",
pages = "2764--2772",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22279",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 May 2009",
}
@Article{Takashima:2009:DSE,
author = "Akito Takashima and Toshiaki Nishii and Jun Onoe",
title = "{DV-$ X_\alpha $} study on the electronic structure of
{C$_{120}$} isomers derived from the general
{Stone--Wales} rearrangement",
journal = j-IJQC,
volume = "109",
number = "12",
pages = "2773--2779",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22100",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 May 2009",
}
@Article{Fujiwara:2009:MOS,
author = "Yasuhiro Fujiwara and Tomohiko Yoshioka and Junzo
Tanaka",
title = "Molecular orbital study on a mechanism of adhesion
between carbides and optical glass with high refractive
index",
journal = j-IJQC,
volume = "109",
number = "12",
pages = "2780--2787",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22122",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 May 2009",
}
@Article{Sugihara:2009:HTP,
author = "Sunao Sugihara and Chikashi Suzuki and Ryohei Kameya",
title = "High thermoelectric performance of metal-substituted
samples of {$ \alpha $-Fe$_2$O$_3$} and computation of
their electronic structures by the {DV-$ X_\alpha $}
method",
journal = j-IJQC,
volume = "109",
number = "12",
pages = "2788--2792",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22282",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 May 2009",
}
@Article{Hirate:2009:QAU,
author = "H. Hirate and Y. Saito and I. Nakaya and H. Sawai and
Y. Shinzato and H. Yukawa and M. Morinaga and T. Baba
and H. Nakai",
title = "Quantitative approach to the understanding of
catalytic effect of metal oxides on the desorption
reaction of {MgH$_2$}",
journal = j-IJQC,
volume = "109",
number = "12",
pages = "2793--2800",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22075",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "11 May 2009",
}
@Article{Sabin:2009:FHF,
author = "John R. Sabin and N. Yngve {\"O}hrn",
title = "{Frank E. Harris}: The first 80 years",
journal = j-IJQC,
volume = "109",
number = "13",
pages = "2801--2801",
day = "5",
month = nov,
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22188",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:47 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/bibnet/authors/h/harris-frank-e.bib;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Apr 2009",
}
@Article{Anonymous:2009:SPA,
author = "Anonymous",
title = "A short photo album of {Frank Harris}",
journal = j-IJQC,
volume = "109",
number = "13",
pages = "2802--2802",
day = "5",
month = nov,
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22258",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/bibnet/authors/h/harris-frank-e.bib;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Apr 2009",
}
@Article{Anonymous:2009:FHL,
author = "Anonymous",
title = "{Frank E. Harris}: List of Publications",
journal = j-IJQC,
volume = "109",
number = "13",
pages = "2803--2816",
day = "5",
month = nov,
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22189",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/bibnet/authors/h/harris-frank-e.bib;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Apr 2009",
}
@Article{Taylor:2009:FHB,
author = "Howard S. Taylor",
title = "{Frank Harris}: The {Berkeley} years---{A} personal
memoir",
journal = j-IJQC,
volume = "109",
number = "13",
pages = "2817--2820",
day = "5",
month = nov,
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22173",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/bibnet/authors/h/harris-frank-e.bib;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Apr 2009",
}
@Article{Monkhorst:2009:MAF,
author = "Hendrik J. Monkhorst",
title = "My association with {Frank Harris}: {An} arc of
forty-four years",
journal = j-IJQC,
volume = "109",
number = "13",
pages = "2821--2825",
day = "5",
month = nov,
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22115",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/bibnet/authors/h/harris-frank-e.bib;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Apr 2009",
}
@Article{Temme:2009:LAF,
author = "Nico M. Temme",
title = "The leaky aquifer function revisited",
journal = j-IJQC,
volume = "109",
number = "13",
pages = "2826--2830",
day = "5",
month = nov,
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22130",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Apr 2009",
}
@Article{Zivkovic:2009:EMT,
author = "Tomislav P. {\v{Z}}ivkovi{\'c}",
title = "Exact mathematical treatment of the modifications of
finite-dimensional quantum systems",
journal = j-IJQC,
volume = "109",
number = "13",
pages = "2831--2859",
day = "5",
month = nov,
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22227",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Apr 2009",
}
@Article{Brandas:2009:TCS,
author = "Erkki J. Br{\"a}ndas",
title = "A theorem for complex symmetric matrices revisited",
journal = j-IJQC,
volume = "109",
number = "13",
pages = "2860--2865",
day = "5",
month = nov,
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22097",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "12 Mar 2009",
}
@Article{Linderberg:2009:SRC,
author = "Jan Linderberg",
title = "Separable representations of the {Coulomb}
interaction",
journal = j-IJQC,
volume = "109",
number = "13",
pages = "2866--2871",
day = "5",
month = nov,
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22208",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Apr 2009",
}
@Article{Przybytek:2009:IOF,
author = "Michal Przybytek and Bogumil Jeziorski and Krzysztof
Szalewicz",
title = "Infinite-order functional for nonlinear parameters
optimization in explicitly correlated coupled cluster
theory",
journal = j-IJQC,
volume = "109",
number = "13",
pages = "2872--2884",
day = "5",
month = nov,
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22214",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Apr 2009",
}
@Article{Huntington:2009:IHT,
author = "Lee M. J. Huntington and Marcel Nooijen",
title = "An {SO(4)} invariant {Hamiltonian} and the two-body
bound state. {I}: {Coulomb} interaction between two
spinless particles",
journal = j-IJQC,
volume = "109",
number = "13",
pages = "2885--2896",
day = "5",
month = nov,
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22206",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Apr 2009",
}
@Article{Kryachko:2009:FSC,
author = "Eugene S. Kryachko",
title = "Few sketches on connections between the {Riccati} and
{Ermakov--Milne--Pinney} equations",
journal = j-IJQC,
volume = "109",
number = "13",
pages = "2897--2902",
day = "5",
month = nov,
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22259",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Apr 2009",
}
@Article{Karwowski:2009:EDS,
author = "Jacek Karwowski and Grzegorz Pestka",
title = "Energy-dependent scaling of the {Dirac} equation",
journal = j-IJQC,
volume = "109",
number = "13",
pages = "2903--2908",
day = "5",
month = nov,
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22240",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Apr 2009",
}
@Article{Eliav:2009:IHH,
author = "Ephraim Eliav and Anastasia Borschevsky and K. R.
