@Preamble{
"\ifx \stack \undefined
\def \stack #1#2{\stackrel{\textstyle #1}{\textstyle #2}}
\fi"
#
"\ifx \undefined \booktitle \def \booktitle#1{{{\em #1}}} \fi"
#
"\ifx \undefined \circled \def \circled #1{(#1)}\fi"
#
"\ifx \undefined \cprime \def \cprime {$\mathsurround=0pt '$}\fi"
#
"\ifx \undefined \Dbar \def \Dbar {\leavevmode\raise0.2ex\hbox{--}\kern-0.5emD} \fi"
#
"\ifx \undefined \k \let \k = \c \fi"
#
"\ifx \undefined \mathbb \def \mathbb #1{{\bf #1}}\fi"
#
"\ifx \undefined \mathcal \def \mathcal #1{{\cal #1}}\fi"
#
"\ifx \undefined \mathrm \def \mathrm #1{{\rm #1}}\fi"
#
"\ifx \undefined \reg \def \reg {\circled{R}}\fi"
#
"\ifx \undefined \TM \def \TM {${}^{\sc TM}$} \fi"
}
@String{ack-nhfb = "Nelson H. F. Beebe,
University of Utah,
Department of Mathematics, 110 LCB,
155 S 1400 E RM 233,
Salt Lake City, UT 84112-0090, USA,
Tel: +1 801 581 5254,
FAX: +1 801 581 4148,
e-mail: \path|beebe@math.utah.edu|,
\path|beebe@acm.org|,
\path|beebe@computer.org| (Internet),
URL: \path|http://www.math.utah.edu/~beebe/|"}
@String{j-J-COMPUT-CHEM = "Journal of Computational Chemistry"}
@String{pub-WI = "Wiley-In{\-}ter{\-}sci{\-}ence"}
@String{pub-WI:adr = "New York, NY, USA"}
@String{pub-WILEY = "John Wiley"}
@String{pub-WILEY:adr = "New York, NY, USA"}
@Article{Forester:1998:SRR,
author = "Timothy R. Forester and William Smith",
title = "{SHAKE}, rattle, and roll: {Efficient} constraint
algorithms for linked rigid bodies",
journal = j-J-COMPUT-CHEM,
volume = "19",
number = "1",
pages = "102--111",
day = "15",
month = jan,
year = "1998",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/(SICI)1096-987X(19980115)19:1<102::AID-JCC9>3.0.CO;2-T",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:17 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
note = "See erratum \cite{Forester:2000:ESR}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 Dec 1998",
}
@Article{Drablos:2000:ISC,
author = "Finn Drabl{\o}s",
title = "Ab initio simulation of chemical shift effects from
metal ion binding in {Bacitracin A}",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "1",
pages = "1--7",
day = "15",
month = jan,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/(SICI)1096-987X(20000115)21:1<1::AID-JCC1>3.0.CO;2-D",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:26 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Dec 1999",
}
@Article{Bour:2000:CHF,
author = "Petr Bou{\v{r}}",
title = "Comparison of {Hartree--Fock} and {Kohn--Sham}
determinants as wave functions",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "1",
pages = "8--16",
day = "15",
month = jan,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/(SICI)1096-987X(20000115)21:1<8::AID-JCC2>3.0.CO;2-Q",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:26 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Dec 1999",
}
@Article{Schuurmann:2000:PHL,
author = "Gerrit Sch{\"u}{\"u}rmann",
title = "Prediction of {Henry}'s law constant of benzene
derivatives using quantum chemical continuum-solvation
models",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "1",
pages = "17--34",
day = "15",
month = jan,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/(SICI)1096-987X(20000115)21:1<17::AID-JCC3>3.0.CO;2-5",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:26 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Dec 1999",
}
@Article{delRio:2000:TSR,
author = "E. del R{\'\i}o and R. L{\'o}pez and M. I.
Men{\'e}ndez and T. L. Sordo",
title = "A theoretical study of the reaction of {HCO$^+$} with
{C$_2$H$_2$}",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "1",
pages = "35--42",
day = "15",
month = jan,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/(SICI)1096-987X(20000115)21:1<35::AID-JCC4>3.0.CO;2-6",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:26 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Dec 1999",
}
@Article{Mercero:2000:QMC,
author = "Jose M. Mercero and Paul Barrett and Cheuk W. Lam and
Joseph E. Fowler and Jesus M. Ugalde and Lee G.
Pedersen",
title = "Quantum mechanical calculations on phosphate
hydrolysis reactions",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "1",
pages = "43--51",
day = "15",
month = jan,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/(SICI)1096-987X(20000115)21:1<43::AID-JCC5>3.0.CO;2-8",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:26 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Dec 1999",
}
@Article{Izzo:2000:OCI,
author = "Roberto Izzo and Martin Klessinger",
title = "Optimization of conical intersections using the
semiempirical {MNDOC--CI} method with analytic
gradients",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "1",
pages = "52--62",
day = "15",
month = jan,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/(SICI)1096-987X(20000115)21:1<52::AID-JCC6>3.0.CO;2-7",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:26 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Dec 1999",
}
@Article{Vicens:2000:DFS,
author = "Marie C. Vicens and Gustavo E. L{\'o}pez",
title = "Density functional studies of cation--water
complexes",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "1",
pages = "63--68",
day = "15",
month = jan,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/(SICI)1096-987X(20000115)21:1<63::AID-JCC7>3.0.CO;2-0",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:26 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Dec 1999",
}
@Article{Baker:2000:EGO,
author = "Jon Baker and Peter Pulay",
title = "Efficient geometry optimization of molecular
clusters",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "1",
pages = "69--76",
day = "15",
month = jan,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/(SICI)1096-987X(20000115)21:1<69::AID-JCC8>3.0.CO;2-G",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:26 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Dec 1999",
}
@Article{Lipkowitz:2000:BRB,
author = "Kenny B. Lipkowitz",
title = "Book review: {{\booktitle{Encyclopedia of
Computational Chemistry}}, P. v. R. Schleyer,
editor-in-chief, John Wiley \& Sons, Chichester, UK,
1998, 3,500 pp. \$3,150. ISBN 0-471-96588-X}",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "1",
pages = "77--78",
day = "15",
month = jan,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/(SICI)1096-987X(20000115)21:1<77::AID-JCC9>3.0.CO;2-I",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:26 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Dec 1999",
}
@Article{Hinsen:2000:MMT,
author = "Konrad Hinsen",
title = "The molecular modeling toolkit: a new approach to
molecular simulations",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "2",
pages = "79--85",
day = "30",
month = jan,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/(SICI)1096-987X(20000130)21:2<79::AID-JCC1>3.0.CO;2-B",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:27 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Jan 2000",
}
@Article{Foloppe:2000:AAE,
author = "Nicolas Foloppe and Alexander D. {MacKerell, Jr.}",
title = "All-atom empirical force field for nucleic acids: {I}.
{Parameter} optimization based on small molecule and
condensed phase macromolecular target data",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "2",
pages = "86--104",
day = "30",
month = jan,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/(SICI)1096-987X(20000130)21:2<86::AID-JCC2>3.0.CO;2-G",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:27 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Jan 2000",
}
@Article{MacKerell:2000:AAE,
author = "Alexander D. {MacKerell Jr.} and Nilesh K. Banavali",
title = "All-atom empirical force field for nucleic acids:
{II}. {Application} to molecular dynamics simulations
of {DNA} and {RNA} in solution",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "2",
pages = "105--120",
day = "30",
month = jan,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/(SICI)1096-987X(20000130)21:2<105::AID-JCC3>3.0.CO;2-P",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:27 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Jan 2000",
}
@Article{Chiu:2000:CMA,
author = "See-Wing Chiu and Michael Clark and Shankar
Subramaniam and Eric Jakobsson",
title = "Collective motion artifacts arising in long-duration
molecular dynamics simulations",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "2",
pages = "121--131",
day = "30",
month = jan,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/(SICI)1096-987X(20000130)21:2<121::AID-JCC4>3.0.CO;2-W",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:27 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Jan 2000",
}
@Article{Jakalian:2000:FEG,
author = "Araz Jakalian and Bruce L. Bush and David B. Jack and
Christopher I. Bayly",
title = "Fast, efficient generation of high-quality atomic
charges. {AM1-BCC} model: {I}. {Method}",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "2",
pages = "132--146",
day = "30",
month = jan,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/(SICI)1096-987X(20000130)21:2<132::AID-JCC5>3.0.CO;2-P",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:27 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Jan 2000",
}
@Article{Morales:2000:PTS,
author = "L. B. Morales and R. Gardu{\~n}o-Ju{\'a}rez and J. M.
Aguilar-Alvarado and F. J. Riveros-Castro",
title = "A parallel tabu search for conformational energy
optimization of oligopeptides",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "2",
pages = "147--156",
day = "30",
month = jan,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/(SICI)1096-987X(20000130)21:2<147::AID-JCC6>3.0.CO;2-6",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:27 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Jan 2000",
}
@Article{Forester:2000:ESR,
author = "Timothy R. Forester and William Smith",
title = "Erratum: {SHAKE}, rattle, and roll: {Efficient}
constraint algorithms for linked rigid bodies",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "2",
pages = "157--157",
day = "30",
month = jan,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/(SICI)1096-987X(20000130)21:2<157::AID-JCC7>3.0.CO;2-2",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:27 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
note = "See \cite{Forester:1998:SRR}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Jan 2000",
}
@Article{Chun:2000:MDM,
author = "Hon M. Chun and Carlos E. Padilla and Donovan N. Chin
and Masakatsu Watanabe and Valeri I. Karlov and Howard
E. Alper and Keto Soosaar and Kim B. Blair and Oren M.
Becker and Leo S. D. Caves and Robert Nagle and David
N. Haney and Barry L. Farmer",
title = "{MBO}({N}){D}: a multibody method for long-time
molecular dynamics simulations",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "3",
pages = "159--184",
month = feb,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/(SICI)1096-987X(200002)21:3<159::AID-JCC1>3.0.CO;2-J",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:27 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 Jan 2000",
}
@Article{Sarma:2000:LSY,
author = "C. R. Sarma and A. V. V. Nampoothiri",
title = "A labeling scheme for young tableaux spanning
representations of permutation group {S} ({N})",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "3",
pages = "185--190",
month = feb,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/(SICI)1096-987X(200002)21:3<185::AID-JCC2>3.0.CO;2-P",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:27 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 Jan 2000",
}
@Article{Bushenkov:2000:AIE,
author = "Vladimir A. Bushenkov and J. P. Prates Ramalho and
Georgi V. Smirnov",
title = "Adsorption integral equation via complex approximation
with constraints: the {Langmuir} kernel",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "3",
pages = "191--200",
month = feb,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/(SICI)1096-987X(200002)21:3<191::AID-JCC3>3.0.CO;2-X",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:27 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 Jan 2000",
}
@Article{Kawata:2000:CEC,
author = "Masaaki Kawata and Masuhiro Mikami",
title = "Computationally efficient canonical molecular dynamics
simulations by using a multiple time-step integrator
algorithm combined with the particle mesh {Ewald}
method and with the fast multipole method",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "3",
pages = "201--217",
month = feb,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/(SICI)1096-987X(200002)21:3<201::AID-JCC4>3.0.CO;2-#",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:27 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/bibnet/subjects/fastmultipole.bib;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
keywords = "fast multipole method",
onlinedate = "28 Jan 2000",
}
@Article{Jenkins:2000:BSC,
author = "H. Donald B. Jenkins and Luminita C. Jitariu and Ingo
Krossing and Jack Passmore and Reijo Suontamo",
title = "Basis set and correlation effects in the calculation
of accurate gas phase dimerization energies of two {M}
to give {M (M = S, Se)}",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "3",
pages = "218--226",
month = feb,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/(SICI)1096-987X(200002)21:3<218::AID-JCC5>3.0.CO;2-B",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:27 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 Jan 2000",
}
@Article{Abu-Awwad:2000:VPB,
author = "Fakhr Abu-Awwad and Peter Politzer",
title = "Variation of parameters in {Becke-3} hybrid
exchange-correlation functional",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "3",
pages = "227--238",
month = feb,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/(SICI)1096-987X(200002)21:3<227::AID-JCC6>3.0.CO;2-A",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:27 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 Jan 2000",
}
@Article{Bubel:2000:MMB,
author = "Robert J. Bubel and Warthen Douglass and David P.
White",
title = "Molecular mechanics-based measures of steric effects:
{Customized} code to compute {Ligand} repulsive
energies",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "3",
pages = "239--246",
month = feb,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/(SICI)1096-987X(200002)21:3<239::AID-JCC7>3.0.CO;2-0",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:27 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 Jan 2000",
}
@Article{Ebel:2000:GEM,
author = "Denton S. Ebel and Mark S. Ghiorso and Richard O. Sack
and Lawrence Grossman",
title = "{Gibbs} energy minimization in gas + liquid + solid
systems",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "4",
pages = "247--256",
month = mar,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/(SICI)1096-987X(200003)21:4<247::AID-JCC1>3.0.CO;2-J",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:27 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 Feb 2000",
}
@Article{Fores:2000:TCI,
author = "Marta For{\'e}s and Miquel Duran and Miquel Sol{\`a}
and Ludwik Adamowicz",
title = "Theoretical characterization of intramolecular proton
transfer in the ground and the lowest-lying triplet
excited states of 1-amino-3-propenal: a methodological
comparison",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "4",
pages = "257--269",
month = mar,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/(SICI)1096-987X(200003)21:4<257::AID-JCC2>3.0.CO;2-F",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:27 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 Feb 2000",
}
@Article{Mayer:2000:CDC,
author = "Bernd Mayer and Giancarlo Marconi",
title = "Circular dichroic constrained structure optimization
of homoalanine peptides",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "4",
pages = "270--281",
month = mar,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/(SICI)1096-987X(200003)21:4<270::AID-JCC3>3.0.CO;2-V",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:27 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 Feb 2000",
}
@Article{Marechal:2000:TMH,
author = "Jean-Didier Mar{\'e}chal and Guada Barea and Feliu
Maseras and Agust{\'\i} Lled{\'o}s and Liliane Mouawad
and David P{\'e}rahia",
title = "Theoretical modeling of the heme group with a hybrid
{QM\slash MM} method",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "4",
pages = "282--294",
month = mar,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/(SICI)1096-987X(200003)21:4<282::AID-JCC4>3.0.CO;2-L",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:27 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 Feb 2000",
}
@Article{David:2000:CGB,
author = "Laurent David and Ray Luo and Michael K. Gilson",
title = "Comparison of generalized {Born} and {Poisson} models:
{Energetics} and dynamics of {HIV} protease",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "4",
pages = "295--309",
month = mar,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/(SICI)1096-987X(200003)21:4<295::AID-JCC5>3.0.CO;2-8",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:27 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 Feb 2000",
}
@Article{Knight:2000:RPD,
author = "Eugene T. Knight",
title = "A radial probability density function for analysis of
canonical molecular orbitals",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "4",
pages = "310--321",
month = mar,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/(SICI)1096-987X(200003)21:4<310::AID-JCC6>3.0.CO;2-P",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:27 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 Feb 2000",
}
@Article{El-Bergmi:2000:SNB,
author = "Redouan El-Bergmi and J. A. Dobado and Dolores Portal
and Jos{\'e} Molina Molina",
title = "Stabilization in neutral bicyclic sulfoxide
compounds",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "4",
pages = "322--327",
month = mar,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/(SICI)1096-987X(200003)21:4<322::AID-JCC7>3.0.CO;2-F",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:27 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 Feb 2000",
}
@Article{Liang:2000:MMM,
author = "Guyan Liang and Jennifer B. Sorensen and David
Whitmire and J. Phillip Bowen",
title = "Molecular mechanics {(MM3)} parameterization for
oxocarbenium ions",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "5",
pages = "329--339",
day = "15",
month = apr,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/(SICI)1096-987X(20000415)21:5<329::AID-JCC1>3.0.CO;2-0",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:28 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Mar 2000",
}
@Article{Dolney:2000:USM,
author = "Derek M. Dolney and Gregory D. Hawkins and Paul Winget
and Daniel A. Liotard and Christopher J. Cramer and
Donald G. Truhlar",
title = "Universal solvation model based on conductor-like
screening model",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "5",
pages = "340--366",
day = "15",
month = apr,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/(SICI)1096-987X(20000415)21:5<340::AID-JCC2>3.0.CO;2-M",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:28 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Mar 2000",
}
@Article{Rousseau:2000:AEC,
author = "Emmanuelle Rousseau and Didier Mathieu",
title = "Atom equivalents for converting {DFT} energies
calculated on molecular mechanics structures to
formation enthalpies",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "5",
pages = "367--379",
day = "15",
month = apr,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/(SICI)1096-987X(20000415)21:5<367::AID-JCC3>3.0.CO;2-X",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:28 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Mar 2000",
}
@Article{Lee:2000:MBI,
author = "Young Joo Lee and Jae Yeol Maeng and Eok-Kyun Lee and
Bongsoo Kim and Sehun Kim and Kyu-Kwang Han",
title = "Melting behaviors of icosahedral metal clusters
studied by {Monte Carlo} simulations",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "5",
pages = "380--387",
day = "15",
month = apr,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/(SICI)1096-987X(20000415)21:5<380::AID-JCC4>3.0.CO;2-C",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:28 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Mar 2000",
}
@Article{Tappura:2000:NSC,
author = "K. Tappura and M. Lahtela-Kakkonen and O. Teleman",
title = "A new soft-core potential function for molecular
dynamics applied to the prediction of protein loop
conformations",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "5",
pages = "388--397",
day = "15",
month = apr,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/(SICI)1096-987X(20000415)21:5<388::AID-JCC5>3.0.CO;2-M",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:28 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Mar 2000",
}
@Article{Talarico:2000:ECI,
author = "Giovanni Talarico and Peter H. M. Budzelaar and Anton
W. Gal",
title = "Ethylene coordination, insertion, and chain transfer
at a cationic aluminum center: a comparative study with
{Ab Initio} correlated level and density functional
methods",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "5",
pages = "398--410",
day = "15",
month = apr,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/(SICI)1096-987X(20000415)21:5<398::AID-JCC6>3.0.CO;2-I",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:28 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Mar 2000",
}
@Article{Feldgus:2000:NRT,
author = "Steven Feldgus and Clark R. Landis and Eric D.
