%%% -*-BibTeX-*-
%%% ====================================================================
%%% BibTeX-file{
%%% author = "Nelson H. F. Beebe",
%%% version = "2.15",
%%% date = "04 April 2012",
%%% time = "10:54:54 MDT",
%%% filename = "ijqc2000.bib",
%%% address = "University of Utah
%%% Department of Mathematics, 110 LCB
%%% 155 S 1400 E RM 233
%%% Salt Lake City, UT 84112-0090
%%% USA",
%%% telephone = "+1 801 581 5254",
%%% FAX = "+1 801 581 4148",
%%% URL = "http://www.math.utah.edu/~beebe",
%%% checksum = "57858 88214 344357 3504051",
%%% email = "beebe at math.utah.edu, beebe at acm.org,
%%% beebe at computer.org (Internet)",
%%% codetable = "ISO/ASCII",
%%% keywords = "bibliography, BibTeX, International Journal
%%% of Quantum Chemistry, IJQC",
%%% license = "public domain",
%%% supported = "no",
%%% docstring = "This is a COMPLETE bibliography of
%%% publications in the International Journal of
%%% Quantum Chemistry (CODEN IJQCB2, ISSN
%%% 0020-7608), published by John Wiley and Sons,
%%% Inc, for the years 2000--2009. Companion
%%% bibliographies, ijqc1970.bib ...
%%% ijqc2010.bib, cover other decades.
%%%
%%% The publisher maintains a World-Wide Web site
%%% for the journal at
%%%
%%% http://www.interscience.wiley.com/jpages/0020-7608/
%%%
%%% but to follow the pointer to the
%%% tables-of-contents requires an account with
%%% the publisher.
%%%
%%% #############################################
%%% # This bibliography is dedicated to the #
%%% # memory of Per-Olov Lowdin, 28 October #
%%% # 1916 -- 6 October 2000. #
%%% # #
%%% # Per-Olov was an outstanding teacher and #
%%% # researcher, founder of the Uppsala Summer #
%%% # School and Florida Winter School in #
%%% # Quantum Chemistry (attended by thousands #
%%% # of scientists from scores of countries), #
%%% # founder of the Sanibel Conferences in #
%%% # Quantum Chemistry and Quantum Biology (he #
%%% # attended the 40th in March 2000), founder #
%%% # and Editor-in-Chief of the International #
%%% # Journal of Quantum Chemistry, and founder #
%%% # and Editor-in-Chief of the Academic Press #
%%% # book series, Advances in Quantum #
%%% # Chemistry, fondly known to many of us as #
%%% # Adventures in .... :^) #
%%% # #
%%% # Per-Olov was an inspiring role model to a #
%%% # great many people, and was also my thesis #
%%% # co-advisor. We miss him, and we thank #
%%% # him. #
%%% #############################################
%%%
%%% At version 2.15, the COMPLETE year coverage
%%% looked like this:
%%%
%%% 1987 ( 2) 1996 ( 0) 2005 ( 495)
%%% 1988 ( 0) 1997 ( 2) 2006 ( 361)
%%% 1989 ( 0) 1998 ( 0) 2007 ( 345)
%%% 1990 ( 0) 1999 ( 1) 2008 ( 326)
%%% 1991 ( 0) 2000 ( 370) 2009 ( 398)
%%% 1992 ( 0) 2001 ( 258) 2010 ( 3)
%%% 1993 ( 0) 2002 ( 403) 2011 ( 2)
%%% 1994 ( 0) 2003 ( 318) 2012 ( 1)
%%% 1995 ( 0) 2004 ( 424)
%%%
%%% Article: 3708
%%% Book: 1
%%%
%%% Total entries: 3709
%%%
%%% In this bibliography, entries are sorted
%%% first by ascending year, and within each
%%% year, alphabetically by author or editor,
%%% and then, if necessary, by the 3-letter
%%% abbreviation at the end of the BibTeX
%%% citation tag, using the bibsort -byyear
%%% utility. Year order has been chosen to make
%%% it easier to identify the most recent work.