Shamasundar and Sourav Pal and Uzi Kaldor",
title = "Intermediate {Hamiltonian Hilbert} space coupled
cluster method: {Theory} and pilot application",
journal = j-IJQC,
volume = "109",
number = "13",
pages = "2909--2915",
day = "5",
month = nov,
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22155",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Apr 2009",
}
@Article{Kunikeev:2009:NSA,
author = "Sharif Kunikeev and David L. Freeman and J. D. Doll",
title = "A numerical study of the asymptotic convergence
characteristics of partial averaged and reweighted
{Fourier} path integral methods",
journal = j-IJQC,
volume = "109",
number = "13",
pages = "2916--2925",
day = "5",
month = nov,
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22241",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Apr 2009",
}
@Article{Hoggan:2009:GTE,
author = "Philip E. Hoggan",
title = "General two-electron exponential type orbital
integrals in polyatomics without orbital translations",
journal = j-IJQC,
volume = "109",
number = "13",
pages = "2926--2932",
day = "5",
month = nov,
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22128",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Apr 2009",
}
@Article{Sabin:2009:ARS,
author = "John R. Sabin and Jens Oddershede",
title = "An analytical representation of shell corrections for
stopping power",
journal = j-IJQC,
volume = "109",
number = "13",
pages = "2933--2936",
day = "5",
month = nov,
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22126",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Apr 2009",
}
@Article{Micha:2009:CRG,
author = "David A. Micha",
title = "Chemical reactions in the gas phase and in condensed
matter: {From} wavefunctions to density operators",
journal = j-IJQC,
volume = "109",
number = "13",
pages = "2937--2942",
day = "5",
month = nov,
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22212",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Apr 2009",
}
@Article{Trickey:2009:CKS,
author = "S. B. Trickey and V. V. Karasiev and R. S. Jones",
title = "Conditions on the {Kohn--Sham} kinetic energy and
associated density",
journal = j-IJQC,
volume = "109",
number = "13",
pages = "2943--2952",
day = "5",
month = nov,
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22312",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "3 Jun 2009",
}
@Article{Shimazaki:2009:BZI,
author = "Tomomi Shimazaki and So Hirata",
title = "On the {Brillouin}-zone integrations in second-order
many-body perturbation calculations for extended
systems of one-dimensional periodicity",
journal = j-IJQC,
volume = "109",
number = "13",
pages = "2953--2959",
day = "5",
month = nov,
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22176",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Apr 2009",
}
@Article{Fripiat:2009:ECE,
author = "Joseph G. Fripiat and Joseph Delhalle",
title = "Efficient calculation of the exchange in the {Fourier}
representation of {HF-LCAO-CO} equations for {1D}
periodic systems",
journal = j-IJQC,
volume = "109",
number = "13",
pages = "2960--2967",
day = "5",
month = nov,
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22104",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Apr 2009",
}
@Article{Talman:2009:NOF,
author = "J. D. Talman and J. Delhalle and J. G. Fripiat",
title = "Numerical orbital {Fourier} space approach to polymer
band-structure calculations",
journal = j-IJQC,
volume = "109",
number = "13",
pages = "2968--2977",
day = "5",
month = nov,
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22161",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Apr 2009",
}
@Article{Zhou:2009:KIM,
author = "Bo Zhou and Nenad Trinajsti{\'c}",
title = "The {Kirchhoff} index and the matching number",
journal = j-IJQC,
volume = "109",
number = "13",
pages = "2978--2981",
day = "5",
month = nov,
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21915",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Oct 2008",
}
@Article{Randic:2009:SLG,
author = "Milan Randi{\'c} and Marjan Vra{\v{c}}ko and Marjana
Novi{\v{c}} and Dejan Plav{\v{s}}i{\'c}",
title = "Spectrum-like graphical representation of {RNA}
secondary structure",
journal = j-IJQC,
volume = "109",
number = "13",
pages = "2982--2995",
day = "5",
month = nov,
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22175",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Apr 2009",
}
@Article{Cherkes:2009:SHS,
author = "Ira Cherkes and Shachar Klaiman and Nimrod Moiseyev",
title = "Spanning the {Hilbert} space with an even tempered
{Gaussian} basis set",
journal = j-IJQC,
volume = "109",
number = "13",
pages = "2996--3002",
day = "5",
month = nov,
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22090",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Apr 2009",
}
@Article{Kaijser:2009:WQC,
author = "Per Kaijser",
title = "Will quantum chemistry benefit from quantum
computers?",
journal = j-IJQC,
volume = "109",
number = "13",
pages = "3003--3007",
day = "5",
month = nov,
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22062",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Apr 2009",
}
@Article{Beebe:2009:NML,
author = "Nelson H. F. Beebe",
title = "A new math library",
journal = j-IJQC,
volume = "109",
number = "13",
pages = "3008--3025",
day = "5",
month = nov,
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22266",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
abstract = "The design and development of a new mathematical
function library is described. The library extends
programming support to decimal, as well as binary,
arithmetic, and aims to influence the future evolution
of floating-point support in programming languages,
libraries, and hardware. It encourages and facilitates
research in new computer-arithmetic designs, and the
analysis and comparison of historical ones.",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
keywords = "binary arithmetic; computer arithmetic; decimal
arithmetic; elementary functions; floating-point
arithmetic; hexadecimal arithmetic; input/output
conversions; integer arithmetic; interpreted languages;
mathematical software library; number bases;
octuple-precision arithmetic; pair-precision
arithmetic; programming languages; scripting languages;
special functions; wobbling precision",
onlinedate = "29 Jun 2009",
pagecount = "15",
remark = "Submitted 28 January 2009; accepted 17 March 2009.",
}
@Article{Maiti:2009:DDF,
author = "Buddhadev Maiti and Patrick M. McLaurin and Raymond
Sadeghi and S. Ajith Perera and Jorge A. Morales",
title = "Dynamics for the dynamic {Frank Harris}: {Exploring
H$^+$} + {CF$_4$} at {E$_{lab}$} = 20 and 30 {eV}",
journal = j-IJQC,
volume = "109",
number = "13",
pages = "3026--3035",
day = "5",
month = nov,
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22205",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/bibnet/authors/h/harris-frank-e.bib;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Apr 2009",
}
@Article{Guevara:2009:AFP,
author = "Nicolais L. Guevara and Frank E. Harris and Alexander
V. Turbiner",
title = "An accurate few-parameter ground state wave function
for the lithium atom",
journal = j-IJQC,
volume = "109",
number = "13",
pages = "3036--3040",
day = "5",
month = nov,
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22217",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Apr 2009",
}
@Article{Cruz:2009:SCS,
author = "Salvador A. Cruz and Ricardo
Col{\'\i}n-Rodr{\'\i}guez",
title = "Spheroidal confinement of a single electron and of the
hydrogen atom, the {H} and {HeH$^{++}$} molecular ions
with arbitrary nuclear positions along the major axis",
journal = j-IJQC,
volume = "109",
number = "13",
pages = "3041--3054",
day = "5",
month = nov,
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22257",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Apr 2009",
}
@Article{Paulus:2009:AMI,
author = "Beate Paulus and Krzysztof Rosciszewski",
title = "Application of the method of increments to the
adsorption of {H$_2$S} on graphene",
journal = j-IJQC,
volume = "109",
number = "13",
pages = "3055--3062",
day = "5",
month = nov,
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22233",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Apr 2009",
}
@Article{Stolterfoht:2009:SOC,
author = "N. Stolterfoht and R. Cabrera-Trujillo and P. S.