Glendening and Frank Weinhold",
title = "Natural resonance theory. {I}. {General} formalism",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "5",
pages = "411--413",
day = "15",
month = apr,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/(SICI)1096-987X(20000415)21:5<411::AID-JCC7>3.0.CO;2-4",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:28 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Mar 2000",
}
@Article{Moskaleva:2000:UID,
author = "L. V. Moskaleva and M. C. Lin",
title = "Unimolecular isomerization\slash decomposition of
cyclopentadienyl and related bimolecular reverse
process: ab initio {MO}\slash statistical theory
study",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "6",
pages = "415--425",
day = "30",
month = apr,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/(SICI)1096-987X(20000430)21:6<415::AID-JCC1>3.0.CO;2-6",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:28 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Mar 2000",
}
@Article{Headley:2000:TAF,
author = "Allan D. Headley and Stephen D. Starnes",
title = "Theoretical analysis of fluoroglycine conformers",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "6",
pages = "426--431",
day = "30",
month = apr,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/(SICI)1096-987X(20000430)21:6<426::AID-JCC2>3.0.CO;2-#",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:28 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Mar 2000",
}
@Article{Kedzierski:2000:NAN,
author = "Pawe{\l} K{\k{e}}dzierski and W. Andrzej Sokalski and
Morris Krauss",
title = "Nonempirical analysis of nature of catalytic effects
in ribonuclease {A} active site",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "6",
pages = "432--445",
day = "30",
month = apr,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/(SICI)1096-987X(20000430)21:6<432::AID-JCC3>3.0.CO;2-7",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:28 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Mar 2000",
}
@Article{ODonohue:2000:PNT,
author = "M. F. O'Donohue and E. Minasian and S. J. Leach and A.
W. Burgess and H. R. Treutlein",
title = "{PEPCAT} --- a new tool for conformational analysis of
peptides",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "6",
pages = "446--461",
day = "30",
month = apr,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/(SICI)1096-987X(20000430)21:6<446::AID-JCC4>3.0.CO;2-S",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:28 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Mar 2000",
}
@Article{Carballeira:2000:IIG,
author = "Luis Carballeira and Ignacio P{\'e}rez-Juste",
title = "An ab initio interpretation in gas phase and aqueous
solution of the generalized anomeric effect in
{R\bond{}O\bond{}CR$_2$\bond{}NR$_2$ (R = H, CH$_3$)}",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "6",
pages = "462--477",
day = "30",
month = apr,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/(SICI)1096-987X(20000430)21:6<462::AID-JCC5>3.0.CO;2-Z",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:28 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Mar 2000",
}
@Article{Gooding:2000:FPQ,
author = "Stuart R. Gooding and Peter J. Winn and Richard I.
Maurer and Gy{\"o}rgy G. Ferenczy and John R. Miller
and Jayne E. Harris and D. Vaughan Griffiths and
Christopher A. Reynolds",
title = "Fully polarizable {QM\slash MM} calculations: an
application to the nonbonded iodine--oxygen interaction
in dimethyl-2-iodobenzoylphosphonate",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "6",
pages = "478--482",
day = "30",
month = apr,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/(SICI)1096-987X(20000430)21:6<478::AID-JCC6>3.0.CO;2-D",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:28 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Mar 2000",
}
@Article{Dehareng:2000:HFI,
author = "Dominique Dehareng and Georges Dive",
title = "{Hartree--Fock} instabilities and electronic
properties",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "6",
pages = "483--504",
day = "30",
month = apr,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/(SICI)1096-987X(20000430)21:6<483::AID-JCC7>3.0.CO;2-O",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:28 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Mar 2000",
}
@Article{Stanton:2000:BRB,
author = "John F. Stanton",
title = "Book review: {{\booktitle{Reviews in Computational
Chemistry}}, Volume 13. Edited by Kenny B. Lipkowitz
and Donald B. Boyd, Wiley-VCH, 1999, 426 pp. \$139.00.
ISBN 0-471-33135-X}",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "6",
pages = "505--507",
day = "30",
month = apr,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/(SICI)1096-987X(20000430)21:6<505::AID-JCC8>3.0.CO;2-K",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:28 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Mar 2000",
}
@Article{Fuster:2000:DSS,
author = "Franck Fuster and Alain Sevin and Bernard Silvi",
title = "Determination of substitutional sites in heterocycles
from the topological analysis of the electron
localization function ({ELF})",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "7",
pages = "509--514",
month = may,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/(SICI)1096-987X(200005)21:7<509::AID-JCC1>3.0.CO;2-Y",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:28 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Apr 2000",
}
@Article{Alcaro:2000:QFA,
author = "S. Alcaro and F. Gasparrini and O. Incani and S.
Mecucci and D. Misiti and M. Pierini and C. Villani",
title = "A ``quasi-flexible'' automatic docking processing for
studying stereoselective recognition mechanisms. {Part
I}. {Protocol} validation",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "7",
pages = "515--530",
month = may,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/(SICI)1096-987X(200005)21:7<515::AID-JCC2>3.0.CO;2-5",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:28 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Apr 2000",
}
@Article{Hart:2000:ESB,
author = "Reece K. Hart and Rohit V. Pappu and Jay W. Ponder",
title = "Exploring the similarities between potential smoothing
and simulated annealing",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "7",
pages = "531--552",
month = may,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/(SICI)1096-987X(200005)21:7<531::AID-JCC3>3.0.CO;2-C",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:28 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Apr 2000",
}
@Article{Tuzun:2000:CIC,
author = "Robert E. Tuzun and Donald W. Noid and Bobby G.
Sumpter",
title = "Computation of internal coordinates, derivatives, and
gradient expressions: torsion and improper torsion",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "7",
pages = "553--561",
month = may,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/(SICI)1096-987X(200005)21:7<553::AID-JCC4>3.0.CO;2-1",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:28 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Apr 2000",
}
@Article{Bosque:2000:PSP,
author = "Ram{\'o}n Bosque and Feliu Maseras",
title = "Performance of the semiempirical {PM3} (tm) method in
the geometry optimization of transition metal
complexes",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "7",
pages = "562--571",
month = may,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/(SICI)1096-987X(200005)21:7<562::AID-JCC5>3.0.CO;2-0",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:28 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Apr 2000",
}
@Article{Bernal-Uruchurtu:2000:IDH,
author = "M. I. Bernal-Uruchurtu and M. T. C. Martins-Costa and
C. Millot and M. F. Ruiz-L{\'o}pez",
title = "Improving description of hydrogen bonds at the
semiempirical level: water--water interactions as test
case",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "7",
pages = "572--581",
month = may,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/(SICI)1096-987X(200005)21:7<572::AID-JCC6>3.0.CO;2-X",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:28 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Apr 2000",
}
@Article{Derreumaux:2000:PHH,
author = "Philippe Derreumaux",
title = "Predicting helical hairpins from sequences by {Monte
Carlo} simulations",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "7",
pages = "582--589",
month = may,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/(SICI)1096-987X(200005)21:7<582::AID-JCC7>3.0.CO;2-T",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:28 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Apr 2000",
}
@Article{Anonymous:2000:MMC,
author = "Anonymous",
title = "In memoriam: {Michael C. Zerner}",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "8",
pages = "591--591",
month = jun,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/(SICI)1096-987X(200006)21:8<591::AID-JCC1>3.0.CO;2-8",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:29 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 Apr 2000",
}
@Article{Frankcombe:2000:SUM,
author = "Terry J. Frankcombe and Sean C. Smith",
title = "Solving the unimolecular master equation with a
weighted subspace projection method",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "8",
pages = "592--606",
month = jun,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/(SICI)1096-987X(200006)21:8<592::AID-JCC2>3.0.CO;2-2",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:29 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 Apr 2000",
}
@Article{Villa:2000:EWM,
author = "Jordi Vill{\`a} and J{\"o}rg Bentzien and {\`A}ngels
Gonz{\'a}lez-Lafont and Jos{\'e} M. Lluch and Juan
Bertran and Arieh Warshel",
title = "Effective way of modeling chemical catalysis:
{Empirical} valence bond picture of role of solvent and
catalyst in alkylation reactions",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "8",
pages = "607--625",
month = jun,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/(SICI)1096-987X(200006)21:8<607::AID-JCC3>3.0.CO;2-R",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:29 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 Apr 2000",
}
@Article{Jakli:2000:PMX,
author = "Imre J{\'a}kli and Andr{\'a}s Perczel and {\"O}d{\"o}n
Farkas and Attila G. Cs{\'a}sz{\'a}r and Carlos Sosa
and Imre G. Csizmadia",
title = "Peptide models {XXIII}. {Conformational} model for
polar side-chain containing amino acid residues: a
comprehensive analysis of {RHF}, {DFT}, and {MP2}
properties of {HCO-L-SER-NH$_2$}",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "8",
pages = "626--655",
month = jun,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/(SICI)1096-987X(200006)21:8<626::AID-JCC4>3.0.CO;2-P",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:29 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 Apr 2000",
}
@Article{Skowronek:2000:WDC,
author = "M. Skowronek and I. Roterman and L. Konieczny and B.
Stopa and J. Rybarska and B. Piekarska",
title = "Why do {Congo Red}, {Evans Blue}, and {Trypan Blue}
differ in their complexation properties?",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "8",
pages = "656--667",
month = jun,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/(SICI)1096-987X(200006)21:8<656::AID-JCC5>3.0.CO;2-J",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:29 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 Apr 2000",
}
@Article{Rocha:2000:CIR,
author = "Willian R. Rocha and Wagner B. {De Almeida}",
title = "Carbonyl insertion reaction into the {Pt C} bond in
heterobimetallic {Pt(SnCl$_3$)(PH$_3$)$_2$(CO)(CH$_3$)}
compound: {Theoretical} study",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "8",
pages = "668--674",
month = jun,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/(SICI)1096-987X(200006)21:8<668::AID-JCC6>3.0.CO;2-9",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:29 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 Apr 2000",
}
@Article{Arnaud:2000:QMS,
author = "Roger Arnaud and Valentina Vetere and Vincenzo
Barone",
title = "Quantum mechanical study of regioselectivity of
radical additions to substituted olefins",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "8",
pages = "675--691",
month = jun,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/(SICI)1096-987X(200006)21:8<675::AID-JCC7>3.0.CO;2-E",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:29 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 Apr 2000",
}
@Article{Lamprecht:2000:MMF,
author = "Delanie Lamprecht and Gert J. Lamprecht",
title = "A molecular mechanics force field for {rhodium(I)}
carbonyl phosphine complexes and its application on the
oxidative addition reactions of these complexes",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "8",
pages = "692--703",
month = jun,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/(SICI)1096-987X(200006)21:8<692::AID-JCC8>3.0.CO;2-I",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:29 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 Apr 2000",
}
@Article{Sanchez:2000:SEM,
author = "M. L. S{\'a}nchez and M. E. Mart{\'\i}n and M. A.
Aguilar and F. J. Olivares del Valle",
title = "Solvent effects by means of averaged solvent
electrostatic potentials: {Coupled} method",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "9",
pages = "705--715",
day = "15",
month = jul,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/(SICI)1096-987X(20000715)21:9<705::AID-JCC1>3.0.CO;2-O",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:29 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 May 2000",
}
@Article{Garcia-Cruz:2000:DMM,
author = "Isidoro Garc{\'\i}a-Cruz and Miguel Castro and Annik
Vivier-Bunge",
title = "{DFT} and {MP2} molecular orbital determination of
{OH--toluene--O$_2$} isomeric structures in the
atmospheric oxidation of toluene",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "9",
pages = "716--730",
day = "15",
month = jul,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/(SICI)1096-987X(20000715)21:9<716::AID-JCC2>3.0.CO;2-H",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:29 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 May 2000",
}
@Article{LaValle:2000:RKB,
author = "Steven M. LaValle and Paul W. Finn and Lydia E.
Kavraki and Jean-Claude Latombe",
title = "A randomized kinematics-based approach to
pharmacophore-constrained conformational search and
database screening",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "9",
pages = "731--747",
day = "15",
month = jul,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/(SICI)1096-987X(20000715)21:9<731::AID-JCC3>3.0.CO;2-R",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:29 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 May 2000",
}
@Article{Ono:2000:PFE,
author = "Satoshi Ono and Nobuyuki Nakajima and Junichi Higo and
Haruki Nakamura",
title = "Peptide free-energy profile is strongly dependent on
the force field: {Comparison} of {C96} and {AMBER95}",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "9",
pages = "748--762",
day = "15",
month = jul,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/(SICI)1096-987X(20000715)21:9<748::AID-JCC4>3.0.CO;2-2",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:29 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 May 2000",
}
@Article{Christianson:2000:ITC,
author = "Laurie A. Christianson and Melissa J. Lucero and
Daniel H. Appella and Daniel A. Klein and Samuel H.
Gellman",
title = "Improved treatment of cyclic $\beta$-amino acids and
successful prediction of $\beta$-peptide secondary
structure using a modified force field: {AMBER*C}",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "9",
pages = "763--773",
day = "15",
month = jul,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/(SICI)1096-987X(20000715)21:9<763::AID-JCC5>3.0.CO;2-C",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:29 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 May 2000",
}
@Article{Damm:2000:RPF,
author = "Wolfgang Damm and Wilfred F. van Gunsteren",
title = "Reversible peptide folding: {Dependence} on molecular
force field used",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "9",
pages = "774--787",
day = "15",
month = jul,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/(SICI)1096-987X(20000715)21:9<774::AID-JCC6>3.0.CO;2-5",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:29 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 May 2000",
}
@Article{Greatbanks:2000:CEP,
author = "Stephen P. Greatbanks and Jill E. Gready and Ajay C.
Limaye and Alistair P. Rendell",
title = "Comparison of enzyme polarization of ligands and
charge-transfer effects for dihydrofolate reductase
using point-charge embedded ab initio quantum
mechanical and linear-scaling semiempirical quantum
mechanical methods",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "9",
pages = "788--811",
day = "15",
month = jul,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/(SICI)1096-987X(20000715)21:9<788::AID-JCC7>3.0.CO;2-Q",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:29 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 May 2000",
}
@Article{Ma:2000:MPI,
author = "Buyong Ma and Jenn-Huei Lii and Norman L. Allinger",
title = "Molecular polarizabilities and induced dipole moments
in molecular mechanics",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "10",
pages = "813--825",
day = "30",
month = jul,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/1096-987X(20000730)21:10<813::AID-JCC1>3.0.CO;2-T",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:29 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 Jun 2000",
}
@Article{Shukla:2000:ISE,
author = "M. K. Shukla and S. K. Mishra and Anil Kumar and P. C.
Mishra",
title = "An ab initio study of excited states of guanine in the
gas phase and aqueous media: {Electronic} transitions
and mechanism of spectral oscillations",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "10",
pages = "826--846",
day = "30",
month = jul,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/1096-987X(20000730)21:10<826::AID-JCC2>3.0.CO;2-G",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:29 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 Jun 2000",
}
@Article{Wouters:2000:UTD,
author = "Johan Wouters",
title = "Use of theoretical descriptors to characterize
cation--$\pi$ binding sites in (macro)molecules",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "10",
pages = "847--855",
day = "30",
month = jul,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/1096-987X(20000730)21:10<847::AID-JCC3>3.0.CO;2-8",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:29 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 Jun 2000",
}
@Article{Wu:2000:VBC,
author = "Jian Wu and Yuansheng Jiang",
title = "The valence bond calculations for conjugated
hydrocarbons having 24--28 $\pi$-electrons",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "10",
pages = "856--869",
day = "30",
month = jul,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/1096-987X(20000730)21:10<856::AID-JCC4>3.0.CO;2-7",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:29 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 Jun 2000",
}
@Article{DiBenedetto:2000:NPE,
author = "M. D. {Di Benedetto} and P. Lucibello and A. L.
Sangiovanni-Vincentelli and K. Yamaguchi",
title = "A new procedure for exact ring closure",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "10",
pages = "870--881",
day = "30",
month = jul,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/1096-987X(20000730)21:10<870::AID-JCC5>3.0.CO;2-K",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:29 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 Jun 2000",
}
@Article{Perczel:2000:TDD,
author = "Andr{\'a}s Perczel and Attila G. Cs{\'a}sz{\'a}r",
title = "Toward direct determination of conformations of
protein building units from multidimensional {NMR}
experiments {I}. {A} theoretical case study of
{For-Gly-NH$_2$} and {For-L-Ala-NH$_2$}",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "10",
pages = "882--900",
day = "30",
month = jul,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/1096-987X(20000730)21:10<882::AID-JCC6>3.0.CO;2-A",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:29 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 Jun 2000",
}
@Article{Grabuleda:2000:MDS,
author = "Xavier Grabuleda and Carlos Jaime and Peter A.