%%%
%%% The checksum field above contains a CRC-16
%%% checksum as the first value, followed by the
%%% equivalent of the standard UNIX wc (word
%%% count) utility output of lines, words, and
%%% characters. This is produced by Robert
%%% Solovay's checksum utility.",
%%% }
%%% ====================================================================
@Preamble{"\input ijqc.sty" #
"\ifx \undefined \booktitle \def \booktitle#1{{{\em #1}}} \fi" #
"\ifx \undefined \ocirc \def \ocirc #1{{\accent'27#1}}\fi"
}
%%% ====================================================================
%%% Acknowledgement abbreviations:
@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|http://www.math.utah.edu/~beebe/|"}
%%% ====================================================================
%%% Journal abbreviations:
@String{j-IJQC = "International Journal of Quantum Chemistry"}
@String{j-J-MATH-PHYS = "Journal of Mathematical Physics"}
%%% ====================================================================
%%% Publisher abbreviations:
@String{pub-WILEY = "John Wiley"}
@String{pub-WILEY:adr = "New York, NY, USA"}
%%% ====================================================================
%%% Bibliography entries, sorted in publication order:
@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;
http://www.math.utah.edu/pub/tex/bib/ijqc1990.bib;
http://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",
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 = "http://dx.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;
http://www.math.utah.edu/pub/tex/bib/ijqc1990.bib;
http://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",
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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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",
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;
http://www.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",
}
@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",
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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@Article{DelBene:2000:BPH,
author = "Janet E. {Del Bene} and John D. Watts",
title = "Base properties of {H$_2$CO} in the excited $^3n
\rightarrow \pi*$ 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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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",
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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@Article{Buck:2000:OMC,
author = "Henk Buck",
title = "Odd-membered {C}$_2v$ $\pi$-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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@Article{Anonymous:2001:A,
author = "Anonymous",
title = "Announcement",
journal = j-IJQC,
volume = "81",
number = "4",
pages = "305--305",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@Article{Podolyan:2001:IPH,
author = "Yevgeniy Podolyan and Yury V. Rubin and Jerzy
Leszczy\'nski",
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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@Article{Anonymous:2001:P,
author = "Anonymous",
title = "Preface",
journal = j-IJQC,
volume = "84",
number = "1",
pages = "1--1",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@Article{Anonymous:2001:E,
author = "Anonymous",
title = "Erratum",
journal = j-IJQC,
volume = "85",
number = "1",
pages = "61--61",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://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",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
onlinedate = "7 Aug 2001",
}
@Article{Saha:2001:RIO,
author = "Bidhan C. Saha and Anil Kumar",
title = "Role of initial orbital alignment in {H$^+$ + K($4p$)}
collisions at low energies",
journal = j-IJQC,
volume = "85",
number = "4--5",
pages = "382--391",
month = "????",
year = "2001",
CODEN = "IJQCB2",
DOI = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@Article{Liptak:2001:EDT,
author = "Matthew D. Liptak and George C. Shields",
title = "Experimentation with different thermodynamic cycles
used for {$pK_a$} 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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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($^1D$) + HBr} system",
journal = j-IJQC,
volume = "86",
number = "1",
pages = "79--89",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://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",
}
@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 = "http://dx.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;
http://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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 $4n\pi$-ring subsystems",
journal = j-IJQC,
volume = "87",
number = "1",
pages = "37--48",
month = "????",
year = "2002",
CODEN = "IJQCB2",
DOI = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@Article{Temme:2002:UFD,
author = "F. P. Temme",
title = "On Uniform {$(1 \leq I_i \leq 3)$} $n$-fold
{$I^{outer} M(i_1\mbox{\rm \.s}\mbox{\rm \.s}\mbox{\rm
\.s} i_n)$} dual tensorial sets, spin irreps from
{$SU(3 \leq m) \times {\cal S}_n\supset\mbox{\rm
\.s}\mbox{\rm \.s}\mbox{\rm \.s}\supset{\cal S}_n$}
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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://www.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",
}
@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 = "http://dx.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;
http://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",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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;
http://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",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://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",
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 = "http://dx.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;
http://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",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 $sp$- and
$spd$-basis",
journal = j-IJQC,
volume = "88",
number = "4",
pages = "449--462",
day = "15",
month = jun,
year = "2002",
CODEN = "IJQCB2",
DOI = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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;
http://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",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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;
http://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",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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;
http://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",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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;
http://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",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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;
http://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",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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;
http://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",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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;
http://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",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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;
http://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",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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;
http://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",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
note = "See erratum \cite{Temme:2004:EUL}.",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://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",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib;
http://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",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
onlinedate = "17 Dec 2001",
}
@Article{Beck:2002:ICE,
author = "Donald R. Beck",
title = "Important correlation effects for the {Er$^{3+}$
$4f^{114}$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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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;
http://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",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
onlinedate = "8 May 2002",
}
@Article{deOliveira: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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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;
http://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",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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;
http://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",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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;
http://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",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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;
http://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",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://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",
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 = "http://dx.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;
http://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",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
note = "See also \cite{March:1987:EPD,March:1987:EDS,March:1999:SSC,Howard:2004:SSO}.",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
onlinedate = "8 Nov 2002",
}
@Article{Bromley:2003:MEB,
author = "S. T. Bromley and C. R. A. Catlow",
title = "Magnetism and energetics of the $4d$ bimetallic
cluster {Pd$_6$Ru$_6$}",
journal = j-IJQC,
volume = "91",
number = "2",
pages = "270--276",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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;
http://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",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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;
http://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",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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;
http://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",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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;
http://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",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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;
http://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",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
onlinedate = "3 Jan 2003",
}
@Article{Saha:2003:CEC,
author = "Bidhan C. Saha",
title = "Charge exchange in {C$^{6+}$ + H} ($1s$) collisions at
low energies",
journal = j-IJQC,
volume = "92",
number = "1",
pages = "29--34",
day = "5",
month = mar,
year = "2003",
CODEN = "IJQCB2",
DOI = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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;
http://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",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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;
http://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",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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;
http://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",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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;
http://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",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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;
http://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",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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;
http://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",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://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",
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 = "http://dx.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;
http://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",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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;
http://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",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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;
http://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",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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;
http://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",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://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",
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 = "http://dx.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;
http://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",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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;
http://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",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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;
http://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",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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;
http://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",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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;
http://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",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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;
http://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",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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;
http://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",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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;
http://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",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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\'oria,
Caxambu, Minas Gerais, Brazil}",
journal = j-IJQC,
volume = "95",
number = "2",
pages = "61--62",
month = "????",
year = "2003",
CODEN = "IJQCB2",
DOI = "http://dx.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;
http://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",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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;
http://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",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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;
http://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",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",
acknowledgement = ack-nhfb,
ajournal = "Int. J. Quantum Chem.",
fjournal = "International Journal of Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/ijqc2000.bib",