Krsti{\'c} and Y. {\"O}hrn and E. Deumens and J. R.
Sabin",
title = "Stueckelberg oscillations in the charge transfer into
the n = 2 and n = 3 shells of {He$^2$} on collision
with {H}",
journal = j-IJQC,
volume = "109",
number = "13",
pages = "3063--3074",
day = "5",
month = nov,
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22149",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Apr 2009",
}
@Article{Dufty:2009:QPD,
author = "James Dufty and Sandipan Dutta and Michael Bonitz and
Alexei Filinov",
title = "Quantum potential for diffraction and exchange
effects",
journal = j-IJQC,
volume = "109",
number = "13",
pages = "3082--3092",
day = "5",
month = nov,
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22234",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Apr 2009",
}
@Article{Xu:2009:HUD,
author = "Bing Xu and Qian-Shu Li and Yaoming Xie and R. Bruce
King and Henry F. {Schaefer III}",
title = "The highly unsaturated dimetal hexacarbonyls of
manganese and rhenium: {Alternatives} to a formal
metal--metal quintuple bond",
journal = j-IJQC,
volume = "109",
number = "13",
pages = "3082--3092",
day = "5",
month = nov,
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22150",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Apr 2009",
}
@Article{Randic:2009:IAC,
author = "Milan Randi{\'c} and Marjana Novi{\v{c}} and
Dra{\v{z}}en Viki{\'c}-Topi{\'c} and Dejan
Plav{\v{s}}i{\'c}",
title = "On intramolecular average {$^{13}$C} chemical shift in
nonanes",
journal = j-IJQC,
volume = "109",
number = "13",
pages = "3093--3102",
day = "5",
month = nov,
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22116",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 Apr 2009",
}
@Article{Champagne:2009:PSH,
author = "Beno{\^\i}t Champagne and Bernard Kirtman",
title = "Polarizabilities and second hyperpolarizabilities of
hydrogen chains using the spin-component-scaled
{M{\o}ller--Plesset} second-order method",
journal = j-IJQC,
volume = "109",
number = "13",
pages = "3103--3111",
day = "5",
month = nov,
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22177",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Apr 2009",
}
@Article{Byrd:2009:PES,
author = "Jason N. Byrd and John A. {Montgomery, Jr.} and H.
Harvey Michels and Robin C{\^o}t{\'e}",
title = "Potential energy surface of the {1$^2$A$ \prime $}
{Li$_2$} + {Li} doublet ground state",
journal = j-IJQC,
volume = "109",
number = "13",
pages = "3112--3119",
day = "5",
month = nov,
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22063",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "21 Apr 2009",
}
@Article{Smuczynska:2009:ELC,
author = "Sylwia Smuczy{\'n}ska and Jack Simons",
title = "Effects of local {Coulomb} potentials on acid and base
protonation--deprotonation rates and equilibria",
journal = j-IJQC,
volume = "109",
number = "13",
pages = "3120--3130",
day = "5",
month = nov,
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22230",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Apr 2009",
}
@Article{Corn:2009:IAC,
author = "Brittany Corn and Svetlana A. Malinovskaya",
title = "An ab initio analysis of charge redistribution upon
isomerization of retinal in rhodopsin and
bacteriorhodopsin",
journal = j-IJQC,
volume = "109",
number = "13",
pages = "3131--3141",
day = "5",
month = nov,
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22192",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:47 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Apr 2009",
}
@Article{Wang:2009:P,
author = "Yan Alexander Wang and Erkki J. Br{\"a}ndas and Jean
Maruani",
title = "Preface",
journal = j-IJQC,
volume = "109",
number = "14",
pages = "3143--3144",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22380",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:48 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Jul 2009",
}
@Article{Anonymous:2009:LPb,
author = "Anonymous",
title = "List of participants",
journal = j-IJQC,
volume = "109",
number = "14",
pages = "3145--3170",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22379",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Jul 2009",
}
@Article{Morales:2009:IPS,
author = "J. Morales and G. Ovando and J. J. Pe{\~n}a and G.
Ares de Parga",
title = "Isospectral potentials for the {Schr{\"o}dinger}
equation with a position-dependent mass:
{Free}-particle potential model",
journal = j-IJQC,
volume = "109",
number = "14",
pages = "3171--3177",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22218",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 May 2009",
}
@Article{Alcoba:2009:CCS,
author = "D. R. Alcoba and C. Valdemoro and L. M. Tel and E.
P{\'e}rez-Romero",
title = "The correlation contracted {Schr{\"o}dinger} equation:
{An} accurate solution of the {$G$}-particle-hole
hypervirial",
journal = j-IJQC,
volume = "109",
number = "14",
pages = "3178--3190",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21943",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Mar 2009",
}
@Article{Reinhardt:2009:CDW,
author = "Peter Reinhardt and Philip E. Hoggan",
title = "Cusps and derivatives for wave-functions expanded in
{Slater} orbitals: {A} density study",
journal = j-IJQC,
volume = "109",
number = "14",
pages = "3191--3198",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22156",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 May 2009",
}
@Article{Zhang:2009:UDV,
author = "Yu Adam Zhang and Yan Alexander Wang",
title = "Are the unconventional density variations really
unconventional?",
journal = j-IJQC,
volume = "109",
number = "14",
pages = "3199--3216",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22330",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Aug 2009",
}
@Article{Mohazab:2009:SAU,
author = "Ali R. Mohazab and Steven S. Plotkin",
title = "Structural alignment using the generalized {Euclidean}
distance between conformations",
journal = j-IJQC,
volume = "109",
number = "14",
pages = "3217--3228",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22347",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Jul 2009",
}
@Article{Yuen:2009:IRQ,
author = "Wai Kong Yuen and Daniel G. Oblinsky and Robert D.