Kollman",
title = "Molecular dynamics simulation studies of liquid
acetonitrile: New six-site model",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "10",
pages = "901--908",
day = "30",
month = jul,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/1096-987X(20000730)21:10<901::AID-JCC7>3.0.CO;2-F",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:29 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 Jun 2000",
}
@Article{Tielens:2000:QCC,
author = "F. Tielens and W. Langenaeker and A. R. Ocakoglu and
P. Geerlings",
title = "Quantum chemical calculation of {Henry} constants of
diatomic molecules in faujasite-type zeolites",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "11",
pages = "909--922",
month = aug,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/1096-987X(200008)21:11<909::AID-JCC1>3.0.CO;2-6",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:29 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 Jun 2000",
}
@Article{Vasilkoski:2000:GPF,
author = "Zlatko Vasilkoski and David L. Weaver",
title = "A generator of protein folding kinetics states for the
diffusion--collision model",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "11",
pages = "923--932",
month = aug,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/1096-987X(200008)21:11<923::AID-JCC2>3.0.CO;2-J",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:29 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 Jun 2000",
}
@Article{Mitchell:2000:MSP,
author = "Anthony S. Mitchell and Mark A. Spackman",
title = "Molecular surfaces from the promolecule: a comparison
with {Hartree--Fock} ab initio electron density
surfaces",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "11",
pages = "933--942",
month = aug,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/1096-987X(200008)21:11<933::AID-JCC3>3.0.CO;2-F",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:29 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 Jun 2000",
}
@Article{Baker:2000:HIS,
author = "Thomas A. Baker and Gregory I. Gellene",
title = "A hybrid ab initio \slash free electron computational
model for conjugated dye molecules: {Simple} cyanines
and oxonols",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "11",
pages = "943--953",
month = aug,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/1096-987X(200008)21:11<943::AID-JCC4>3.0.CO;2-B",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:29 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 Jun 2000",
}
@Article{Sayano:2000:MMC,
author = "Kenji Sayano and Hidetoshi Kono and M. Michael Gromiha
and Akinori Sarai",
title = "Multicanonical {Monte Carlo} calculation of the
free-energy map of the base--amino acid interaction",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "11",
pages = "954--962",
month = aug,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/1096-987X(200008)21:11<954::AID-JCC5>3.0.CO;2-4",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:29 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 Jun 2000",
}
@Article{Rogalewicz:2000:INZ,
author = "Fran{\c{c}}oise Rogalewicz and Gilles Ohanessian and
Nohad Gresh",
title = "Interaction of neutral and zwitterionic glycine with
{Zn$^{2+}$} in gas phase: ab initio and {SIBFA}
molecular mechanics calculations",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "11",
pages = "963--973",
month = aug,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/1096-987X(200008)21:11<963::AID-JCC6>3.0.CO;2-3",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:29 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 Jun 2000",
}
@Article{Jug:2000:MPT,
author = "Karl Jug and Gerald Geudtner and Thorsten Homann",
title = "{MSINDO} parameterization for third-row main group
elements",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "11",
pages = "974--987",
month = aug,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/1096-987X(200008)21:11<974::AID-JCC7>3.0.CO;2-X",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:29 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 Jun 2000",
}
@Article{Yang:2000:FLD,
author = "Jinn-Moon Yang and Cheng-Yan Kao",
title = "Flexible ligand docking using a robust evolutionary
algorithm",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "11",
pages = "988--998",
month = aug,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/1096-987X(200008)21:11<988::AID-JCC8>3.0.CO;2-H",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:29 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 Jun 2000",
}
@Article{Pierce:2000:CSM,
author = "N. A. Pierce and J. A. Spriet and J. Desmet and S. L.
Mayo",
title = "Conformational splitting: a more powerful criterion
for dead-end elimination",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "11",
pages = "999--1009",
month = aug,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/1096-987X(200008)21:11<999::AID-JCC9>3.0.CO;2-A",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:29 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 Jun 2000",
}
@Article{Tiraboschi:2000:PIM,
author = "Gilles Tiraboschi and Nohad Gresh and Claude
Giessner-Prettre and Lee G. Pedersen and David W.
Deerfield",
title = "Parallel ab initio and molecular mechanics
investigation of polycoordinated {Zn(II)} complexes
with model hard and soft ligands: {Variations} of
binding energy and of its components with number and
charges of ligands",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "12",
pages = "1011--1039",
month = sep,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/1096-987X(200009)21:12<1011::AID-JCC1>3.0.CO;2-B",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:30 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 Jul 2000",
}
@Article{Biegler-Konig:2000:CAI,
author = "Friedrich Biegler-K{\"o}nig",
title = "Calculation of atomic integration data",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "12",
pages = "1040--1048",
month = sep,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/1096-987X(200009)21:12<1040::AID-JCC2>3.0.CO;2-8",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:30 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 Jul 2000",
}
@Article{Wang:2000:HWD,
author = "Junmei Wang and Piotr Cieplak and Peter A. Kollman",
title = "How well does a restrained electrostatic potential
{(RESP)} model perform in calculating conformational
energies of organic and biological molecules?",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "12",
pages = "1049--1074",
month = sep,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/1096-987X(200009)21:12<1049::AID-JCC3>3.0.CO;2-F",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:30 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 Jul 2000",
}
@Article{Amisaki:2000:PEE,
author = "Takashi Amisaki",
title = "Precise and efficient {Ewald} summation for periodic
fast multipole method",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "12",
pages = "1075--1087",
month = sep,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/1096-987X(200009)21:12<1075::AID-JCC4>3.0.CO;2-L",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:30 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 Jul 2000",
}
@Article{Field:2000:DLM,
author = "Martin J. Field and Marc Albe and C{\'e}line Bret and
Flavien Proust-De Martin and Aline Thomas",
title = "The dynamo library for molecular simulations using
hybrid quantum mechanical and molecular mechanical
potentials",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "12",
pages = "1088--1100",
month = sep,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/1096-987X(200009)21:12<1088::AID-JCC5>3.0.CO;2-8",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:30 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 Jul 2000",
}
@Article{Xu:2000:UFS,
author = "Y. Z. Xu and Q. Ouyang and J. G. Wu and J. A. Yorke
and G. X. Xu and D. F. Xu and R. D. Soloway and J. Q.
Ren",
title = "Using fractal to solve the multiple minima problem in
molecular mechanics calculation",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "12",
pages = "1101--1108",
month = sep,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/1096-987X(200009)21:12<1101::AID-JCC6>3.0.CO;2-V",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:30 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 Jul 2000",
}
@Article{Ye:2000:DAC,
author = "Yuan-Jie Ye and Ling-Ling Shen",
title = "{DFT} approach to calculate electronic transfer
through a segment of {DNA} double helix",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "12",
pages = "1109--1117",
month = sep,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/1096-987X(200009)21:12<1109::AID-JCC7>3.0.CO;2-4",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:30 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 Jul 2000",
}
@Article{deSouza:2000:CPA,
author = "Hermes F. de Souza and Paulo H. Guadagnini and
Rog{\'e}rio Custodio and John D. Goddard",
title = "The correlation of proton affinities with atomic
charges and electronegativities for the group 14 to 17
hydrides",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "13",
pages = "1119--1131",
month = oct,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/1096-987X(200010)21:13<1119::AID-JCC1>3.0.CO;2-Q",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:30 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Jul 2000",
}
@Article{Dinner:2000:LDP,
author = "Aaron R. Dinner",
title = "Local deformations of polymers with nonplanar rigid
main-chain internal coordinates",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "13",
pages = "1132--1144",
month = oct,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/1096-987X(200010)21:13<1132::AID-JCC2>3.0.CO;2-5",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:30 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Jul 2000",
}
@Article{Koehler:2000:DSL,
author = "Ryan T. Koehler and Hugo O. Villar",
title = "Design of screening libraries biased for
pharmaceutical discovery",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "13",
pages = "1145--1152",
month = oct,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/1096-987X(200010)21:13<1145::AID-JCC3>3.0.CO;2-T",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:30 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Jul 2000",
}
@Article{Adamo:2000:SPL,
author = "Carlo Adamo and Vincenzo Barone",
title = "Structures and properties of lanthanide and actinide
complexes by a new density functional approach:
{Lanthanum}, gadolinium, lutetium, and thorium halides
as case studies",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "13",
pages = "1153--1166",
month = oct,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/1096-987X(200010)21:13<1153::AID-JCC4>3.0.CO;2-V",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:30 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Jul 2000",
}
@Article{Melendez:2000:IDI,
author = "F. J. Mel{\'e}ndez and B. Gallego-Luxan and Jean
Demaison and Yves G. Smeyers",
title = "Ab initio determination of the infrared phosphine
torsion spectrum in vinylphosphine with {ZPE}
correction",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "13",
pages = "1167--1175",
month = oct,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/1096-987X(200010)21:13<1167::AID-JCC5>3.0.CO;2-F",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:30 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Jul 2000",
}
@Article{Pernpointner:2000:PFC,
author = "M. Pernpointner and L. Visscher and W. A. de Jong and
R. Broer",
title = "Parallelization of four-component calculations. {I}.
{Integral} generation, {SCF}, and four-index
transformation in the {Dirac--Fock} package {MOLFDIR}",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "13",
pages = "1176--1186",
month = oct,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/1096-987X(200010)21:13<1176::AID-JCC6>3.0.CO;2-E",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:30 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Jul 2000",
}
@Article{Kholmurodov:2000:SPM,
author = "Kholmirzo Kholmurodov and William Smith and Kenji
Yasuoka and Tom Darden and Toshikazu Ebisuzaki",
title = "A smooth-particle mesh {Ewald} method for {DL\_POLY}
molecular dynamics simulation package on the {Fujitsu
VPP700}",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "13",
pages = "1187--1191",
month = oct,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/1096-987X(200010)21:13<1187::AID-JCC7>3.0.CO;2-7",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:30 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Jul 2000",
}
@Article{Alhambra:2000:HBI,
author = "Cristobal Alhambra and Jiali Gao",
title = "Hydrogen-bonding interactions in the active site of a
low molecular weight protein-tyrosine phosphatase",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "13",
pages = "1192--1203",
month = oct,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/1096-987X(200010)21:13<1192::AID-JCC8>3.0.CO;2-I",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:30 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Jul 2000",
}
@Article{Momany:2000:CSC,
author = "F. A. Momany and J. L. Willett",
title = "Computational studies on carbohydrates: {I}. {Density}
functional ab initio geometry optimization on maltose
conformations",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "13",
pages = "1204--1219",
month = oct,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/1096-987X(200010)21:13<1204::AID-JCC9>3.0.CO;2-F",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:30 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Jul 2000",
}
@Article{Persson:2000:ICS,
author = "Petter Persson and Johnny Bustad and Michael C.
Zerner",
title = "{INDO} calculations of small copper clusters and {CO}
adsorbed on copper(100) surfaces",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "14",
pages = "1221--1228",
day = "15",
month = nov,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/1096-987X(20001115)21:14<1221::AID-JCC1>3.0.CO;2-#",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:30 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "31 Aug 2000",
}
@Article{Allinger:2000:VWE,
author = "Norman L. Allinger and Kathleen A. Durkin",
title = "{Van der Waals} effects between hydrogen and first-row
atoms in molecular mechanics {(MM3\slash MM4)}",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "14",
pages = "1229--1242",
day = "15",
month = nov,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/1096-987X(20001115)21:14<1229::AID-JCC2>3.0.CO;2-9",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:30 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "31 Aug 2000",
}
@Article{Russo:2000:TDE,
author = "Nino Russo and Marirosa Toscano and Andr{\'e} Grand",
title = "Theoretical determination of electron affinity and
ionization potential of {DNA} and {RNA} bases",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "14",
pages = "1243--1250",
day = "15",
month = nov,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/1096-987X(20001115)21:14<1243::AID-JCC3>3.0.CO;2-M",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:30 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "31 Aug 2000",
}
@Article{Yasar:2000:MPC,
author = "Fatih Ya{\c{s}}ar and Tarik {\c{C}}elik and Bernd A.
Berg and Hagai Meirovitch",
title = "Multicanonical procedure for continuum peptide
models",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "14",
pages = "1251--1261",
day = "15",
month = nov,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/1096-987X(20001115)21:14<1251::AID-JCC4>3.0.CO;2-O",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:30 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "31 Aug 2000",
}
@Article{Wells:2000:CSE,
author = "M. C. Wells and R. R. Lucchese",
title = "Computing the superexchange electronic factor of
electron transfer theory using a grid-based numerical
method",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "14",
pages = "1262--1273",
day = "15",
month = nov,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/1096-987X(20001115)21:14<1262::AID-JCC5>3.0.CO;2-H",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:30 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "31 Aug 2000",
}
@Article{Elezgaray:2000:MDP,
author = "J. Elezgaray and Y. H. Sanejouand",
title = "Modal dynamics of proteins in water",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "14",
pages = "1274--1282",
day = "15",
month = nov,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/1096-987X(20001115)21:14<1274::AID-JCC6>3.0.CO;2-7",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:30 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "31 Aug 2000",
}
@Article{Rao:2000:MSH,
author = "Sreedhara V. Rao",
title = "Mechanism of some 1:2 hydrogen transfer reactions
through bond variation indices",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "14",
pages = "1283--1291",
day = "15",
month = nov,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/1096-987X(20001115)21:14<1283::AID-JCC7>3.0.CO;2-6",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:30 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "31 Aug 2000",
}
@Article{Nakagawa:2000:TSC,
author = "Yoshinao Nakagawa and Nobuo Tajima and Kimihiko
Hirao",
title = "A theoretical study of catalytic hydration reactions
of ethylene",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "14",
pages = "1292--1304",
day = "15",
month = nov,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/1096-987X(20001115)21:14<1292::AID-JCC8>3.0.CO;2-5",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:30 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "31 Aug 2000",
}
@Article{Chandra:2000:KHA,
author = "Asit K. Chandra and Tadafumi Uchimaru and Masaaki
Sugie",
title = "Kinetics of the hydrogen abstraction reactions of 1,1-
and 1,2-difluoroethane with hydroxyl radical: an ab
initio study",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "14",
pages = "1305--1318",
day = "15",
month = nov,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/1096-987X(20001115)21:14<1305::AID-JCC9>3.0.CO;2-#",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:30 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "31 Aug 2000",
}
@Article{Holst:2000:AMF,
author = "M. Holst and N. Baker and F. Wang",
title = "Adaptive multilevel finite element solution of the
{Poisson--Boltzmann} equation {I}. {Algorithms} and
examples",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "15",
pages = "1319--1342",
day = "30",
month = nov,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/1096-987X(20001130)21:15<1319::AID-JCC1>3.0.CO;2-8",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:31 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
note = "See erratum \cite{Holst:2001:EAM}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "3 Oct 2000",
}
@Article{Baker:2000:AMF,
author = "N. Baker and M. Holst and F. Wang",
title = "Adaptive multilevel finite element solution of the
{Poisson--Boltzmann} equation {II}. {Refinement} at
solvent-accessible surfaces in biomolecular systems",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "15",
pages = "1343--1352",
day = "30",
month = nov,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/1096-987X(20001130)21:15<1343::AID-JCC2>3.0.CO;2-K",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:31 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "3 Oct 2000",
}
@Article{Raos:2000:IMF,
author = "Nenad Raos",
title = "Iterative method for finding the low-energy
conformations based on the concept of molecular
volumes",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "15",
pages = "1353--1360",
day = "30",
month = nov,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/1096-987X(20001130)21:15<1353::AID-JCC3>3.0.CO;2-G",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:31 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "3 Oct 2000",
}
@Article{Fradera:2000:ATW,
author = "Xavier Fradera and Miquel Duran and Jordi Mestres",
title = "Atomic transferability within the exchange-correlation
density",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "15",
pages = "1361--1374",
day = "30",
month = nov,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/1096-987X(20001130)21:15<1361::AID-JCC4>3.0.CO;2-I",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:31 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "3 Oct 2000",
}
@Article{Bofill:2000:AED,
author = "Josep Maria Bofill and Ib{\'e}rio de Pinho Ribeiro
Moreira and Josep Maria Anglada and Francesc Illas",
title = "Accurate and efficient determination of higher roots
in diagonalization of large matrices based in function
restricted optimization algorithms",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "15",
pages = "1375--1386",
day = "30",
month = nov,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/1096-987X(20001130)21:15<1375::AID-JCC5>3.0.CO;2-2",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:31 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "3 Oct 2000",
}
@Article{Bu:2000:ODD,
author = "Yuxiang Bu and Chengbu Liu",
title = "The orientation and distance-dependence analysis of
the electron transfer reactivity: an electron
correlation level investigation of
{Mn$^{2+}$(H$_2$O)$_2$\slash Mn$^{3+}$(H$_2$O)$_2$}
system",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "15",
pages = "1387--1404",
day = "30",
month = nov,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/1096-987X(20001130)21:15<1387::AID-JCC6>3.0.CO;2-T",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:31 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "3 Oct 2000",
}
@Article{Benassi:2000:CBS,
author = "Rois Benassi and Fernando Taddei",
title = "Complete basis set model chemistry applied to
molecules of increasing molecular complexity:
{Thermochemical} properties of organic sulfur
derivatives",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "15",
pages = "1405--1418",
day = "30",
month = nov,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/1096-987X(20001130)21:15<1405::AID-JCC7>3.0.CO;2-0",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:31 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "3 Oct 2000",
}
@Article{Vreven:2000:AII,
author = "Thom Vreven and Keiji Morokuma",
title = "On the application of the {IMOMO} (integrated
molecular orbital + molecular orbital) method",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "16",
pages = "1419--1432",
month = dec,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/1096-987X(200012)21:16<1419::AID-JCC1>3.0.CO;2-C",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:31 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Nov 2000",
}
@Article{Hall:2000:AHQ,
author = "Richard J. Hall and Sally A. Hindle and Neil A. Burton
and Ian H. Hillier",
title = "Aspects of hybrid {QM\slash MM} calculations: the
treatment of the {QM\slash MM} interface region and
geometry optimization with an application to chorismate
mutase",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "16",
pages = "1433--1441",
month = dec,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/1096-987X(200012)21:16<1433::AID-JCC2>3.0.CO;2-P",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:31 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Nov 2000",
}
@Article{Murphy:2000:MQM,
author = "R. B. Murphy and D. M. Philipp and R. A. Friesner",
title = "A mixed quantum mechanics\slash molecular mechanics
{(QM\slash MM)} method for large-scale modeling of
chemistry in protein environments",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "16",
pages = "1442--1457",
month = dec,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/1096-987X(200012)21:16<1442::AID-JCC3>3.0.CO;2-O",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:31 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Nov 2000",
}
@Article{Mo:2000:IQM,
author = "Yirong Mo and Jiali Gao",
title = "Ab initio {QM\slash MM} simulations with a molecular
orbital-valence bond {(MOVB)} method: application to an
{S$_N$2} reaction in water",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "16",
pages = "1458--1469",
month = dec,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/1096-987X(200012)21:16<1458::AID-JCC4>3.0.CO;2-2",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:31 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Nov 2000",
}
@Article{Sauer:2000:CQM,
author = "Joachim Sauer and Marek Sierka",
title = "Combining quantum mechanics and interatomic potential
functions in ab initio studies of extended systems",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "16",
pages = "1470--1493",
month = dec,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/1096-987X(200012)21:16<1470::AID-JCC5>3.0.CO;2-L",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:31 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Nov 2000",
}
@Article{vanderVaart:2000:LSM,
author = "Arjan van der Vaart and Valentin Gogonea and Steven L.
Dixon and Kenneth M. {Merz, Jr.}",
title = "Linear scaling molecular orbital calculations of
biological systems using the semiempirical divide and
conquer method",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "16",
pages = "1494--1504",
month = dec,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/1096-987X(200012)21:16<1494::AID-JCC6>3.0.CO;2-4",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:31 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Nov 2000",
}
@Article{Gill:2000:RET,
author = "Peter M. W. Gill and Andrew T. B. Gilbert and Terry R.
Adams",
title = "Rapid evaluation of two-center two-electron
integrals",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "16",
pages = "1505--1510",
month = dec,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/1096-987X(200012)21:16<1505::AID-JCC7>3.0.CO;2-4",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:31 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Nov 2000",
}
@Article{vanGisbergen:2000:TEE,
author = "S. J. A. van Gisbergen and C. Fonseca Guerra and E. J.
Baerends",
title = "Towards excitation energies and (hyper)polarizability
calculations of large molecules. {Application} of
parallelization and linear scaling techniques to
time-dependent density functional response theory",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "16",
pages = "1511--1523",
month = dec,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/1096-987X(200012)21:16<1511::AID-JCC8>3.0.CO;2-C",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:31 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Nov 2000",
}
@Article{Ayala:2000:ECL,
author = "Philippe Y. Ayala and Gustavo E. Scuseria",
title = "Electron correlation in large molecular systems using
the atomic orbital formalism. {The} case of
intermolecular interactions in crystalline urea as an
example",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "16",
pages = "1524--1531",
month = dec,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/1096-987X(200012)21:16<1524::AID-JCC9>3.0.CO;2-#",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:31 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Nov 2000",
}
@Article{Kong:2000:QCH,
author = "Jing Kong and Christopher A. White and Anna I. Krylov
and David Sherrill and Ross D. Adamson and Thomas R.
Furlani and Michael S. Lee and Aaron M. Lee and Steven
R. Gwaltney and Terry R. Adams and Christian Ochsenfeld
and Andrew T. B. Gilbert and Gary S. Kedziora and
Vitaly A. Rassolov and David R. Maurice and Nikhil Nair
and Yihan Shao and Nicholas A. Besley and Paul E.
Maslen and Jeremy P. Dombroski and Holger Daschel and
Weimin Zhang and Prakashan P. Korambath and Jon Baker
and Edward F. C. Byrd and Troy {Van Voorhis} and Manabu
Oumi and So Hirata and Chao-Ping Hsu and Naoto Ishikawa
and Jan Florian and Arieh Warshel and Benny G. Johnson
and Peter M. W. Gill and Martin Head-Gordon and John A.
Pople",
title = "{Q}-Chem 2.0: a high-performance ab initio electronic
structure program package",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "16",
pages = "1532--1548",
month = dec,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/1096-987X(200012)21:16<1532::AID-JCC10>3.0.CO;2-W",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:31 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Nov 2000",
}
@Article{Jug:2000:MSL,
author = "Karl Jug and Daniel Wichmann",
title = "{MSINDO} study of large silsesquioxanes",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "16",
pages = "1549--1553",
month = dec,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/1096-987X(200012)21:16<1549::AID-JCC11>3.0.CO;2-J",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:31 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Nov 2000",
}
@Article{Hong:2000:CED,
author = "Gongyi Hong and Marek Strajbl and Tomasz A. Wesolowski
and Arieh Warshel",
title = "Constraining the electron densities in {DFT} method as
an effective way for ab initio studies of
metal-catalyzed reactions",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "16",
pages = "1554--1561",
month = dec,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/1096-987X(200012)21:16<1554::AID-JCC12>3.0.CO;2-I",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:31 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Nov 2000",
}
@Article{Khandogin:2000:ESP,
author = "Jana Khandogin and Anguang Hu and Darrin M. York",
title = "Electronic structure properties of solvated
biomolecules: a quantum approach for macromolecular
characterization",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "16",
pages = "1562--1571",
month = dec,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/1096-987X(200012)21:16<1562::AID-JCC13>3.0.CO;2-E",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:31 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Nov 2000",
}
@Article{Kirtman:2000:ETE,
author = "Bernard Kirtman and Benoit Champagne and Josep M.
Luis",
title = "Efficient treatment of the effect of vibrations on
electrical, magnetic, and spectroscopic properties",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "16",
pages = "1572--1588",
month = dec,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/1096-987X(200012)21:16<1572::AID-JCC14>3.0.CO;2-8",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:31 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Nov 2000",
}
@Article{Frenking:2000:F,
author = "Gernot Frenking",
title = "Foreword",
journal = j-J-COMPUT-CHEM,
volume = "21",
number = "16",
pages = "v--v",
month = dec,
year = "2000",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/1096-987X(200012)21:16<::AID-JCC15>3.0.CO;2-#",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 15:11:31 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Nov 2000",
}
@Article{Li:2001:ETB,
author = "Xiang-Yuan Li",
title = "Electron transfer between tryptophan and tyrosine:
{Theoretical} calculation of electron transfer matrix
element for intramolecular hole transfer",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "6",
pages = "565--579",
day = "30",
month = apr,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1029",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:33 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 Mar 2001",
}
@Article{Anonymous:2001:NSJ,
author = "Anonymous",
title = "New Section of the {Journal of Computational
Chemistry}",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "1",
pages = "1--1",
day = "15",
month = jan,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/1096-987X(20010115)22:1<1::AID-JCC1>3.0.CO;2-9",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Nov 30 16:00:29 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 Dec 2000",
}
@Article{Williams:2001:IIFa,
author = "Donald E. Williams",
title = "Improved intermolecular force field for crystalline
oxohydrocarbons including {O\bond{}H\dottedbond{}O}
hydrogen bonding",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "1",
pages = "1--20",
day = "15",
month = jan,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/1096-987X(20010115)22:1<1::AID-JCC2>3.0.CO;2-6",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Nov 30 16:00:29 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 Dec 2000",
}
@Article{Kolossvary:2001:HFL,
author = "Istv{\'a}n Kolossv{\'a}ry and Gy{\"o}rgy M.
Keser{\"u}",
title = "{Hessian}-free low-mode conformational search for
large-scale protein loop optimization: application to
$c$-jun {$N$}-terminal kinase {JNK3}",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "1",
pages = "21--30",
day = "15",
month = jan,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/1096-987X(20010115)22:1<21::AID-JCC3>3.0.CO;2-I",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Nov 30 16:00:29 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 Dec 2000",
}
@Article{Masamura:2001:IMOa,
author = "Masao Masamura",
title = "Ab initio molecular orbital study of
{OH$^-$(H$_2$O)$_n$} in the gas phase",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "1",
pages = "31--37",
day = "15",
month = jan,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/1096-987X(20010115)22:1<31::AID-JCC4>3.0.CO;2-E",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Nov 30 16:00:29 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 Dec 2000",
}
@Article{Razumov:2001:MMC,
author = "Michael G. Razumov and Vladimir L. Melnikov and Igor
V. Pletnev",
title = "Molecular mechanics calculations of
$\beta$-diketonate, aqua, and aqua-$\beta$-diketonate
complexes of lanthanide ions using {Gillespie--Kepert}
model",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "1",
pages = "38--50",
day = "15",
month = jan,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/1096-987X(20010115)22:1<38::AID-JCC5>3.0.CO;2-R",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Nov 30 16:00:29 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 Dec 2000",
}
@Article{Linnolahti:2001:GPB,
author = "Mikko Linnolahti and Pipsa Hirva and Tapani A.
Pakkanen",
title = "Geometry prediction of bridged zirconocene dichlorides
by quantum chemical methods",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "1",
pages = "51--64",
day = "15",
month = jan,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/1096-987X(20010115)22:1<51::AID-JCC6>3.0.CO;2-6",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Nov 30 16:00:29 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 Dec 2000",
}
@Article{French:2001:HES,
author = "Alfred D. French and Anne-Marie Kelterer and Glenn P.
Johnson and Michael K. Dowd and Christopher J. Cramer",
title = "{HF\slash 6-31G*} energy surfaces for disaccharide
analogs",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "1",
pages = "65--78",
day = "15",
month = jan,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/1096-987X(20010115)22:1<65::AID-JCC7>3.0.CO;2-R",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Nov 30 16:00:29 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 Dec 2000",
}
@Article{Swart:2001:CAD,
author = "Marcel Swart and Piet Th. van Duijnen and Jaap G.
Snijders",
title = "A charge analysis derived from an atomic multipole
expansion",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "1",
pages = "79--88",
day = "15",
month = jan,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/1096-987X(20010115)22:1<79::AID-JCC8>3.0.CO;2-B",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Nov 30 16:00:29 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 Dec 2000",
}
@Article{Bredow:2001:DCC,
author = "Thomas Bredow and Gerald Geudtner and Karl Jug",
title = "Development of the cyclic cluster approach for ionic
systems",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "1",
pages = "89--101",
day = "15",
month = jan,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/1096-987X(20010115)22:1<89::AID-JCC9>3.0.CO;2-7",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Nov 30 16:00:29 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 Dec 2000",
}
@Article{Endo:2001:AXX,
author = "K. Endo and S. Koizumi and T. Otsuka and M. Suhara and
T. Morohasi and E. Z. Kurmaev and D. P. Chong",
title = "Analysis of {XPS} and {XES} of diamond and graphite by
{DFT} calculations using model molecules",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "1",
pages = "102--108",
day = "15",
month = jan,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/1096-987X(20010115)22:1<102::AID-JCC10>3.0.CO;2-F",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Nov 30 16:00:29 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 Dec 2000",
}
@Article{Meyer:2001:DFS,
author = "Michael Meyer and Thomas Steinke and Maria Brandl and
J{\"u}rgen S{\"u}hnel",
title = "Density functional study of guanine and uracil
quartets and of guanine quartet\slash metal ion
complexes",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "1",
pages = "109--124",
day = "15",
month = jan,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/1096-987X(20010115)22:1<109::AID-JCC11>3.0.CO;2-5",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Nov 30 16:00:29 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 Dec 2000",
}
@Article{Masamura:2001:IMOb,
author = "Masao Masamura",
title = "Ab initio molecular orbital study on the structures
and energetics of {CH$_3$OH(H$_2$O)$_n$} and
{CH$_3$SH(H$_2$O)$_n$} in the gas phase",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "1",
pages = "125--131",
day = "15",
month = jan,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/1096-987X(20010115)22:1<125::AID-JCC12>3.0.CO;2-0",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Nov 30 16:00:29 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 Dec 2000",
}
@Article{Prall:2001:VGT,
author = "Matthias Prall",
title = "{VMD}: a graphical tool for the modern chemists",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "1",
pages = "132--134",
day = "15",
month = jan,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/1096-987X(20010115)22:1<132::AID-JCC13>3.0.CO;2-Y",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Nov 30 16:00:29 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 Dec 2000",
}
@Article{Carballeira:2001:RAE,
author = "Luis Carballeira and Ignacio P{\'e}rez-Juste",
title = "Role of the anomeric effect in methanediamines in the
gas phase and aqueous solutions",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "2",
pages = "135--150",
day = "30",
month = jan,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/1096-987X(20010130)22:2<135::AID-JCC1>3.0.CO;2-O",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Nov 30 16:00:31 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Dec 2000",
}
@Article{Kruger:2001:DSH,
author = "Thomas Kr{\"u}ger and Alexander F. Sax",
title = "Distorted silicon hydrides--- a comparative study with
various density functionals",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "2",
pages = "151--161",
day = "30",
month = jan,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/1096-987X(20010130)22:2<151::AID-JCC2>3.0.CO;2-V",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Nov 30 16:00:31 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Dec 2000",
}
@Article{Leon:2001:MAT,
author = "Salvador Le{\'o}n and Carlos Alem{\'a}n and Francesc
Escal{\'e} and Manuel Laso",
title = "{MCDP}: an advanced tool to simulate comb-like
polymers",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "2",
pages = "162--171",
day = "30",
month = jan,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/1096-987X(20010130)22:2<162::AID-JCC3>3.0.CO;2-O",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Nov 30 16:00:31 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Dec 2000",
}
@Article{Beuve-Mery:2001:PAC,
author = "Daniel Beuve-Mery and Mehdi Rahman and Philippe
Ducarme and Robert Brasseur",
title = "Practical aspects of computational chemistry
calculations through {PC} networks: the
{RAMSES--Beowulf} implementation",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "2",
pages = "172--177",
day = "30",
month = jan,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/1096-987X(20010130)22:2<172::AID-JCC4>3.0.CO;2-K",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Nov 30 16:00:31 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Dec 2000",
}
@Article{Vyazovkin:2001:MII,
author = "Sergey Vyazovkin",
title = "Modification of the integral isoconversional method to
account for variation in the activation energy",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "2",
pages = "178--183",
day = "30",
month = jan,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/1096-987X(20010130)22:2<178::AID-JCC5>3.0.CO;2-#",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Nov 30 16:00:31 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Dec 2000",
}
@Article{Duan:2001:ATC,
author = "Zhong-Hui Duan and Robert Krasny",
title = "An adaptive treecode for computing nonbonded potential
energy in classical molecular systems",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "2",
pages = "184--195",
day = "30",
month = jan,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/1096-987X(20010130)22:2<184::AID-JCC6>3.0.CO;2-7",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Nov 30 16:00:31 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Dec 2000",
}
@Article{Paizs:2001:IBL,
author = "B{\'e}la Paizs and Pedro Salvador and Attila G.
Cs{\'a}sz{\'a}r and Miquel Duran and S{\'a}ndor Suhai",
title = "Intermolecular bond lengths: extrapolation to the
basis set limit on uncorrected and {BSSE}-corrected
potential energy hypersurfaces",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "2",
pages = "196--207",
day = "30",
month = jan,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/1096-987X(20010130)22:2<196::AID-JCC7>3.0.CO;2-Y",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Nov 30 16:00:31 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Dec 2000",
}
@Article{Steiger:2001:LSC,
author = "Don Steiger and Rainer Glaser",
title = "Lattice sum calculations for $1/r^p$ interactions via
multipole expansions and {Euler} summation",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "2",
pages = "208--215",
day = "30",
month = jan,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/1096-987X(20010130)22:2<208::AID-JCC8>3.0.CO;2-V",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Nov 30 16:00:31 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Dec 2000",
}
@Article{Kraka:2001:PDP,
author = "Elfi Kraka and Dieter Cremer",
title = "The para-didehydropyridine, para-didehydropyridinium,
and related biradicals --- a contribution to the
chemistry of enediyne antitumor drugs",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "2",
pages = "216--229",
day = "30",
month = jan,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/1096-987X(20010130)22:2<216::AID-JCC9>3.0.CO;2-X",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Nov 30 16:00:31 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Dec 2000",
}
@Article{Begue:2001:DFF,
author = "Didier B{\'e}gu{\'e} and Claude Pouchan",
title = "Density functional finite cluster method for
polarizability of large {Be$_N$} three-dimensional
systems",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "2",
pages = "230--240",
day = "30",
month = jan,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/1096-987X(20010130)22:2<230::AID-JCC10>3.0.CO;2-J",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Nov 30 16:00:31 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Dec 2000",
}
@Article{Kristyan:2001:FAC,
author = "S{\'a}ndor Kristy{\'a}n and G{\'a}bor I. Csonka",
title = "Fitting atomic correlation parameters for {RECEP}
(rapid estimation of correlation energy from partial
charges) method to estimate molecular correlation
energies within chemical accuracy",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "2",
pages = "241--254",
day = "30",
month = jan,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/1096-987X(20010130)22:2<241::AID-JCC11>3.0.CO;2-C",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Nov 30 16:00:31 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Dec 2000",
}
@Article{Girones:2001:TMS,
author = "Xavier Giron{\'e}s and David Robert and Ramon
Carb{\'o}-Dorca",
title = "{TGSA}: a molecular superposition program based on
topo-geometrical considerations",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "2",
pages = "255--263",
day = "30",
month = jan,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/1096-987X(20010130)22:2<255::AID-JCC12>3.0.CO;2-2",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Nov 30 16:00:31 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Dec 2000",
}
@Article{Ito:2001:RPE,
author = "Hiroyuki Ito and Hiroshi Nakatsuji",
title = "Roles of proteins in the electron transfer in the
photosynthetic reaction center of {{\em
Rhodopseudomonas viridis\/}}: bacteriopheophytin to
ubiquinone",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "3",
pages = "265--272",
month = feb,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/1096-987X(200102)22:3<265::AID-JCC1000>3.0.CO;2-4",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Nov 30 16:00:33 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Jan 2001",
}
@Article{deGelder:2001:GES,
author = "R. de Gelder and R. Wehrens and J. A. Hageman",
title = "A generalized expression for the similarity of
spectra: application to powder diffraction pattern
classification",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "3",
pages = "273--289",
month = feb,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/1096-987X(200102)22:3<273::AID-JCC1001>3.0.CO;2-0",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Nov 30 16:00:33 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Jan 2001",
}
@Article{Hofinger:2001:DRP,
author = "Siegfried H{\"o}finger and Thomas Simonson",
title = "Dielectric relaxation in proteins: a continuum
electrostatics model incorporating dielectric
heterogeneity of the protein and time-dependent
charges",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "3",
pages = "290--305",
month = feb,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/1096-987X(200102)22:3<290::AID-JCC1002>3.0.CO;2-V",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Nov 30 16:00:33 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Jan 2001",
}
@Article{Karafiloglou:2001:MCW,
author = "Padeleimon Karafiloglou",
title = "A method to calculate the weights of nbo electronic
structures from {Moffitt}'s theorem",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "3",
pages = "306--315",
month = feb,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/1096-987X(200102)22:3<306::AID-JCC1003>3.0.CO;2-B",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Nov 30 16:00:33 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Jan 2001",
}
@Article{Okumoto:2001:CSB,
author = "Satoshi Okumoto and Shinichi Yamabe",
title = "A computational study of base-catalyzed reactions
between isocyanates and epoxides affording
2-oxazolidones and isocyanurates",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "3",
pages = "316--326",
month = feb,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/1096-987X(200102)22:3<316::AID-JCC1004>3.0.CO;2-5",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Nov 30 16:00:33 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Jan 2001",
}
@Article{Zhang:2001:CRE,
author = "Yong Zhang and Xiao-Zeng You",
title = "Charge redistribution effect on the properties of
charge transfer complexes {H$_n$R$\cdot$XY} and
{H$_n$R$\cdot$X$_2$} {(X, Y = F, Cl, Br, I; R = O, S,
N, P)}",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "3",
pages = "327--338",
month = feb,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/1096-987X(200102)22:3<327::AID-JCC1005>3.0.CO;2-Z",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Nov 30 16:00:33 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Jan 2001",
}
@Article{Betancourt:2001:FNH,
author = "Marcos R. Betancourt and Jeffrey Skolnick",
title = "Finding the needle in a haystack: educing native folds
from ambiguous ab initio protein structure
predictions",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "3",
pages = "339--353",
month = feb,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/1096-987X(200102)22:3<339::AID-JCC1006>3.0.CO;2-R",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Nov 30 16:00:33 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Jan 2001",
}
@Article{Goraczko:2001:MMF,
author = "Andrzej J. Gor{\k{a}}czko",
title = "Multiisotopic modeling of fragmentation ion patterns
in mass spectra of organometallic and coordination
compounds",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "3",
pages = "354--365",
month = feb,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/1096-987X(200102)22:3<354::AID-JCC1007>3.0.CO;2-N",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Nov 30 16:00:33 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Jan 2001",
}
@Article{Luman:2001:PAC,
author = "Nathaniel R. Luman and Michael P. King and Joseph D.