Giacometti and Stuart M. Rothstein",
title = "Improving reptation quantum {Monte Carlo}",
journal = j-IJQC,
volume = "109",
number = "14",
pages = "3229--3234",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22134",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 Apr 2009",
}
@Article{Zeng:2009:CNM,
author = "Tao Zeng and Hirotoshi Mori and Eisaku Miyoshi and
Mariusz Klobukowski",
title = "Calibration of new model core potentials for main
group elements",
journal = j-IJQC,
volume = "109",
number = "14",
pages = "3235--3245",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22120",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 May 2009",
}
@Article{Krykunov:2009:UEE,
author = "Mykhaylo Krykunov and Tom Ziegler",
title = "On the use of the exact exchange optimized effective
potential method for static response properties",
journal = j-IJQC,
volume = "109",
number = "14",
pages = "3246--3258",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21937",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Mar 2009",
}
@Article{Reinhardt:2009:NIB,
author = "P. Reinhardt and J.-P. Piquemal",
title = "New intermolecular benchmark calculations on the water
dimer: {SAPT} and supermolecular {post-Hartree--Fock}
approaches",
journal = j-IJQC,
volume = "109",
number = "14",
pages = "3259--3267",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22299",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Jun 2009",
}
@Article{Piecuch:2009:LEC,
author = "Piotr Piecuch and Jeffrey R. Gour and Marta W{\l}och",
title = "Left-eigenstate completely renormalized
equation-of-motion coupled-cluster methods: {Review} of
key concepts, extension to excited states of open-shell
systems, and comparison with electron-attached and
ionized approaches",
journal = j-IJQC,
volume = "109",
number = "14",
pages = "3268--3304",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22367",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Jul 2009",
}
@Article{Li:2009:EDP,
author = "Xiangzhu Li and Josef Paldus",
title = "Energetics of 1,n-didehydro-polyene diradicals and
performance of reduced multireference coupled-cluster
method",
journal = j-IJQC,
volume = "109",
number = "14",
pages = "3305--3314",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22186",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 May 2009",
}
@Article{Kitagawa:2009:BDB,
author = "Yasutaka Kitagawa and Yasuyuki Nakanishi and Toru
Saito and Takashi Kawakami and Mitsutaka Okumura and
Kizashi Yamaguchi",
title = "{BS} {DFT} and {BS HDFT} studies of {Cr Cr} sextuple
bond from the viewpoint of electron correlation
effects",
journal = j-IJQC,
volume = "109",
number = "14",
pages = "3315--3324",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21953",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 Feb 2009",
}
@Article{Malinovskaya:2009:OPT,
author = "S. V. Malinovskaya and A. V. Glushkov and O. Yu.
Khetselius and A. A. Svinarenko and E. V. Mischenko and
T. A. Florko",
title = "Optimized perturbation theory scheme for calculating
the interatomic potentials and hyperfine lines shift
for heavy atoms in the buffer inert gas",
journal = j-IJQC,
volume = "109",
number = "14",
pages = "3325--3329",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22352",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Jun 2009",
}
@Article{Khetselius:2009:RPT,
author = "O. Yu Khetselius",
title = "Relativistic perturbation theory calculation of the
hyperfine structure parameters for some heavy-element
isotopes",
journal = j-IJQC,
volume = "109",
number = "14",
pages = "3330--3335",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22269",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 May 2009",
}
@Article{Thonhauser:2009:NSP,
author = "T. Thonhauser and Davide Ceresoli and Nicola Marzari",
title = "{NMR} shifts for polycyclic aromatic hydrocarbons from
first-principles",
journal = j-IJQC,
volume = "109",
number = "14",
pages = "3336--3342",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21941",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Mar 2009",
}
@Article{Zurek:2009:NCC,
author = "Eva Zurek and Jochen Autschbach",
title = "{NMR} computations for carbon nanotubes from first
principles: {Present} status and future directions",
journal = j-IJQC,
volume = "109",
number = "14",
pages = "3343--3367",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22211",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 May 2009",
}
@Article{Wang:2009:ODM,
author = "Fan Wang and Fei Zhao and Bing-Wu Wang and Ming-Wei
Wang and Yuan-Zhu Zhang and Wei Wang and Song Gao and
Zhi-Da Chen",
title = "Orbital-dependent magnetic properties of molecular
cluster containing high-spin {Co(II)} ions",
journal = j-IJQC,
volume = "109",
number = "14",
pages = "3368--3378",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22137",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 May 2009",
}
@Article{Mitoraj:2009:OTI,
author = "Mariusz P. Mitoraj and Hongjuan Zhu and Artur Michalak
and Tom Ziegler",
title = "On the origin of the {\em trans\/}-influence in square
planar $ d^8$-complexes: {A} theoretical study",
journal = j-IJQC,
volume = "109",
number = "14",
pages = "3379--3386",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21910",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Oct 2008",
}
@Article{Guerout:2009:CRE,
author = "R. Gu{\'e}rout and P. Sold{\'a}n and M. Aymar and J.