Augspurger",
title = "Predicting {$^{15}$N} amide chemical shifts in
proteins. {I}. {An} additive model for the backbone
contribution",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "3",
pages = "366--372",
month = feb,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/1096-987X(200102)22:3<366::AID-JCC1008>3.0.CO;2-F",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Nov 30 16:00:33 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Jan 2001",
}
@Article{Rassokhin:2001:NMM,
author = "Dmitrii N. Rassokhin and Victor S. Lobanov and
Dimitris K. Agrafiotis",
title = "Nonlinear mapping of massive data sets by fuzzy
clustering and neural networks",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "4",
pages = "373--386",
month = mar,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/1096-987X(200103)22:4<373::AID-JCC1009>3.0.CO;2-8",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Nov 30 16:00:34 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Feb 2001",
}
@Article{Anglada:2001:QRP,
author = "Josep Maria Anglada and Emili Besal{\'u} and Josep
Maria Bofill and Ramon Crehuet",
title = "On the quadratic reaction path evaluated in a reduced
potential energy surface model and the problem to
locate transition states",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "4",
pages = "387--406",
month = mar,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/1096-987X(200103)22:4<387::AID-JCC1010>3.0.CO;2-R",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Nov 30 16:00:34 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
note = "See comment \cite{Quapp:2001:CQR}, reply
\cite{Anglada:2001:QRP}, and erratum
\cite{Anglada:2001:EQR}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Feb 2001",
}
@Article{Sommer:2001:MRI,
author = "Ingolf Sommer and Richard Brimacombe",
title = "Methods for refining interactively established models
of ribosomal {RNA} towards a physico-chemically
plausible structure",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "4",
pages = "407--417",
month = mar,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/1096-987X(200103)22:4<407::AID-JCC1011>3.0.CO;2-A",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Nov 30 16:00:34 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Feb 2001",
}
@Article{Muegge:2001:ELV,
author = "Ingo Muegge",
title = "Effect of ligand volume correction on {PMF} scoring",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "4",
pages = "418--425",
month = mar,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/1096-987X(200103)22:4<418::AID-JCC1012>3.0.CO;2-3",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Nov 30 16:00:34 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Feb 2001",
}
@Article{Bour:2001:CRO,
author = "Petr Bou{\v{r}}",
title = "Computations of the {Raman} optical activity via the
sum-over-states expansions",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "4",
pages = "426--435",
month = mar,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/1096-987X(200103)22:4<426::AID-JCC1013>3.0.CO;2-#",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Nov 30 16:00:34 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Feb 2001",
}
@Article{Tang:2001:ICS,
author = "Pei Tang and Igor Zubryzcki and Yan Xu",
title = "Ab initio calculation of structures and properties of
halogenated general anesthetics: halothane and
sevoflurane",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "4",
pages = "436--444",
month = mar,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/1096-987X(200103)22:4<436::AID-JCC1014>3.0.CO;2-U",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Nov 30 16:00:34 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
note = "See erratum \cite{Tang:2001:EIC}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Feb 2001",
}
@Article{Naidoo:2001:WSA,
author = "Kevin J. Naidoo and Michelle Kuttel",
title = "Water structure about the dimer and hexamer repeat
units of amylose from molecular dynamics computer
simulations",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "4",
pages = "445--456",
month = mar,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/1096-987X(200103)22:4<445::AID-JCC1015>3.0.CO;2-P",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Nov 30 16:00:34 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Feb 2001",
}
@Article{Mazur:2001:MDM,
author = "Alexey K. Mazur",
title = "Molecular dynamics of minimal {B-DNA}",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "4",
pages = "457--467",
month = mar,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/1096-987X(200103)22:4<457::AID-JCC1016>3.0.CO;2-H",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Nov 30 16:00:34 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Feb 2001",
}
@Article{Murga:2001:NAC,
author = "Leonel F. Murga and Mary Jo Ondrechen",
title = "Numerical Aspects of the Calculation of Second
Hyperpolarizabilities Using the Finite Field Method
Coupled with a Simple {Lanczos} Algorithm",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "4",
pages = "468--474",
month = mar,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/1096-987X(200103)22:4<468::AID-JCC1017>3.0.CO;2-A",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Nov 30 16:00:34 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Feb 2001",
}
@Article{Holst:2001:EAM,
author = "M. Holst and N. Baker and F. Wang",
title = "Erratum: Adaptive multilevel finite element solution
of the {Poisson--Boltzmann} equation {I}. {Algorithms}
and examples",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "4",
pages = "475--475",
month = mar,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/1096-987X(200103)22:4<475::AID-JCC1018>3.0.CO;2-7",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Nov 30 16:00:34 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
note = "See \cite{Holst:2000:AMF}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Feb 2001",
}
@Article{Torrens:2001:NDI,
author = "Francisco Torrens and Jos{\'e} S{\'a}nchez-Mar{\'\i}n
and Ignacio Nebot-Gil",
title = "New dimension indices for the characterization of the
solvent-accessible surface",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "5",
pages = "477--487",
day = "15",
month = apr,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/1096-987X(20010415)22:5<477::AID-JCC1019>3.0.CO;2-J",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Nov 30 16:00:36 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 Mar 2001",
}
@Article{Agrafiotis:2001:MSV,
author = "Dimitris K. Agrafiotis and Dmitrii N. Rassokhin and
Victor S. Lobanov",
title = "Multidimensional scaling and visualization of large
molecular similarity tables",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "5",
pages = "488--500",
day = "15",
month = apr,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/1096-987X(20010415)22:5<488::AID-JCC1020>3.0.CO;2-4",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Nov 30 16:00:36 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 Mar 2001",
}
@Article{Krautler:2001:FSA,
author = "Vincent Kr{\"a}utler and Wilfred F. van Gunsteren and
Philippe H. H{\"u}nenberger",
title = "A fast {SHAKE} algorithm to solve distance constraint
equations for small molecules in molecular dynamics
simulations",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "5",
pages = "501--508",
day = "15",
month = apr,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/1096-987X(20010415)22:5<501::AID-JCC1021>3.0.CO;2-V",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Nov 30 16:00:36 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 Mar 2001",
}
@Article{Mohle:2001:DPP,
author = "Kerstin M{\"o}hle and Hans-J{\"o}rg Hofmann and Walter
Thiel",
title = "Description of peptide and protein secondary
structures employing semiempirical methods",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "5",
pages = "509--520",
day = "15",
month = apr,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/1096-987X(20010415)22:5<509::AID-JCC1022>3.0.CO;2-K",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Nov 30 16:00:36 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 Mar 2001",
}
@Article{Ohtsuka:2001:ETT,
author = "Yuhki Ohtsuka and Kazufumi Ohkawa and Hiroshi
Nakatsuji",
title = "Electron transfer in the $c$-type cytochrome subunit
of the photosynthetic reaction center of {{\em
Rhodopseudomonas viridis\/}}: ab initio theoretical
study",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "5",
pages = "521--527",
day = "15",
month = apr,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/1096-987X(20010415)22:5<521::AID-JCC1023>3.0.CO;2-J",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Nov 30 16:00:36 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 Mar 2001",
}
@Article{Fukawa:2001:REH,
author = "Shuhei Fukawa and Masahiko Hada and Ryoichi Fukuda and
Shinji Tanaka and Hiroshi Nakatsuji",
title = "Relativistic effects and the halogen dependencies in
the {$^{13}$C} chemical shifts of {CH$_{4 - n}$I$_n$},
{CH$_{4 - n}$Br$_n$}, {CCl$_{4 - n}$I$_n$}, and
{CBr$_{4 - n}$I$_n$} ($n = 0$--$4$)",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "5",
pages = "528--536",
day = "15",
month = apr,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/1096-987X(20010415)22:5<528::AID-JCC1024>3.0.CO;2-9",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Nov 30 16:00:36 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 Mar 2001",
}
@Article{Quapp:2001:CQR,
author = "Wolfgang Quapp",
title = "Comment {``On the quadratic reaction path evaluated in
a reduced potential energy surface model and the
problem to locate transition states'' [by J. M.
Anglada, E. Besal{\'u}, J. M. Bofill, and R. Crehuet, J
Comput Chem 2001, {\bf 22}, 4, 387--406]}",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "5",
pages = "537--540",
day = "15",
month = apr,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/1096-987X(20010415)22:5<537::AID-JCC1025>3.0.CO;2-4",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Nov 30 16:00:36 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
note = "See \cite{Anglada:2001:QRP,Anglada:2001:QRP}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 Mar 2001",
}
@Article{Bofill:2001:RCQ,
author = "Josep Maria Bofill",
title = "Reply on the comment {``On the quadratic reaction path
evaluated in a reduced potential energy surface model
and the problem to locate transition states'' [by J. M.
Anglada, E. Besal{\'u}, J. M. Bofill, and R. Crehuet, J
Comput Chem 2001, {\bf 22}, 4, 387--406]}",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "5",
pages = "541--544",
day = "15",
month = apr,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/1096-987X(20010415)22:5<541::AID-JCC1026>3.0.CO;2-4",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Nov 30 16:00:36 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
note = "See \cite{Anglada:2001:QRP,Quapp:2001:CQR}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 Mar 2001",
}
@Article{Anonymous:2001:A,
author = "Anonymous",
title = "{AIM2000}",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "5",
pages = "545--559",
day = "15",
month = apr,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/1096-987X(20010415)22:5<545::AID-JCC1027>3.0.CO;2-Y",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Nov 30 16:00:36 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 Mar 2001",
}
@Article{Anonymous:2001:CBC,
author = "Anonymous",
title = "{CI} benchmark calculations on {PC}",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "5",
pages = "560--563",
day = "15",
month = apr,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/1096-987X(20010415)22:5<560::AID-JCC1028>3.0.CO;2-U",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Fri Nov 30 16:00:36 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 Mar 2001",
}
@Article{Faulon:2001:SGC,
author = "Jean-Loup Faulon",
title = "Stochastic generator of chemical structure. 4.
{Building} polymeric systems with specified
properties",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "6",
pages = "580--590",
day = "30",
month = apr,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1030",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:33 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 Mar 2001",
}
@Article{Zhang:2001:SMP,
author = "Linda Yu Zhang and Emilio Gallicchio and Richard A.
Friesner and Ronald M. Levy",
title = "Solvent models for protein--ligand binding:
{Comparison} of implicit solvent {Poisson} and surface
generalized {Born} models with explicit solvent
simulations",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "6",
pages = "591--607",
day = "30",
month = apr,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1031",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:33 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 Mar 2001",
}
@Article{Grant:2001:SPF,
author = "J. Andrew Grant and Barry T. Pickup and Anthony
Nicholls",
title = "A smooth permittivity function for
{Poisson--Boltzmann} solvation methods",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "6",
pages = "608--640",
day = "30",
month = apr,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1032",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:33 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 Mar 2001",
}
@Article{Borodin:2001:IQC,
author = "Oleg Borodin and Grant D. Smith and Richard L. Jaffe",
title = "Ab initio quantum chemistry and molecular dynamics
simulations studies of {LiPF$_6$} \slash poly(ethylene
oxide) interactions",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "6",
pages = "641--654",
day = "30",
month = apr,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1033",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:33 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 Mar 2001",
}
@Article{Blomgren:2001:ETB,
author = "Fredrik Blomgren and Sven Larsson and Stephen F.
Nelsen",
title = "Electron transfer in bis(hydrazines), a critical test
for application of the {Marcus} model",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "6",
pages = "655--664",
day = "30",
month = apr,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1034",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:33 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 Mar 2001",
}
@Article{Dijkstra:2001:SNU,
author = "Fokke Dijkstra and Joop H. van Lenthe",
title = "Software news and updates",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "6",
pages = "665--672",
day = "30",
month = apr,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1035",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:33 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 Mar 2001",
}
@Article{Nobeli:2001:EKB,
author = "Irene Nobeli and John B. O. Mitchell and Alexander
Alex and Janet M. Thornton",
title = "Evaluation of a knowledge-based potential of mean
force for scoring docked protein--ligand complexes",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "7",
pages = "673--688",
month = may,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1036",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:33 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "9 Apr 2001",
}
@Article{Dardenne:2001:RFU,
author = "L. E. Dardenne and A. S. Werneck and M. Oliveira Neto
and P. M. Bisch",
title = "Reassociation of fragments using multicentered
multipolar expansions: peptide junction treatments to
investigate electrostatic properties of proteins",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "7",
pages = "689--701",
month = may,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1037",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:33 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "9 Apr 2001",
}
@Article{Pacios:2001:III,
author = "L. F. Pacios and P. C. G{\'o}mez",
title = "Intramolecular interactions and intramolecular
hydrogen bonding in conformers of gaseous glycine",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "7",
pages = "702--716",
month = may,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1038",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:33 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "9 Apr 2001",
}
@Article{Sandak:2001:MFS,
author = "Bilha Sandak",
title = "Multiscale fast summation of long-range charge and
dipolar interactions",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "7",
pages = "717--731",
month = may,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1039",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:33 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "9 Apr 2001",
}
@Article{Hudaky:2001:PMX,
author = "P{\'e}ter Hud{\'a}ky and Imre J{\'a}kli and Attila G.