Deiglmayr and O. Dulieu",
title = "Core repulsion effects in alkali trimers",
journal = j-IJQC,
volume = "109",
number = "14",
pages = "3387--3398",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22304",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Jun 2009",
}
@Article{Toutounji:2009:ZPL,
author = "Mohamad M. Toutounji",
title = "Zero-phonon line profiles in {Markovian} and
non-{Markovian} schemes in high-temperature systems:
{Applications} to glassy water and ethanol",
journal = j-IJQC,
volume = "109",
number = "14",
pages = "3399--3409",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22147",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 May 2009",
}
@Article{Guo:2009:GIS,
author = "Ya-Hui Guo and Rui-Feng Lu and Ke-Li Han and Guo-Zhong
He",
title = "Generation of an isolated sub-100 attosecond pulse in
a two-color laser field",
journal = j-IJQC,
volume = "109",
number = "14",
pages = "3410--3415",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22168",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 May 2009",
}
@Article{Tawada:2009:LCP,
author = "A. Tawada and K. Sugimori and M. Sano and S. Taniguchi
and H. Nagao and K. Nishikawa",
title = "Laser control of photodissociation process in diatomic
molecule",
journal = j-IJQC,
volume = "109",
number = "14",
pages = "3416--3422",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22162",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "14 May 2009",
}
@Article{Lefebvre:2009:ULI,
author = "R. Lefebvre and O. Atabek",
title = "Unusual low-intensity regime in laser-induced
molecular photodissociation",
journal = j-IJQC,
volume = "109",
number = "14",
pages = "3423--3429",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22248",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 May 2009",
}
@Article{Rezania:2009:SMM,
author = "Vahid Rezania and Jack A. Tuszynski",
title = "A stochastic model for microtubule dynamicity
involving mixtures of tubulin isotypes",
journal = j-IJQC,
volume = "109",
number = "14",
pages = "3430--3440",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21986",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Feb 2009",
}
@Article{Liu:2009:ISV,
author = "Lei Vincent Liu and Wei Quan Tian and Yan Alexander
Wang",
title = "Ab initio studies of vacancy-defected fullerenes and
single-walled carbon nanotubes",
journal = j-IJQC,
volume = "109",
number = "14",
pages = "3441--3456",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22298",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Jul 2009",
}
@Article{Phung:2009:ISM,
author = "T. V. B. Phung and T. Hashimoto and K. Nishikawa and
H. Nagao",
title = "Ab-initio studies of magnetic properties of
small-sized and cuboctahedral aluminum nanoclusters",
journal = j-IJQC,
volume = "109",
number = "14",
pages = "3457--3465",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.21913",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "20 Oct 2008",
}
@Article{Torres:2009:RGA,
author = "Edmanuel Torres and P. Ulrich Biedermann and Alexander
T. Blumenau",
title = "The role of gold adatoms in self-assembled monolayers
of thiol on {Au(111)}",
journal = j-IJQC,
volume = "109",
number = "14",
pages = "3466--3472",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22055",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "25 Feb 2009",
}
@Article{Glushkov:2009:EQC,
author = "A. V. Glushkov and P. A. Kondratenko and Ya. I. Lepikh
and A. P. Fedchuk and L. Lovett and A. A. Svinarenko",
title = "Electrodynamical and quantum-chemical approaches to
modeling the electrochemical and catalytic processes on
metals, metal alloys, and semiconductors",
journal = j-IJQC,
volume = "109",
number = "14",
pages = "3473--3481",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22338",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Jun 2009",
}
@Article{Badasyan:2009:IRN,
author = "Artem Badasyan and Zhirong Liu and Hue Sun Chan",
title = "Interplaying roles of native topology and chain length
in marginally cooperative and noncooperative folding of
small protein fragments",
journal = j-IJQC,
volume = "109",
number = "14",
pages = "3482--3499",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22272",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "19 May 2009",
}
@Article{Brandas:2009:MSO,
author = "Erkki J. Br{\"a}ndas",
title = "Microscopic self-organization and self-referential
systems: {A} progress report",
journal = j-IJQC,
volume = "109",
number = "14",
pages = "3500--3504",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22377",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "6 Jul 2009",
}
@Article{Ohrn:2009:I,
author = "N. Y. {\"O}hrn and J. R. Sabin",
title = "Introduction",
journal = j-IJQC,
volume = "109",
number = "15",
pages = "3505--3505",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22437",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:48 MDT 2011",
bibsource = "http://www.interscience.wiley.com/jpages/0020-7608;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://www3.interscience.wiley.com/journalfinder.html",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Sep 2009",
}
@Article{Jacquemin:2009:ISU,
author = "Denis Jacquemin and Ad{\`e}le D. Laurent and Eric A.
Perp{\`e}te and Jean-Marie Andr{\'e}",
title = "An ab initio simulation of the {UV\slash visible}
spectra of {$N$}-benzylideneaniline dyes",
journal = j-IJQC,
volume = "109",
number = "15",
pages = "3506--3515",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22303",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "17 Jul 2009",
}
@Article{Squire:2009:HCP,
author = "Richard H. Squire and Norman H. March and Michael L.
Booth",
title = "{HTSC} cuprate phase diagram using a modified
{Boson--Fermion--Gossamer} model describing competing
orders, a quantum critical point and possible resonance
complex",
journal = j-IJQC,
volume = "109",
number = "15",
pages = "3516--3532",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22305",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Jul 2009",
}
@Article{Binning:2009:DST,
author = "R. C. {Binning, Jr.} and Daniel E. Bacelo",
title = "A {DFT} study of two diiron {(II)} synthetic model
compounds and their {diiron(III)} peroxide oxygenation
products",
journal = j-IJQC,
volume = "109",
number = "15",
pages = "3533--3540",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22350",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Jul 2009",
}
@Article{Zhang:2009:PWA,
author = "Yu Zhang and J. L. Whitten",
title = "Photoemission into water adsorbed on metals: {Probing}
dissociative electron transfer using theory",
journal = j-IJQC,
volume = "109",
number = "15",
pages = "3541--3551",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22345",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Aug 2009",
}
@Article{Gidofalvi:2009:ESD,
author = "Gergely Gidofalvi and Ron Shepard",
title = "The evaluation of spin-density matrices within the
graphically contracted function method",
journal = j-IJQC,
volume = "109",
number = "15",
pages = "3552--3563",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22320",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "22 Jul 2009",
}
@Article{Boettger:2009:TZT,
author = "Jonathan C. Boettger",
title = "Theoretical zero-temperature isotherm and structural
phase stability of thorium dioxide",
journal = j-IJQC,
volume = "109",
number = "15",
pages = "3564--3569",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22376",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Aug 2009",
}
@Article{McBride:2009:DIM,
author = "Kendra L. McBride and John D. Head",
title = "{DFT} investigation of {MoS$_2$} nanoclusters used as
desulfurization catalysts",
journal = j-IJQC,
volume = "109",
number = "15",
pages = "3570--3582",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22328",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Aug 2009",
}
@Article{Takano:2009:DFS,
author = "Yu Takano and Haruki Nakamura",
title = "Density functional study of roles of porphyrin ring in
electronic structures of heme",
journal = j-IJQC,
volume = "109",
number = "15",
pages = "3583--3591",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22431",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Sep 2009",
}
@Article{Iordanov:2009:SBC,
author = "Tzvetelin D. Iordanov and Jesse L. Davis and Art{\"e}m
E. Masunov and Andrew Levenson and Olga V. Przhonska
and Alexei D. Kachkovski",
title = "Symmetry breaking in cationic polymethine dyes, part
1: {Ground} state potential energy surfaces and solvent
effects on electronic spectra of streptocyanines",
journal = j-IJQC,
volume = "109",
number = "15",
pages = "3592--3601",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22403",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 Aug 2009",
}
@Article{Phung:2009:TSI,
author = "Thi Viet Bac Phung and Taihei Hashimoto and Kyoshi
Nishikawa and Hidemi Nagao",
title = "Theoretical studies on ionization potential of
aluminum clusters",
journal = j-IJQC,
volume = "109",
number = "15",
pages = "3602--3612",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22361",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "10 Aug 2009",
}
@Article{Burke:2009:CAI,
author = "Luke A. Burke and Paul J. Fazen",
title = "Correlation analysis of the interconversion and
nitrogen loss reactions of aryl pentazenes and
pentazoles derived from aryl diazonium and azide ions",
journal = j-IJQC,
volume = "109",
number = "15",
pages = "3613--3618",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22408",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 Aug 2009",
}
@Article{Zakrzewski:2009:SCE,
author = "Viatcheslav G. Zakrzewski and Olga Dolgounitcheva and
J. V. Ortiz",
title = "Strong correlation effects in the electron binding
energies of phthalocyanine",
journal = j-IJQC,
volume = "109",
number = "15",
pages = "3619--3625",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22360",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Jul 2009",
}
@Article{Byrd:2009:ESL,
author = "Jason N. Byrd and John A. {Montgomery, Jr.} and H.