Cs{\'a}sz{\'a}r and Andr{\'a}s Perczel",
title = "Peptide models {XXXI}. {Conformational} properties of
hydrophobic residues shaping the core of proteins. {An}
ab initio study of {$N$}-formyl- {L}-valinamide and
{$N$}-formyl- {L}-phenylalaninamide",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "7",
pages = "732--751",
month = may,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1040",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:33 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "9 Apr 2001",
}
@Article{Tokmachev:2001:SIS,
author = "A. M. Tokmachev and A. L. Tchougr{\'e}eff",
title = "Semiempirical implementation of strictly localized
geminals for analysis of molecular electronic
structure",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "7",
pages = "752--764",
month = may,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1041",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:33 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "9 Apr 2001",
}
@Article{Salvador:2001:EBI,
author = "Pedro Salvador and B{\'e}la Paizs and Miquel Duran and
S{\'a}ndor Suhai",
title = "On the effect of the {BSSE} on intermolecular
potential energy surfaces. {Comparison} of a priori and
a posteriori {BSSE} correction schemes",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "7",
pages = "765--786",
month = may,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1042",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:33 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "9 Apr 2001",
}
@Article{Smedarchina:2001:DPC,
author = "Zorka Smedarchina and Antonio Fern{\'a}ndez-Ramos and
Willem Siebrand",
title = "{DOIT}: a program to calculate thermal rate constants
and mode-specific tunneling splittings directly from
quantum-chemical calculations",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "7",
pages = "787--801",
month = may,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1043",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:33 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "9 Apr 2001",
}
@Article{Tang:2001:EIC,
author = "Pei Tang and Igor Zubrzycki and Yan Xu",
title = "Erratum: {Ab initio calculation of structures and
properties of halogenated general anesthetics:
halothane and sevoflurane}",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "7",
pages = "802--802",
month = may,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1044",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:33 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
note = "See \cite{Tang:2001:ICS}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "9 Apr 2001",
}
@Article{Anglada:2001:EQR,
author = "Josep Maria Anglada and Emili Besal{\'u} and Josep
Maria Bofill and Ramon Crehuet",
title = "Erratum: {On the quadratic reaction path evaluated in
a reduced potential energy surface model and the
problem to locate transition states}",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "7",
pages = "803--803",
month = may,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1045",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:33 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
note = "See \cite{Anglada:2001:QRP}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "9 Apr 2001",
}
@Article{vanEijck:2001:ICSa,
author = "Bouke P. van Eijck and Wijnand T. M. Mooij and Jan
Kroon",
title = "Ab initio crystal structure predictions for flexible
hydrogen-bonded molecules. {Part II}. {Accurate} energy
minimization",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "8",
pages = "805--815",
month = jun,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1046",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:33 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Apr 2001",
}
@Article{vanEijck:2001:ICSb,
author = "Bouke P. van Eijck",
title = "Ab initio crystal structure predictions for flexible
hydrogen-bonded molecules. {Part III}. {Effect} of
lattice vibrations",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "8",
pages = "816--826",
month = jun,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1047",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:33 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Apr 2001",
}
@Article{Kim:2001:DFT,
author = "Chang Kon Kim and Jongok Won and Hoon Sik Kim and Yong
Soo Kang and Hong Guang Li and Chan Kyung Kim",
title = "Density functional theory studies on the dissociation
energies of metallic salts: relationship between
lattice and dissociation energies",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "8",
pages = "827--834",
month = jun,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1048",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:33 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
note = "See erratum \cite{Kim:2002:EDF}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Apr 2001",
}
@Article{Kamishima:2001:CSG,
author = "Mayumi Kamishima and Masaaki Kojima and Yuzo
Yoshikawa",
title = "Calculation of stacking geometries by a modified {MM2}
method",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "8",
pages = "835--845",
month = jun,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1049",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:33 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Apr 2001",
}
@Article{Loeffler:2001:CSD,
author = "Hannes H. Loeffler and Christoph A. Sotriffer and
Rudolf H. Winger and Klaus R. Liedl and Bernd M. Rode",
title = "Calculation of sequence-dependent free energies of
hydration of dipeptides formed by alanine and glycine",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "8",
pages = "846--860",
month = jun,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1050",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:33 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Apr 2001",
}
@Article{Bredow:2001:MPT,
author = "Thomas Bredow and Gerald Geudtner and Karl Jug",
title = "{MSINDO} parameterization for third-row transition
metals",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "8",
pages = "861--887",
month = jun,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1051",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:33 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Apr 2001",
}
@Article{Chae:2001:FMS,
author = "Chong Hak Chae and Dong Gweon Oh and Whanchul Shin",
title = "Flexible molecular superposition: development of a
combined similarity index and application of the
constrained optimization technique",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "8",
pages = "888--900",
month = jun,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1052",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:33 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Apr 2001",
}
@Article{Wysokinski:2001:PDD,
author = "Rafa{\l} Wysoki{\'n}ski and Danuta Michalska",
title = "The performance of different density functional
methods in the calculation of molecular structures and
vibrational spectra of {platinum(II)} antitumor drugs:
cisplatin and carboplatin",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "9",
pages = "901--912",
day = "15",
month = jul,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1053",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:33 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Apr 2001",
}
@Article{Fisher:2001:MPB,
author = "Luke Fisher and Thomas Holme",
title = "{MM3} parameterization for the {B N} dative bond",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "9",
pages = "913--922",
day = "15",
month = jul,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1054",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:33 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Apr 2001",
}
@Article{Arulmozhiraja:2001:BRI,
author = "Sundaram Arulmozhiraja and Tadatake Sato and Akira
Yabe",
title = "Benzdiynes revisited: ab initio and density functional
theory",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "9",
pages = "923--930",
day = "15",
month = jul,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1055",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:33 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Apr 2001",
}
@Article{teVelde:2001:CA,
author = "G. te Velde and F. M. Bickelhaupt and E. J. Baerends
and C. Fonseca Guerra and S. J. A. van Gisbergen and J.
G. Snijders and T. Ziegler",
title = "Chemistry with {ADF}",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "9",
pages = "931--967",
day = "15",
month = jul,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1056",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:33 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Apr 2001",
}
@Article{Toniolo:2001:ECF,
author = "A. Toniolo and M. Persico",
title = "Efficient calculation of {Franck--Condon} factors and
vibronic couplings in polyatomics",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "9",
pages = "968--975",
day = "15",
month = jul,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1057",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:33 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Apr 2001",
}
@Article{Rassolov:2001:BST,
author = "Vitaly A. Rassolov and Mark A. Ratner and John A.
Pople and Paul C. Redfern and Larry A. Curtiss",
title = "6-31{G}* basis set for third-row atoms",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "9",
pages = "976--984",
day = "15",
month = jul,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1058",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:33 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Apr 2001",
}
@Article{Borras-Almenar:2001:SNU,
author = "J. J. Borr{\'a}s-Almenar and J. M. Clemente-Juan and
E. Coronado and B. S. Tsukerblat",
title = "Software News and Updates: {{\tt MAGPACK}}: a package
to calculate the energy levels, bulk magnetic
properties, and inelastic neutron scattering spectra of
high nuclearity spin clusters",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "9",
pages = "985--991",
day = "15",
month = jul,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1059",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:33 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Apr 2001",
}
@Article{Kirchhoff:2001:ASB,
author = "Paul D. Kirchhoff and Rob Brown and Scott Kahn and
Marvin Waldman and C. M. Venkatachalam",
title = "Application of structure-based focusing to the
estrogen receptor",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "10",
pages = "993--1003",
day = "30",
month = jul,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1060",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:34 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 May 2001",
}
@Article{Han:2001:AMS,
author = "Kyu-Kwang Han and Ki Hae Kim and Byung Jin Mhin and
Hyeon S. Son",
title = "Application of the multiensemble sampling to the
hydration free energy",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "10",
pages = "1004--1009",
day = "30",
month = jul,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1061",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:34 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 May 2001",
}
@Article{Tran:2001:CATa,
author = "Tran Trung Tran and Herbert Treutlein and Antony W.
Burgess",
title = "Conformational analysis of thiopeptides: derivation of
$sp^2$ sulfur parameters for the {CFF91} force field",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "10",
pages = "1010--1025",
day = "30",
month = jul,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1062",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:34 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 May 2001",
}
@Article{Tran:2001:CATb,
author = "Tran Trung Tran and Herbert Treutlein and Antony W.
Burgess",
title = "Conformational analysis of thiopeptides: $(\varphi,
\psi)$ maps of thio-substituted dipeptides",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "10",
pages = "1026--1037",
day = "30",
month = jul,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1063",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:34 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 May 2001",
}
@Article{Tiraboschi:2001:ICZ,
author = "Gilles Tiraboschi and Marie-Claude Fourni{\'e}-Zaluski
and Bernard-Pierre Roques and Nohad Gresh",
title = "Intramolecular chelation of {Zn$^{2+}$} by $\alpha$-
and $\beta$-mercaptocarboxamides. {A} parallel ab
initio and polarizable molecular mechanics
investigation. {Assessment} of the role of multipole
transferability",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "10",
pages = "1038--1047",
day = "30",
month = jul,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1064",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:34 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 May 2001",
}
@Article{Cieplak:2001:MMM,
author = "Piotr Cieplak and James Caldwell and Peter Kollman",
title = "Molecular mechanical models for organic and biological
systems going beyond the atom centered two body
additive approximation: aqueous solution free energies
of methanol and {$N$}-methyl acetamide, nucleic acid
base, and amide hydrogen bonding and chloroform\slash
water partition coefficients of the nucleic acid
bases",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "10",
pages = "1048--1057",
day = "30",
month = jul,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1065",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:34 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 May 2001",
}
@Article{Bushenkov:2001:AIE,
author = "Vladimir A. Bushenkov and J. P. Prates Ramalho and
Georgi V. Smirnov",
title = "Adsorption integral equation via complex approximation
with constraints: kernel of general form",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "10",
pages = "1058--1066",
day = "30",
month = jul,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1066",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:34 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 May 2001",
}
@Article{Li:2001:TSS,
author = "Xiang-Yuan Li and Ji-Feng Liu",
title = "A theoretical study of solvent effect and reaction
mechanism of electron transfer reaction between indole
side chain and phenol side chain of peptide involving
tryptophan and tyrosine",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "10",
pages = "1067--1081",
day = "30",
month = jul,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1067",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:34 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 May 2001",
}
@Article{Kedzierski:2001:ATA,
author = "Pawel K{\k{e}}dzierski and W. Andrzej Sokalski",
title = "Analysis of the transferability of atomic multipoles
for amino acids in modeling macromolecular charge
distribution from fragments",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "10",
pages = "1082--1097",
day = "30",
month = jul,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1068",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:34 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 May 2001",
}
@Article{Kamiya:2001:RAS,
author = "Narutoshi Kamiya and Junichi Higo",
title = "Repeated-annealing sampling combined with
multicanonical algorithm for conformational sampling of
bio-molecules",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "10",
pages = "1098--1106",
day = "30",
month = jul,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1069",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:34 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 May 2001",
}
@Article{Morita:2001:INI,
author = "Shoji Morita and Shogo Sakai",
title = "{IMiCMO}: a new integrated ab initio multicenter
molecular orbitals method for molecular dynamics
calculations in solvent cluster systems",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "10",
pages = "1107--1112",
day = "30",
month = jul,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1070",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:34 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 May 2001",
}
@Article{VanZele:2001:VNS,
author = "Christopher J. {Van Zele} and Mark A. Cunningham and
Marvin W. Makinen",
title = "Validation of nitroxyl spin-label force-field
parameters through molecular dynamics simulations",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "10",
pages = "1113--1123",
day = "30",
month = jul,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1071",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:34 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 May 2001",
}
@Article{Basma:2001:SEA,
author = "M. Basma and S. Sundara and D. {\c{C}}algan and T.
Vernali and R. J. Woods",
title = "{Solvated} ensemble averaging in the calculation of
partial atomic charges",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "11",
pages = "1125--1137",
month = aug,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1072",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:34 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Jun 2001",
}
@Article{Galano:2001:OHA,
author = "Annia Galano and J. Ra{\'u}l Alvarez-Idaboy and Luis
A. Montero and Annik Vivier-Bunge",
title = "{OH} hydrogen abstraction reactions from alanine and
glycine: a quantum mechanical approach",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "11",
pages = "1138--1153",
month = aug,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1073",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:34 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Jun 2001",
}
@Article{Williams:2001:IIFb,
author = "Donald E. Williams",
title = "Improved intermolecular force field for molecules
containing {H}, {C}, {N}, and {O} atoms, with
application to nucleoside and peptide crystals",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "11",
pages = "1154--1166",
month = aug,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1074",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:34 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Jun 2001",
}
@Article{Sherer:2001:QCC,
author = "Edward C. Sherer and Christopher J. Cramer",
title = "Quantum chemical characterization of the cytosine:
2-{Aminopurine} base pair",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "11",
pages = "1167--1179",
month = aug,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1075",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:34 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Jun 2001",
}
@Article{Curutchet:2001:SOP,
author = "Carles Curutchet and Modesto Orozco and F. Javier
Luque",
title = "Solvation in octanol: parametrization of the continuum
{MST} model",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "11",
pages = "1180--1193",
month = aug,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1076",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:34 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Jun 2001",
}
@Article{Cramer:2001:WAE,
author = "Christopher J. Cramer and Anne-Marie Kelterer and
Alfred D. French",
title = "When anomeric effects collide",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "11",
pages = "1194--1204",
month = aug,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1077",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:34 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Jun 2001",
}
@Article{Schuler:2001:IGF,
author = "Lukas D. Schuler and Xavier Daura and Wilfred F. van
Gunsteren",
title = "An improved {GROMOS96} force field for aliphatic
hydrocarbons in the condensed phase",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "11",
pages = "1205--1218",
month = aug,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1078",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:34 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Jun 2001",
}
@Article{Wang:2001:APF,
author = "Junmei Wang and Peter A. Kollman",
title = "Automatic parameterization of force field by
systematic search and genetic algorithms",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "12",
pages = "1219--1228",
month = sep,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1079",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:34 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Jun 2001",
}
@Article{Hassinen:2001:NET,
author = "Tommi Hassinen and Mikael Per{\"a}kyl{\"a}",
title = "New energy terms for reduced protein models
implemented in an off-lattice force field",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "12",
pages = "1229--1242",
month = sep,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1080",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:34 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Jun 2001",
}
@Article{Umeda:2001:PMP,
author = "Hiroaki Umeda and Shiro Koseki and Umpei Nagashima and
Michael W. Schmidt",
title = "Parallelization of multireference perturbation
calculations with {GAMESS}",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "12",
pages = "1243--1251",
month = sep,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1081",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:34 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Jun 2001",
}
@Article{Takahashi:2001:HQM,
author = "H. Takahashi and T. Hori and H. Hashimoto and T.
Nitta",
title = "A hybrid {QM\slash MM} method employing real space
grids for {QM} water in the {TIP4P} water solvents",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "12",
pages = "1252--1261",
month = sep,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1082",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:34 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 Jun 2001",
}
@Article{Pomelli:2001:SAT,
author = "Christian Silvio Pomelli and Jacopo Tomasi and Roberto
Cammi",
title = "A {Symmetry} adapted tessellation of the {GEPOL}
surface: applications to molecular properties in
solution",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "12",
pages = "1262--1272",
month = sep,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1083",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:34 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 Jun 2001",
}
@Article{Bringmann:2001:MBC,
author = "Gerhard Bringmann and J{\"o}rg M{\"u}hlbacher and
Charlotte Repges and J{\"o}rg Fleischhauer",
title = "{MD}-based {CD} calculations for the assignment of the
absolute axial configuration of the
naphthylisoquinoline alkaloid dioncophylline {A}",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "12",
pages = "1273--1278",
month = sep,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1084",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:34 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "29 Jun 2001",
}
@Article{Cioslowski:2001:FPC,
author = "Jerzy Cioslowski and Agnieszka Szarecka",
title = "First-principles conformational analysis of the
{C$_{36}$H$_{36}$} spheriphane, a prototype hydrocarbon
host cage",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "12",
pages = "1279--1286",
month = sep,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1085",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:34 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "29 Jun 2001",
}
@Article{Hayryan:2001:MPS,
author = "Shura Hayryan and Chin-Kun Hu and Shun-Yun Hu and
Rung-Ji Shang",
title = "Multicanonical parallel simulations of proteins with
continuous potentials",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "12",
pages = "1287--1296",
month = sep,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1086",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:34 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "2 Jul 2001",
}
@Article{deOliveira:2001:DHF,
author = "Gl{\^e}nisson de Oliveira and Jan M. L. Martin and
Indira K. C. Silwal and Joel F. Liebman",
title = "Definitive heat of formation of methylenimine,
{CH$_2$NH}, and of methylenimmonium ion,
{CH$_2$NH$_2^+$}, by means of {W2} theory",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "13",
pages = "1297--1305",
month = oct,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1087",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:35 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Jul 2001",
}
@Article{Klopper:2001:EIB,
author = "Wim Klopper and Claire C. M. Samson and Gy{\"o}rgy
Tarczay and Attila G. Cs{\'a}sz{\'a}r",
title = "Equilibrium inversion barrier of {NH$_3$} from
extrapolated coupled-cluster pair energies",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "13",
pages = "1306--1314",
month = oct,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1088",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:35 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Jul 2001",
}
@Article{Watanabe:2001:CXR,
author = "Noboru Watanabe and Yohei Kamata and Kota Yamauchi and
Yasuo Udagawa",
title = "Calculation of {X}-ray scattering intensities by means
of the coupled cluster singles and doubles model",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "13",
pages = "1315--1320",
month = oct,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1089",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:35 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Jul 2001",
}
@Article{Wang:2001:HRE,
author = "F. Wang and H. Mackenzie-Ross and D. A. Winkler and I.
E. McCarthy and L. Campbell and M. J. Brunger",
title = "A high-resolution electron momentum spectroscopy and
density functional theory study into the complete
valence electronic structure of allene",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "13",
pages = "1321--1333",
month = oct,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1090",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:35 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Jul 2001",
}
@Article{Wang:2001:TSP,
author = "Li Jie Wang and Se Li and Qian Shu Li",
title = "Theoretical studies on a possible synthesis reaction
pathway on {N$_8$ (C$_S$)} clusters",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "13",
pages = "1334--1339",
month = oct,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1091",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:35 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Jul 2001",
}
@Article{Price:2001:GPL,
author = "Melissa L. P. Price and Dennis Ostrovsky and William
L. Jorgensen",
title = "Gas-phase and liquid-state properties of esters,
nitriles, and nitro compounds with the {OPLS-AA} force
field",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "13",
pages = "1340--1352",
month = oct,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1092",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:35 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Jul 2001",
}
@Article{Kobayashi:2001:TSE,
author = "Kaoru Kobayashi and Yuko Sano and Shigeru Nagase",
title = "Theoretical study of endohedral metallofullerenes:
{Sc$_{3 - n}$La$_n$N@C$_{80}$ ($n = 0$--$3$)}",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "13",
pages = "1353--1358",
month = oct,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1093",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:35 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Jul 2001",
}
@Article{Balucani:2001:GPD,
author = "N. Balucani and O. Asvany and Y. T. Lee and R. I.
Kaiser and N. Galland and M. T. Rayez and Y. Hannachi",
title = "Gas-phase detection of the {HBCC (X$^1\Sigma$)}
molecule: a combined crossed beam and computational
study of the {B($^2$P) + C$_2$H$_2$($^1\Sigma_g^+$)}
reaction",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "13",
pages = "1359--1365",
month = oct,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1094",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:35 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Jul 2001",
}
@Article{Umanskii:2001:TKI,
author = "Stanislav Ya. Umanskii and Konstantin P. Novoselov and
Airat Kh. Minushev and Magdalena Siodmiak and Gernot
Frenking and Anatoli A. Korkin",
title = "Thermodynamics and kinetics of initial gas phase
reactions in chemical vapor deposition of titanium
nitride. {Theoretical} study of {TiCl$_4$}
ammonolysis",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "13",
pages = "1366--1376",
month = oct,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1095",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:35 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Jul 2001",
}
@Article{Stanger:2001:SIB,
author = "Amnon Stanger and Elena Tkachenko",
title = "Strain induced bond localization in strained aromatic
compounds with extended $\pi$ systems",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "13",
pages = "1377--1386",
month = oct,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1096",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:35 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Jul 2001",
}
@Article{Mitrasinovic:2001:QCP,
author = "Petar M. Mitrasinovic",
title = "Quantitative characterization of the {P C} bonds in
ylides of phosphorus",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "13",
pages = "1387--1395",
month = oct,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1097",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:35 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Jul 2001",
}
@Article{Langley:2001:MMM,
author = "Charles H. Langley and Jenn-Huei Lii and Norman L.
Allinger",
title = "Molecular mechanics {(MM4)} calculations on carbonyl
compounds part {I}: aldehydes",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "13",
pages = "1396--1425",
month = oct,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1098",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:35 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Jul 2001",
}
@Article{Langley:2001:MMCa,
author = "Charles H. Langley and Jenn-Huei Lii and Norman L.
Allinger",
title = "Molecular mechanics calculations on carbonyl
compounds. {II}. {Open}-chain ketones",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "13",
pages = "1426--1450",
month = oct,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1099",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:35 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Jul 2001",
}
@Article{Langley:2001:MMCb,
author = "Charles H. Langley and Jenn-Huei Lii and Norman L.
Allinger",
title = "Molecular mechanics calculations on carbonyl
compounds. {III}. {Cycloketones}",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "13",
pages = "1451--1475",
month = oct,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1100",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:35 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Jul 2001",
}
@Article{Langley:2001:MMCc,
author = "Charles H. Langley and Jenn-Huei Lii and Norman L.
Allinger",
title = "Molecular mechanics calculations on carbonyl
compounds. {IV}. {Heats} of formation",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "13",
pages = "1476--1483",
month = oct,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1101",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:35 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Jul 2001",
}
@Article{Choi:2001:NPO,
author = "Cheol Ho Choi and Klaus Ruedenberg and Mark S.
Gordon",
title = "New parallel optimal-parameter fast multipole method
{(OPFMM)}",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "13",
pages = "1484--1501",
month = oct,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1102",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:35 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "31 Jul 2001",
}
@Article{Hada:2001:QSN,
author = "Masahiko Hada and Jian Wan and Ryoichi Fukuda and
Hiroshi Nakatsuji",
title = "Quasirelativistic study of {$^{125}$Te} nuclear
magnetic shielding constants and chemical shifts",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "13",
pages = "1502--1508",
month = oct,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1103",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:35 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "31 Jul 2001",
}
@Article{Chandra:2001:ROR,
author = "Asit K. Chandra and Tadafumi Uchimaru",
title = "Reaction of {OH} radical with mono-, di-, and
trichloroacetaldehyde: an ab initio study",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "13",
pages = "1509--1521",
month = oct,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1104",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:35 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "31 Jul 2001",
}
@Article{Le:2001:ISC,
author = "Trung Ngoc Le and Alexander M. Mebel and Ralf I.
Kaiser",
title = "Ab initio study of {C$_4$H$_3$} potential energy
surface and reaction of ground-state carbon atom with
propargyl radical",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "13",
pages = "1522--1535",
month = oct,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1105",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:35 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "31 Jul 2001",
}
@Article{Takahashi:2001:TPV,
author = "Masae Takahashi and Mitsuo Kira and Kenkichi Sakamoto
and Thomas M{\"u}ller and Yitzhak Apeloig",
title = "Theoretical prediction of vertical transition energies
of diaminosilylenes and aminosubstituted disilenes",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "13",
pages = "1536--1541",
month = oct,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1106",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:35 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "31 Jul 2001",
}
@Article{Jemmis:2001:CCC,
author = "Eluvathingal D. Jemmis and M. Ramalingam and
Elambalassery G. Jayasree",
title = "Cationic closo carboranes --- promising weakly
coordinating ions",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "13",
pages = "1542--1551",
month = oct,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1107",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:35 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "31 Jul 2001",
}
@Article{Duke:2001:CSO,
author = "Brian J. Duke",
title = "Choice of Spin--Orbit Correction Terms in {Gaussian}
Model Chemistries",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "13",
pages = "1552--1556",
month = oct,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1108",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:35 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "31 Jul 2001",
}
@Article{Lacaze-Dufaure:2001:IMM,
author = "Corinne Lacaze-Dufaure and Tzonka Mineva and Nino
Russo",
title = "On the interaction of {Mo} and {Mo$_2$} with {NH$_3$},
{C$_2$H$_4$}, and {C$_3$H$_6$}",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "13",
pages = "1557--1564",
month = oct,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1109",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:35 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "31 Jul 2001",
}
@Article{Hrovat:2001:BCB,
author = "David A. Hrovat and Richard Vaughan Williams and Alan
C. Goren and Weston Thatcher Borden",
title = "{B3LYP} calculations on bishomoaromaticity in
substituted semibullvalenes*",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "13",
pages = "1565--1573",
month = oct,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1110",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:35 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "2 Aug 2001",
}
@Article{Leininger:2001:SSS,
author = "Matthew L. Leininger and C. David Sherrill and Wesley
D. Allen and Henry F. {Schaefer III}",
title = "Systematic Study of Selected Diagonalization
Methods for Configuration Interaction Matrices",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "13",
pages = "1574--1589",
month = oct,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1111",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:35 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/bibnet/authors/h/hartree-douglas-r.bib;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "2 Aug 2001",
}
@Article{Rankin:2001:DFT,
author = "Kathryn N. Rankin and Russell J. Boyd",
title = "A density functional theory study of the dimers of {HX
(X = F, Cl, and Br)}",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "13",
pages = "1590--1597",
month = oct,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1112",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:35 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "2 Aug 2001",
}
@Article{Sunoj:2001:CID,
author = "R. B. Sunoj and P. Lakshminarasimhan and V. Ramamurthy
and J. Chandrasekhar",
title = "Configuration interaction and density functional study
of the influence of lithium cation complexation on
vertical and adiabatic excitation energies of enones",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "13",
pages = "1598--1604",
month = oct,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1113",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:35 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "2 Aug 2001",
}
@Article{Prall:2001:SEB,
author = "Matthias Prall and Alexander Wittkopp and Andrey A.
Fokin and Peter R. Schreiner",
title = "Substituent effects on the {Bergman} cyclization of
({Z})-1,5-hexadiyne-3-enes: a systematic computational
study",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "13",
pages = "1605--1614",
month = oct,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1114",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:35 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "2 Aug 2001",
}
@Article{Frenking:2001:EP,
author = "Gernot Frenking and Norman L. Allinger",
title = "{Editors}' preface",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "13",
pages = "vii--viii",
month = oct,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1115",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:35 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 Jul 2001",
}
@Article{Schleyer:2001:A,
author = "Paul von R. Schleyer",
title = "An appreciation",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "13",
pages = "ix--xi",
month = oct,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1116",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:35 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 Jul 2001",
}
@Article{Barone:2001:NJC,
author = "Ver{\'o}nica Barone and Juan E. Peralta and Rub{\'e}n
H. Contreras",
title = "{NMR} {$^3$J(C$_1$,H$_3$)} couplings in
{1-X-bicyclo[1.1.1]pentanes}. {FPT--DFT} and {NBO}
studies of hyperconjugative interactions and heavy atom
substituent effects",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "14",
pages = "1615--1621",
day = "15",
month = nov,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1117",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:35 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Aug 2001",
}
@Article{Whitehead:2001:MDS,
author = "Lewis Whitehead and Colin M. Edge and Jonathan W.
Essex",
title = "Molecular dynamics simulation of the hydrocarbon
region of a biomembrane using a reduced representation
model",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "14",
pages = "1622--1633",
day = "15",
month = nov,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1118",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:35 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Aug 2001",
}
@Article{Siegbahn:2001:MAM,
author = "P. E. M. Siegbahn",
title = "Modeling aspects of mechanisms for reactions catalyzed
by metalloenzymes",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "14",
pages = "1634--1645",
day = "15",
month = nov,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1119",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:35 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Aug 2001",
}
@Article{Chandrasekhar:2001:EEC,
author = "Jayaraman Chandrasekhar and Martin Saunders and
William L. Jorgensen",
title = "Efficient exploration of conformational space using
the stochastic search method: application to
$\beta$-peptide oligomers",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "14",
pages = "1646--1654",
day = "15",
month = nov,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1120",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:35 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Aug 2001",
}
@Article{Rico:2001:CBG,
author = "J. Fern{\'a}ndez Rico and R. L{\'o}pez and G.
Ram{\'\i}rez and I. Ema",
title = "Correspondence between {GTO} and {STO} molecular basis
sets",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "14",
pages = "1655--1665",
day = "15",
month = nov,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1121",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:35 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Aug 2001",
}
@Article{Poater:2001:PBL,
author = "Jordi Poater and Miquel Duran and Miquel Sol{\`a}",
title = "Parametrization of the {Becke3-LYP} hybrid functional
for a series of small molecules using quantum molecular
similarity techniques",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "14",
pages = "1666--1678",
day = "15",
month = nov,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1122",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:35 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Aug 2001",
}
@Article{Ferenczy:2001:III,
author = "Gy{\"o}rgy G. Ferenczy and J{\'a}nos G.
{\'A}ngy{\'a}n",
title = "Intra- and intermolecular interactions in crystals of
polar molecules. {A} study by the mixed quantum
mechanical\slash molecular mechanical {SCMP-NDDO}
method",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "14",
pages = "1679--1690",
day = "15",
month = nov,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1123",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:35 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Aug 2001",
}
@Article{deViterbo:2001:ANN,
author = "V. D. de Viterbo and J. C. Belchior",
title = "Artificial neural networks applied for studying
metallic complexes",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "14",
pages = "1691--1701",
day = "15",
month = nov,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1124",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:35 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Aug 2001",
}
@Article{Chesnut:2001:LFS,
author = "D. B. Chesnut",
title = "Localization function study of excitation processes in
a set of small isoelectronic molecules",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "14",
pages = "1702--1711",
day = "15",
month = nov,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1125",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:35 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Aug 2001",
}
@Article{Agrafiotis:2001:MSC,
author = "Dimitris K. Agrafiotis and Victor S. Lobanov",
title = "Multidimensional scaling of combinatorial libraries
without explicit enumeration",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "14",
pages = "1712--1722",
day = "15",
month = nov,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1126",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:35 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Aug 2001",
}
@Article{Pinak:2001:MDS,
author = "Miroslav Pinak",
title = "Molecular dynamics simulation of thymine
glycol-lesioned {DNA} reveals specific hydration at the
lesion",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "15",
pages = "1723--1731",
day = "30",
month = nov,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1127",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:35 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Sep 2001",
}
@Article{Jongejan:2001:DHT,
author = "A. Jongejan and J. A. Jongejan and W. R. Hagen",
title = "Direct hydride transfer in the reaction mechanism of
quinoprotein alcohol dehydrogenases: a quantum
mechanical investigation",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "15",
pages = "1732--1749",
day = "30",
month = nov,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1128",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:35 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Sep 2001",
}
@Article{Pang:2001:ECP,
author = "Yuan-Ping Pang and Emanuele Perola and Kun Xu and
Franklyn G. Prendergast",
title = "{EUDOC}: a computer program for identification of drug
interaction sites in macromolecules and drug leads from
chemical databases",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "15",
pages = "1750--1771",
day = "30",
month = nov,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1129",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:35 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Sep 2001",
}
@Article{Kuznetsova:2001:VAP,
author = "Tatyana Kuznetsova and Bj{\o}rn Kvamme",
title = "Viabilty of atomistic potentials for thermodynamic
properties of carbon dioxide at low temperatures",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "15",
pages = "1772--1781",
day = "30",
month = nov,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1130",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:35 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Sep 2001",
}
@Article{Ewig:2001:DCI,
author = "Carl S. Ewig and Rajiv Berry and Uri Dinur and
J{\"o}rg-R{\"u}diger Hill and Ming-Jing Hwang and
Haiying Li and Chris Liang and Jon Maple and Zhengwei
Peng and Thomas P. Stockfisch and Thomas S. Thacher and
Lisa Yan and Xiangshan Ni and Arnold T. Hagler",
title = "Derivation of class {II} force fields. {VIII}.
{Derivation} of a general quantum mechanical force
field for organic compounds",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "15",
pages = "1782--1800",
day = "30",
month = nov,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1131",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:35 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Sep 2001",
}
@Article{Kliesch:2001:EEP,
author = "Wolfgang Kliesch",
title = "{EQUIPATH} --- an equilibrial path tracing routine for
the use with the program package {GAUSSIAN94}",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "15",
pages = "1801--1816",
day = "30",
month = nov,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1132",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:35 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Sep 2001",
}
@Article{Abrahao-Junior:2001:CAH,
author = "Odon{\'\i}rio Abrah{\~a}o-J{\'u}nior and Paulo G. B.
D. Nascimento and S{\'e}rgio E. Galembeck",
title = "Conformational analysis of the {HIV-1} virus reverse
transcriptase nonnucleoside inhibitors: {TIBO} and
nevirapine",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "15",
pages = "1817--1829",
day = "30",
month = nov,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1133",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:35 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Sep 2001",
}
@Article{Fogolari:2001:MMD,
author = "F. Fogolari and G. Esposito and P. Viglino and H.
Molinari",
title = "Molecular mechanics and dynamics of biomolecules using
a solvent continuum model",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "15",
pages = "1830--1842",
day = "30",
month = nov,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1134",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:35 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Sep 2001",
}
@Article{Qian:2001:NPO,
author = "Xiaoliang Qian and Daniel Strahs and Tamar Schlick",
title = "A new program for optimizing periodic boundary models
of solvated biomolecules {(PBCAID)}",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "15",
pages = "1843--1850",
day = "30",
month = nov,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1135",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:35 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Sep 2001",
}
@Article{Delgado:2001:PID,
author = "Eduardo J. Delgado and Joel B. Alderete",
title = "Prediction of infinite dilution activity coefficients
of chlorinated organic compounds in aqueous solution
from quantum-chemical descriptors",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "15",
pages = "1851--1856",
day = "30",
month = nov,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1136",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:35 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Sep 2001",
}
@Article{Schaefer:2001:EAV,
author = "Michael Schaefer and Christian Bartels and Fabrice
Leclerc and Martin Karplus",
title = "Effective atom volumes for implicit solvent models:
comparison between {Voronoi} volumes and minimum
fluctuation volumes",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "15",
pages = "1857--1879",
day = "30",
month = nov,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1137",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:35 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Sep 2001",
}
@Article{Goh:2001:AFA,
author = "Sor-Koon Goh and Dennis S. Marynick",
title = "Ability of fullerenes to act as $\eta^6$ ligands in
transition metal complexes. {A} comparative
{PM3(tm)--density} functional theory study",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "16",
pages = "1881--1886",
month = dec,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1138",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:36 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "2 Oct 2001",
}
@Article{Wang:2001:APP,
author = "Bing Wang and Ulrich Fleischer and James F. Hinton and
Peter Pulay",
title = "Accurate prediction of proton chemical shifts. {I}.
{Substituted} aromatic hydrocarbons",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "16",
pages = "1887--1895",
month = dec,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1139",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:36 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "2 Oct 2001",
}
@Article{Mok:2001:ICS,
author = "Daniel K. W. Mok and Edmond P. F. Lee and Foo-Tim Chau
and John M. Dyke",
title = "Ab initio calculations on the and states of {AlNC} and
simulation of the {AlNC}-- emission spectra",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "16",
pages = "1896--1906",
month = dec,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1140",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:36 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "2 Oct 2001",
}
@Article{Tao:2001:TSR,
author = "Yu-guo Tao and Yi-hong Ding and Jian-jun Liu and
Ze-sheng Li and Xu-ri Huang and Chia-Chung Sun",
title = "Theoretical study on reaction mechanism of the {CF}
radical with nitrogen dioxide",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "16",
pages = "1907--1919",
month = dec,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1141",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:36 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "2 Oct 2001",
}
@Article{Quinet:2001:ATS,
author = "Olivier Quinet and Beno{\^\i}t Champagne and Bernard
Kirtman",
title = "Analytical {TDHF} second derivatives of dynamic
electronic polarizability with respect to nuclear
coordinates. {Application} to the dynamic {ZPVA}
correction",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "16",
pages = "1920--1932",
month = dec,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1142",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:36 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "2 Oct 2001",
}
@Article{Mannfors:2001:PEM,
author = "B. Mannfors and N. G. Mirkin and K. Palmo and S.