Harvey Michels and Robin C{\^o}t{\'e}",
title = "Electronic structure of the {Li$_2$ [X\,$^1 \Sigma $]
Li [$^2$ p]} excited $^2${A}$^{\prime \prime }$
surface",
journal = j-IJQC,
volume = "109",
number = "15",
pages = "3626--3631",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22414",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 Aug 2009",
}
@Article{Nakanishi:2009:EEE,
author = "Yasuyuki Nakanishi and Yasutaka Kitagawa and Toru
Saito and Yusuke Kataoka and Toru Matsui and Takashi
Kawakami and Mitsutaka Okumura and Kizashi Yamaguchi",
title = "Estimation of effective exchange integral value of
polyradical systems based on the band calculation",
journal = j-IJQC,
volume = "109",
number = "15",
pages = "3632--3640",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22375",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Jul 2009",
}
@Article{Kitagawa:2009:ASP,
author = "Yasutaka Kitagawa and Toru Saito and Yasuyuki
Nakanishi and Yusuke Kataoka and Mitsuo Shoji and
Kenichi Koizumi and Takashi Kawakami and Mitsutaka
Okumura and Kizashi Yamaguchi",
title = "Approximately spin-projected {Hessian} for broken
symmetry method and stretching frequencies of {F$_2$}
and singlet {O$_2$}",
journal = j-IJQC,
volume = "109",
number = "15",
pages = "3641--3648",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22407",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 Aug 2009",
}
@Article{Saito:2009:TSC,
author = "Toru Saito and Yusuke Kataoka and Yasuyuki Nakanishi
and Toru Matsui and Yasutaka Kitagawa and Takashi
Kawakami and Mitsutaka Okumura and Kizashi Yamaguchi",
title = "Theoretical studies on chemical bonding between
{Cu(II)} and oxygen molecule in type 3 copper
proteins",
journal = j-IJQC,
volume = "109",
number = "15",
pages = "3649--3658",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22429",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Sep 2009",
}
@Article{Onishi:2009:TSE,
author = "Taku Onishi",
title = "Theoretical study on the effects of oxygen doping on
the lithium ion conductive perovskite-type manganese
fluoride of {K$_x$Ba$_{(1 - x) / 2}$MnF$_3$}",
journal = j-IJQC,
volume = "109",
number = "15",
pages = "3659--3665",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22344",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Aug 2009",
}
@Article{Babin:2009:ABM,
author = "Volodymyr Babin and Vadzim Karpusenka and Mahmoud
Moradi and Christopher Roland and Celeste Sagui",
title = "Adaptively biased molecular dynamics: {An} umbrella
sampling method with a time-dependent potential",
journal = j-IJQC,
volume = "109",
number = "15",
pages = "3666--3678",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22413",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 Aug 2009",
}
@Article{Kreye:2009:CBQ,
author = "W. C. Kreye and Paul G. Seybold",
title = "Correlations between quantum chemical indices and the
{pK$_a$ s} of a diverse set of organic phenols",
journal = j-IJQC,
volume = "109",
number = "15",
pages = "3679--3684",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22343",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Jul 2009",
}
@Article{Sugimori:2009:IDS,
author = "K. Sugimori and H. Kawabe and H. Nagao and K.
Nishikawa",
title = "Ab initio and {DFT} study of {$^{31}$P-NMR} chemical
shifts of sphingomyelin and dihydrosphingomyelin lipid
molecule",
journal = j-IJQC,
volume = "109",
number = "15",
pages = "3685--3693",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22404",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 Aug 2009",
}
@Article{Ramirez:2009:OPS,
author = "Jessica J. Ramirez and Dmitri S. Kilin and David A.
Micha",
title = "Optical properties of the {Si(111):H} surface with
adsorbed {Ag} clusters",
journal = j-IJQC,
volume = "109",
number = "15",
pages = "3694--3704",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22436",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Sep 2009",
}
@Article{Li:2009:ETS,
author = "Junwen Li and Thushari Jayasekera and Vincent Meunier
and John W. Mintmire",
title = "Electronic transport of silicon nanowires with surface
defects",
journal = j-IJQC,
volume = "109",
number = "15",
pages = "3705--3710",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22342",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Jul 2009",
}
@Article{Patel:2009:TSP,
author = "Pansy D. Patel and Ivan A. Mikhailov and Kevin D.
Belfield and Art{\"e}m E. Masunov",
title = "Theoretical study of photochromic compounds, part 2:
{Thermal} mechanism for byproduct formation and fatigue
resistance of diarylethenes used as data storage
materials",
journal = j-IJQC,
volume = "109",
number = "15",
pages = "3711--3722",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22358",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 Aug 2009",
}
@Article{Yamaguchi:2009:TCB,
author = "Kizashi Yamaguchi and Syusuke Yamanaka and Hiroshi
Isobe and Mitsuo Shoji and Toru Saito and Yasutaka
Kitagawa and Mitsutaka Okumura and Jiro Shimada",
title = "Theory of chemical bonds in metalloenzymes {XIII}:
{Singlet} and triplet diradical mechanisms of
hydroxylations with iron-oxo species and {P450} are
revisited",
journal = j-IJQC,
volume = "109",
number = "15",
pages = "3723--3744",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22348",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Jul 2009",
}
@Article{Yamaguchi:2009:EHF,
author = "Kizashi Yamaguchi and Syusuke Yamanaka and Jiro
Shimada and Hiroshi Isobe and Toru Saito and Mitsuo
Shoji and Yasutaka Kitagawa and Mitsutaka Okumura",
title = "Extended {Hartree--Fock} theory of chemical reactions.
{IX}. {Diradical} and perepoxide mechanisms for
oxygenations of ethylene with molecular oxygen and
iron-oxo species are revisited",
journal = j-IJQC,
volume = "109",
number = "15",
pages = "3745--3766",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22388",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 Aug 2009",
}
@Article{Crowley:2009:CCS,
author = "Michael F. Crowley and Mark J. Williamson and Ross C.
Walker",
title = "{CHAMBER}: {Comprehensive} support for {CHARMM} force
fields within the {AMBER} software",
journal = j-IJQC,
volume = "109",
number = "15",
pages = "3767--3772",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22372",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "30 Jul 2009",
}
@Article{Politzer:2009:EDC,
author = "Peter Politzer and Jane S. Murray and Pat Lane and
Monica C. Concha",
title = "Electrostatically driven complexes of {SiF$_4$} with
amines",
journal = j-IJQC,
volume = "109",
number = "15",
pages = "3773--3780",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22385",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "13 Aug 2009",
}
@Article{Bergonzo:2009:PNE,
author = "Christina Bergonzo and Arthur J. Campbell and Ross C.
Walker and Carlos Simmerling",
title = "A partial nudged elastic band implementation for use
with large or explicitly solvated systems",
journal = j-IJQC,
volume = "109",
number = "15",
pages = "3781--3790",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22405",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 Aug 2009",
}
@Article{Albert:2009:FPE,
author = "Victor V. Albert and Nicolais L. Guevara and John R.
Sabin and Frank E. Harris",
title = "Few-parameter exponentially correlated wavefunctions
for the ground state of lithium",
journal = j-IJQC,
volume = "109",
number = "15",
pages = "3791--3797",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22425",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 Aug 2009",
}
@Article{Iyengar:2009:CVP,
author = "Srinivasan S. Iyengar",
title = "Computing vibrational properties in hydrogen-bonded
systems using quantum wavepacket ab initio molecular
dynamics",
journal = j-IJQC,
volume = "109",
number = "15",
pages = "3798--3810",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22417",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Aug 2009",
}
@Article{Yamanaka:2009:RCC,
author = "S. Yamanaka and S. Nishihara and K. Nakata and Y.
Yonezawa and M. Okumura and T. Takada and H. Nakamura
and K. Yamaguchi",
title = "Resonating coupled-cluster {CI} approach to
ion-radical systems: {Comparison} with the unrestricted
coupled-cluster approach",
journal = j-IJQC,
volume = "109",
number = "15",
pages = "3811--3818",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22441",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Sep 2009",
}
@Article{March:2009:RBM,
author = "N. H. March",
title = "The relation between magnetization and internal energy
for ferromagnets {Fe}, {Ni}, and electron-doped
{In$_2$O$_3$ $ \colon $ Cr}, antiferromagnetically
ordered {ZnCu$_3$ (OH)$_6$Cl$_2$}, and the layered
material {$ \kappa $-(BEDT-TTF)$_2$Cu[N(CN)$_2$]Cl}",
journal = j-IJQC,
volume = "109",
number = "15",
pages = "3819--3826",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22265",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "23 Jul 2009",
}
@Article{Chun:2009:PBT,
author = "Paul W. Chun",
title = "{Planck--Benzinger} thermal work function: {Monoclonal
antibody--DNA} duplex binding interactions",
journal = j-IJQC,
volume = "109",
number = "15",
pages = "3827--3839",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22281",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "29 Jul 2009",
}
@Article{Harris:2009:BAM,
author = "Frank E. Harris",
title = "{Bill Adams Memorial Session}",
journal = j-IJQC,
volume = "109",
number = "15",
pages = "3840--3840",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22434",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Sep 2009",
}
@Article{Vergenz:2009:RBA,
author = "Robert Vergenz",
title = "Remembering {Bill Adams}",
journal = j-IJQC,
volume = "109",
number = "15",
pages = "3841--3843",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22432",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Sep 2009",
}
@Article{Adams:2009:CRP,
author = "William H. Adams",
title = "Convergence radii of the polarization expansion of
intermolecular potentials",
journal = j-IJQC,
volume = "109",
number = "15",
pages = "3844--3857",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22411",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "27 Aug 2009",
}
@Article{Kutzelnigg:2009:HMB,
author = "Werner Kutzelnigg",
title = "How many-body perturbation theory {(MBPT)} has changed
quantum chemistry",
journal = j-IJQC,
volume = "109",
number = "15",
pages = "3858--3884",
month = "????",
year = "2009",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22384",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 14:40:48 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "26 Aug 2009",
}
@Article{Mathar:2010:EMC,
author = "Richard J. Mathar",
title = "Erratum: {Mutual} conversion of three flavors of
{Gaussian} type orbitals",
journal = j-IJQC,
volume = "110",
number = "4",
pages = "962--962",
day = "15",
month = mar,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22353",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
note = "See \cite{Mathar:2002:MCT}.",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "5 Jun 2009",
}
@Article{Isaev:2010:EPP,
author = "Alexander Isaev and Tapas Kar and Steve Scheiner",
title = "Erratum: {Periodicity} in proton conduction along a
{H}-bonded chain. {Application} to biomolecules",
journal = j-IJQC,
volume = "110",
number = "5",
pages = "1136--1136",
month = apr,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22141",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:02 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
note = "See \cite{Isaev:2008:PPC}.",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Apr 2009",
}
@Article{Karwowski:2010:EIP,
author = "Jacek Karwowski",
title = "Erratum: {Inverse} problems in quantum chemistry",
journal = j-IJQC,
volume = "110",
number = "10",
pages = "2004--2004",
day = "15",
month = aug,
year = "2010",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22443",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:20:03 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
note = "See \cite{Karwowski:2009:IPQ}.",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Sep 2009",
}
@Article{Randic:2011:ERS,
author = "Milan Randi{\'c} and Alexandru T. Balaban",
title = "Erratum: {Ring} signatures for benzenoids with up to
seven rings, {Part} 1: {Catacondensed} systems",
journal = j-IJQC,
volume = "111",
number = "12",
pages = "3252--3253",
month = oct,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22550",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:11 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
note = "See \cite{Randic:2008:RSBa}.",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Nov 2010",
}
@Article{Rolik:2011:EMM,
author = "Zolt{\'a}n Rolik and {\'A}gnes Szabados",
title = "Erratum: {Multipartitioning M{\o}ller--Plesset}
perturbation theory: {Size}-extensivity at third order
and symmetry conservation",
journal = j-IJQC,
volume = "111",
number = "14",
pages = "3992--3992",
day = "15",
month = nov,
year = "2011",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22677",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Sat Oct 1 15:40:12 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib",
note = "See \cite{Rolik:2009:MMP}.",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "2 Jun 2010",
}
@Article{Balaban:2012:ERS,
author = "Alexandru T. Balaban and Milan Randi{\'c}",
title = "Erratum: {Ring} signatures for benzenoids with up to
seven rings, {Part} 2: {Pericondensed} systems",
journal = j-IJQC,
volume = "112",
number = "10",
pages = "2342--2342",
day = "15",
month = may,
year = "2012",
CODEN = "IJQCB2",
DOI = "https://doi.org/10.1002/qua.22989",
ISSN = "0020-7608 (print), 1097-461X (electronic)",
ISSN-L = "0020-7608",
bibdate = "Wed Apr 4 10:33:49 MDT 2012",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
https://www.math.utah.edu/pub/tex/bib/ijqc2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
note = "See \cite{Balaban:2008:RSBb}.",
acknowledgement = ack-nhfb,
journal-URL = "http://www.interscience.wiley.com/jpages/0020-7608/",
onlinedate = "16 Nov 2010",
}
@Article{March:1987:EPD,
author = "N. H. March",
title = "Effective potential determining one-dimensional
{Slater} sum in independent-particle theory",
journal = j-J-MATH-PHYS,
volume = "28",
number = "12",
pages = "2973--2974",
month = dec,
year = "1987",
CODEN = "JMAPAQ",
ISSN = "0022-2488 (print), 1089-7658 (electronic), 1527-2427",
ISSN-L = "0022-2488",
MRclass = "82A99 (82A30)",
MRnumber = "88m:82054",
MRreviewer = "Mircea Crisan",
bibdate = "Fri Jan 2 07:23:17 MST 1998",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
https://www.math.utah.edu/pub/tex/bib/jmathphys1985.bib",
acknowledgement = ack-nhfb,
}
@Article{March:1987:EDS,
author = "N. H. March",
title = "Electron density and {Slater} sum of a semi-infinite
electron gas in $d$ dimensions",
journal = j-J-MATH-PHYS,
volume = "28",
number = "12",
pages = "2975--2976",
month = dec,
year = "1987",
CODEN = "JMAPAQ",
ISSN = "0022-2488 (print), 1089-7658 (electronic), 1527-2427",
ISSN-L = "0022-2488",
MRclass = "81H99 (82A15 82A97)",
MRnumber = "88m:81158",
MRreviewer = "Mircea Crisan",
bibdate = "Fri Jan 2 07:23:17 MST 1998",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
https://www.math.utah.edu/pub/tex/bib/jmathphys1985.bib",
acknowledgement = ack-nhfb,
}
@Article{March:1999:SSC,
author = "N. H. March and L. M. Nieto and C. Amovilli and L. C.
Balb{\'a}s and M. L. Glasser",
title = "{Slater} sum for central field problems characterized
by its $s$-wave component alone",
journal = j-J-MATH-PHYS,
volume = "40",
number = "6",
pages = "2671--2679",
month = jun,
year = "1999",
CODEN = "JMAPAQ",
DOI = "https://doi.org/10.1063/1.532722",
ISSN = "0022-2488 (print), 1089-7658 (electronic), 1527-2427",
ISSN-L = "0022-2488",
bibdate = "Wed Oct 26 07:32:49 MDT 2011",
bibsource = "http://www.aip.org/ojs/jmp.html;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
https://www.math.utah.edu/pub/tex/bib/jmathphys1995.bib",
URL = "http://jmp.aip.org/resource/1/jmapaq/v40/i6/p2671_s1",
acknowledgement = ack-nhfb,
pagecount = "9",
}
@Article{Howard:2004:SSO,
author = "I. A. Howard and A. Minguzzi and N. H. March and M. P.
Tosi",
title = "{Slater} sum for the one-dimensional $ \sech^2 $
potential in relation to the kinetic energy density",
journal = j-J-MATH-PHYS,
volume = "45",
number = "6",
pages = "2411--2419",
month = jun,
year = "2004",
CODEN = "JMAPAQ",
DOI = "https://doi.org/10.1063/1.1745126",
ISSN = "0022-2488 (print), 1089-7658 (electronic), 1527-2427",
ISSN-L = "0022-2488",
bibdate = "Tue Oct 25 18:16:54 MDT 2011",
bibsource = "http://www.aip.org/ojs/jmp.html;
https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
https://www.math.utah.edu/pub/tex/bib/jmathphys2000.bib",
URL = "http://jmp.aip.org/resource/1/jmapaq/v45/i6/p2411_s1",
abstract = "In earlier work on the one-dimensional $ \sech^2 $
potential energy [I. A. Howard and N. H. March, Int. J.
Quantum Chem. 91, 119 (2003)] it has been shown that
both electron density $ \rho (x) $ and kinetic energy $
t(x) $ are low-order polynomials in the potential $
V(x) $, for a small number of bound states. Here all
attention is focused on the continuum states for the $
\sech^2 $ potential with a single bound state. The tool
employed is the Slater sum, which satisfies a partial
differential equation. This is first solved explicitly
for the bound state, and then the solution is
generalized to apply to the continuum. Again,
considerable simplification is exhibited for this
specific choice of potential. A brief discussion is
included of a central $ \sech^2 (r) $ potential.",
acknowledgement = ack-nhfb,
onlinedate = "14 May 2004",
pagecount = "9",
}
@Book{Kaplan:2006:IIP,
author = "I. G. (Ilya Grigorievich) Kaplan",
title = "Intermolecular interactions: physical picture,
computational methods, model potentials",
publisher = pub-WILEY,
address = pub-WILEY:adr,
pages = "xii + 367",
year = "2006",
ISBN = "0-470-86332-3 (hardcover)",
ISBN-13 = "978-0-470-86332-9 (hardcover)",
LCCN = "QD461 .K29713 2006",
bibdate = "Wed Oct 5 10:21:13 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
z3950.loc.gov:7090/Voyager",
URL = "http://www.loc.gov/catdir/enhancements/fy0622/2005021486-d.html;
http://www.loc.gov/catdir/toc/ecip0516/2005021486.html",
acknowledgement = ack-nhfb,
subject = "Molecular dynamics; Intermolecular forces",
}