Krimm",
title = "A polarizable electrostatic model of the
{$N$}-methylacetamide dimer",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "16",
pages = "1933--1943",
month = dec,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1143",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:36 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "2 Oct 2001",
}
@Article{Hauck:2001:GSS,
author = "J. Hauck and K. Mika",
title = "Ground-state structures of polymers",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "16",
pages = "1944--1955",
month = dec,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1144",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:36 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "2 Oct 2001",
}
@Article{Budin:2001:SBL,
author = "Nicolas Budin and Nicolas Majeux and Catherine
Tenette-Souaille and Amedeo Caflisch",
title = "Structure-based ligand design by a build-up approach
and genetic algorithm search in conformational space",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "16",
pages = "1956--1970",
month = dec,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1145",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:36 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "3 Oct 2001",
}
@Article{Thormann:2001:MDF,
author = "Michael Thormann and Miquel Pons",
title = "Massive docking of flexible ligands using
environmental niches in parallelized genetic
algorithms",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "16",
pages = "1971--1982",
month = dec,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1146",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:36 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "3 Oct 2001",
}
@Article{Higo:2001:CMM,
author = "Junichi Higo and Yasunobu Sugimoto and Katsuzo
Wakabayashi and Haruki Nakamura",
title = "Collective motions of myosin head derived from
backbone molecular dynamics and combination with
{X}-ray solution scattering data",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "16",
pages = "1983--1994",
month = dec,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1147",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:36 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "3 Oct 2001",
}
@Article{Yanagisawa:2001:IUD,
author = "Susumu Yanagisawa and Takao Tsuneda and Kimihiko
Hirao",
title = "Investigation of the use of density functionals in
second- and third-row transition metal dimer
calculations",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "16",
pages = "1995--2009",
month = dec,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1148",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:36 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "3 Oct 2001",
}
@Article{Han:2001:DFS,
author = "Young-Kyu Han",
title = "Density functional studies of {AnF$_6$ (An = U, Np,
and Pu)} and {UF$_{6 - n}$Cl$_n$} ($n = 1$--$6$) using
hybrid functionals: geometries and vibrational
frequencies",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "16",
pages = "2010--2017",
month = dec,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1149",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:36 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "3 Oct 2001",
}
@Article{Filizola:2001:GPP,
author = "Marta Filizola and Silvina M. Tasso and Gilda H. Loew
and Hugo O. Villar",
title = "Global physicochemical properties as activity
discriminants for the {mGluR1} subtype of metabotropic
glutamate receptors",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "16",
pages = "2018--2027",
month = dec,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1150",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:36 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "3 Oct 2001",
}
@Article{Liu:2001:RGC,
author = "Chao-Ping Liu and J. J. Soares Neto",
title = "Revisiting the generator coordinate approximation for
calculating the ro-vibrational energies of {H}",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "16",
pages = "2028--2039",
month = dec,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1151",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:36 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Oct 2001",
}
@Article{Woods:2001:BRB,
author = "Robert J. Woods",
title = "Book review: {{\booktitle{Computational Chemistry. A
Practical Guide for Applying Techniques to Real World
Problems}}, By David Young}",
journal = j-J-COMPUT-CHEM,
volume = "22",
number = "16",
pages = "2040--2040",
month = dec,
year = "2001",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1152",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:36 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Oct 2001",
}
@Article{Jayaram:2002:FEC,
author = "B. Jayaram and K. McConnell and S. B. Dixit and A. Das
and D. L. Beveridge",
title = "Free-energy component analysis of 40 protein--{DNA}
complexes: a consensus view on the thermodynamics of
binding at the molecular level",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "1",
pages = "1--14",
day = "15",
month = jan,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10009",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:36 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Nov 2001",
}
@Article{Huo:2002:CAS,
author = "Shuanghong Huo and Irina Massova and Peter A.
Kollman",
title = "Computational alanine scanning of the 1:1 human growth
hormone--receptor complex",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "1",
pages = "15--27",
day = "15",
month = jan,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1153",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:36 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Nov 2001",
}
@Article{Scheraga:2002:EPB,
author = "Harold A. Scheraga and Jaroslaw Pillardy and Adam Liwo
and Jooyoung Lee and Cezary Czaplewski and Daniel R.
Ripoll and William J. Wedemeyer and Yelena A.
Arnautova",
title = "Evolution of physics-based methodology for exploring
the conformational energy landscape of proteins",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "1",
pages = "28--34",
day = "15",
month = jan,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1154",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:36 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Nov 2001",
}
@Article{Perera:2002:PSS,
author = "Lalith Perera and Thomas A. Darden and Lee G.
Pedersen",
title = "Predicted solution structure of zymogen human
coagulation {FVII}",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "1",
pages = "35--47",
day = "15",
month = jan,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1155",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:36 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Nov 2001",
}
@Article{Field:2002:SER,
author = "Martin J. Field",
title = "Simulating enzyme reactions: {Challenges} and
perspectives",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "1",
pages = "48--58",
day = "15",
month = jan,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1156",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:36 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Nov 2001",
}
@Article{Torrent:2002:CSR,
author = "Maricel Torrent and Djamaladdin G. Musaev and Harold
Basch and Keiji Morokuma",
title = "Computational studies of reaction mechanisms of
methane monooxygenase and ribonucleotide reductase",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "1",
pages = "59--76",
day = "15",
month = jan,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1157",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:36 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Nov 2001",
}
@Article{Ball:2002:ENA,
author = "Keith D. Ball and Burak Erman and Ken A. Dill",
title = "The elastic net algorithm and protein structure
prediction",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "1",
pages = "77--83",
day = "15",
month = jan,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1158",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:36 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Nov 2001",
}
@Article{Tantillo:2002:TSD,
author = "Dean J. Tantillo and K. N. Houk",
title = "Transition state docking: a probe for noncovalent
catalysis in biological systems. {Application} to
antibody-catalyzed ester hydrolysis",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "1",
pages = "84--95",
day = "15",
month = jan,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10019",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:36 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Nov 2001",
}
@Article{Rajamani:2002:CQM,
author = "Ramkumar Rajamani and Jiali Gao",
title = "Combined {QM\slash MM} study of the opsin shift in
bacteriorhodopsin",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "1",
pages = "96--105",
day = "15",
month = jan,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1159",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:36 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Nov 2001",
}
@Article{Orzechowski:2002:TCC,
author = "Marek Orzechowski and Piotr Cieplak and Lucjan Piela",
title = "Theoretical calculation of the coiled-coil stability
in water in the context of its possible use as a
molecular rack",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "1",
pages = "106--110",
day = "15",
month = jan,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10020",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:36 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Nov 2001",
}
@Article{Meller:2002:MFG,
author = "Jaroslaw Meller and Michael Wagner and Ron Elber",
title = "Maximum feasibility guideline in the design and
analysis of protein folding potentials",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "1",
pages = "111--118",
day = "15",
month = jan,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10014",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:36 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Nov 2001",
}
@Article{Doruker:2002:DLP,
author = "Pemra Doruker and Robert L. Jernigan and Ivet Bahar",
title = "Dynamics of large proteins through hierarchical levels
of coarse-grained structures",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "1",
pages = "119--127",
day = "15",
month = jan,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1160",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:36 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Nov 2001",
}
@Article{Rocchia:2002:RGB,
author = "Walter Rocchia and Sundaram Sridharan and Anthony
Nicholls and Emil Alexov and Alessandro Chiabrera and
Barry Honig",
title = "Rapid grid-based construction of the molecular surface
and the use of induced surface charge to calculate
reaction field energies: {Applications} to the
molecular systems and geometric objects",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "1",
pages = "128--137",
day = "15",
month = jan,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1161",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:36 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Nov 2001",
}
@Article{Hardin:2002:FFK,
author = "Corey Hardin and Michael P. Eastwood and Michael
Prentiss and Z. Luthey-Schulten and Peter G. Wolynes",
title = "Folding funnels: the key to robust protein structure
prediction",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "1",
pages = "138--146",
day = "15",
month = jan,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1162",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:36 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Nov 2001",
}
@Article{Dominy:2002:INL,
author = "Brian N. Dominy and Charles L. {Brooks III}",
title = "Identifying native-like protein structures using
physics-based potentials",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "1",
pages = "147--160",
day = "15",
month = jan,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10018",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:36 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 Nov 2001",
}
@Article{Klimov:2002:TUM,
author = "D. K. Klimov and D. Thirumalai",
title = "Is there a unique melting temperature for two-state
proteins?",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "1",
pages = "161--165",
day = "15",
month = jan,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10005",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:36 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 Nov 2001",
}
@Article{Meirovitch:2002:PCP,
author = "Hagai Meirovitch",
title = "Polymer collapse, protein folding, and the percolation
threshold",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "1",
pages = "166--171",
day = "15",
month = jan,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1163",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:36 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 Nov 2001",
}
@Article{Cheng:2002:CPC,
author = "Ailan Cheng and David J. Diller and Steven L. Dixon
and William J. Egan and George Lauri and Kenneth M.
{Merz Jr.}",
title = "Computation of the physio-chemical properties and data
mining of large molecular collections",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "1",
pages = "172--183",
day = "15",
month = jan,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1164",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:36 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 Nov 2001",
}
@Article{Kalat:2002:QPG,
author = "Sam Kalat and Geoff Mann and Jan Hermans",
title = "{Qmd-plot}: a graphical utility for rapid preliminary
analysis of time series of fluctuating data, developed
in the context of molecular dynamics simulations",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "1",
pages = "184--188",
day = "15",
month = jan,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10021",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:36 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 Nov 2001",
}
@Article{Wojciechowski:2002:DSL,
author = "Marek Wojciechowski and Jeffrey Skolnick",
title = "Docking of small ligands to low-resolution and
theoretically predicted receptor structures",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "1",
pages = "189--197",
day = "15",
month = jan,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1165",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:36 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 Nov 2001",
}
@Article{Chen:2002:CIS,
author = "I. Jen Chen and Daxu Yin and Alexander D. {MacKerell
Jr.}",
title = "Combined ab initio \slash empirical approach for
optimization of {Lennard-Jones} parameters for
polar-neutral compounds",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "2",
pages = "199--213",
day = "30",
month = jan,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1166",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:37 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Nov 2001",
}
@Article{Guvench:2002:AFA,
author = "Olgun Guvench and J{\"o}rg Weiser and Peter Shenkin
and Istv{\'a}n Kolossv{\'a}ry and W. Clark Still",
title = "Application of the frozen atom approximation to the
{GB\slash SA} continuum model for solvation free
energy",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "2",
pages = "214--221",
day = "30",
month = jan,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1167",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:37 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Nov 2001",
}
@Article{Bruni:2002:CAN,
author = "Aline Tha{\'\i}s Bruni and Vitor B. P. Leite and
M{\'a}rcia M. C. Ferreira",
title = "Conformational analysis: a new approach by means of
chemometrics",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "2",
pages = "222--236",
day = "30",
month = jan,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10004",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:37 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Nov 2001",
}
@Article{Li:2002:LSL,
author = "Shuhua Li and Jing Ma and Yuansheng Jiang",
title = "Linear scaling local correlation approach for solving
the coupled cluster equations of large systems",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "2",
pages = "237--244",
day = "30",
month = jan,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10003",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:37 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Nov 2001",
}
@Article{Klepeis:2002:IPH,
author = "J. L. Klepeis and C. A. Floudas",
title = "Ab initio prediction of helical segments in
polypeptides",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "2",
pages = "245--266",
day = "30",
month = jan,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10002",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:37 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Nov 2001",
}
@Article{Cai:2002:SVM,
author = "Yu-Dong Cai and Xiao-Jun Liu and Xue-Biao Xu and
Kuo-Chen Chou",
title = "Support vector machines for predicting {HIV} protease
cleavage sites in protein",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "2",
pages = "267--274",
day = "30",
month = jan,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10017",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:37 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Nov 2001",
}
@Article{Klamt:2002:PAS,
author = "Andreas Klamt and Frank Eckert and Martin Hornig and
Michael E. Beck and Thorsten B{\"u}rger",
title = "Prediction of aqueous solubility of drugs and
pesticides with {COSMO-RS}",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "2",
pages = "275--281",
day = "30",
month = jan,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1168",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:37 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Nov 2001",
}
@Article{Strassner:2002:MPF,
author = "Thomas Strassner and Markus Busold and Wolfgang A.
Herrmann",
title = "{MM3} parametrization of four- and five-coordinated
rhenium complexes by a genetic algorithm --- which
factors influence the optimization performance?",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "2",
pages = "282--290",
day = "30",
month = jan,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10000",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:37 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Nov 2001",
}
@Article{Calaminici:2002:MLF,
author = "Patrizia Calaminici and Karl Jug and Andreas M.
K{\"o}ster and C{\'e}cile Arbez-Gindre and Constantinos
G. Screttas",
title = "Mechanism for large first hyperpolarizabilities of
phosphonic acid stilbene derivatives",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "2",
pages = "291--297",
day = "30",
month = jan,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10006",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:37 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 Nov 2001",
}
@Article{Witter:2002:CSD,
author = "Raiker Witter and Wolfram Prie and Ulrich Sternberg",
title = "Chemical shift driven geometry optimization",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "2",
pages = "298--305",
day = "30",
month = jan,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10012",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:37 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 Nov 2001",
}
@Article{Ahlrichs:2002:ELA,
author = "Reinhart Ahlrichs and Kakha Tsereteli",
title = "Efficient linear algebra routines for symmetric
matrices stored in packed form",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "2",
pages = "306--309",
day = "30",
month = jan,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10027",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:37 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 Nov 2001",
}
@Article{Ikegami:2002:SDC,
author = "Tsutomu Ikegami and Suehiro Iwata",
title = "Spectral density calculation by using the {Chebyshev}
expansion",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "2",
pages = "310--318",
day = "30",
month = jan,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10010",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:37 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 Nov 2001",
}
@Article{Dennis:2002:SSO,
author = "S. Dennis and S. Vajda",
title = "Semiglobal simplex optimization and its application to
determining the preferred solvation sites of proteins",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "3",
pages = "319--334",
month = feb,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10026",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:37 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Dec 2001",
}
@Article{Pristovsek:2002:SSS,
author = "Primo{\v{z}} Pristov{\v{s}}ek and Heinz R{\"u}terjans
and Roman Jerala",
title = "Semiautomatic sequence-specific assignment of proteins
based on the tertiary structure --- the program {{\tt
st2nmr}}",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "3",
pages = "335--340",
month = feb,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10011",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:37 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Dec 2001",
}
@Article{Benzi:2002:QMS,
author = "Caterina Benzi and Roberto Improta and Giovanni
Scalmani and Vincenzo Barone",
title = "Quantum mechanical study of the conformational
behavior of proline and {4R}-hydroxyproline dipeptide
analogues in vacuum and in aqueous solution",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "3",
pages = "341--350",
month = feb,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10015",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:37 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Dec 2001",
}
@Article{Sigfridsson:2002:RPC,
author = "Emma Sigfridsson and Ulf Ryde and Bruce L. Bush",
title = "Restrained point-charge models for disaccharides",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "3",
pages = "351--364",
month = feb,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10024",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:37 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Dec 2001",
}
@Article{VandeStreek:2002:IEC,
author = "Jacco {Van de Streek} and Paul Verwer and Piet Bennema
and Elias Vlieg",
title = "On the irrelevance of electrostatics for the crystal
structures and polymorphism of long even $n$-alkanes",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "3",
pages = "365--370",
month = feb,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10028",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:37 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Dec 2001",
}
@Article{Kruger:2002:OLA,
author = "Thomas Kr{\"u}ger and Alexander F. Sax",
title = "Oligovalent link atoms in embedding calculations",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "3",
pages = "371--377",
month = feb,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10007",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:37 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Dec 2001",
}
@Article{Ishida:2002:ACE,
author = "Kazuhiro Ishida",
title = "Accompanying coordinate expansion formulas derived
with the solid harmonic gradient",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "3",
pages = "378--393",
month = feb,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10016",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:37 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Dec 2001",
}
@Article{Otsuka:2002:TAE,
author = "Takao Otsuka and Seiji Koizumi and Kazunaka Endo and
Hiroyuki Kawabe and Delano P. Chong",
title = "Theoretical {Auger} electron spectra of polymers by
density functional theory calculations using model
dimers",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "3",
pages = "394--401",
month = feb,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10008",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:37 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Dec 2001",
}
@Article{Yoshioki:2002:DPW,
author = "Shuzo Yoshioki",
title = "Dynamics of a protein and water molecules surrounding
the protein: {Hydrogen}-bonding between vibrating water
molecules and a fluctuating protein",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "3",
pages = "402--413",
month = feb,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1170",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:37 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Dec 2001",
}
@Article{Qu:2002:TSM,
author = "Zheng-wang Qu and Hui Zhu and Ze-sheng Li and Qi-yuan
Zhang",
title = "Theoretical study on the mechanism of the gas-phase
reaction of diborane(3) anion with carbon disulfide",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "3",
pages = "414--419",
month = feb,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1171",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:37 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Dec 2001",
}
@Article{Auer:2002:BSC,
author = "Alexander A. Auer and Trygve Helgaker and Wim
Klopper",
title = "Basis-set completeness profiles in two dimensions",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "3",
pages = "420--425",
month = feb,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1169",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:37 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Dec 2001",
}
@Article{Cai:2002:FAE,
author = "Wensheng Cai and Xueguang Shao",
title = "A fast annealing evolutionary algorithm for global
optimization",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "4",
pages = "427--435",
month = mar,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10029",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:37 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 Jan 2002",
}
@Article{Zheng:2002:SSE,
author = "Kangcheng Zheng and Juping Wang and Yong Shen and
Wenlie Peng and Fengcun Yun",
title = "Studies on $4,7$-di-substitution effects of one ligand
in {[Ru(Phen)$_3$]$^2$} with {DFT} method",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "4",
pages = "436--443",
month = mar,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10038",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:37 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 Jan 2002",
}
@Article{Valdes:2002:IDS,
author = "H. Vald{\'e}s and J. A. Sordo",
title = "Ab initio and {DFT} studies on {van der Waals}
trimers: The {OCS $\cdot$ (CO$_2$)$_2$} complexes",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "4",
pages = "444--455",
month = mar,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10041",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:37 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 Jan 2002",
}
@Article{VanEijck:2002:CSP,
author = "Bouke P. {Van Eijck}",
title = "Crystal structure predictions using five space groups
with two independent molecules. {The} case of small
organic acids",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "4",
pages = "456--462",
month = mar,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10042",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:37 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 Jan 2002",
}
@Article{Nakamura:2002:NMP,
author = "Shugo Nakamura and Daisuke Kyono and Mitsunori
Ikeguchi and Kentaro Shimizu",
title = "New method for parallel computation of {Hessian}
matrix of conformational energy function in internal
coordinates",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "4",
pages = "463--469",
month = mar,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10039",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:37 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 Jan 2002",
}
@Article{Ono:2002:CFF,
author = "Satoshi Ono and Masataka Kuroda and Junichi Higo and
Nobuyuki Nakajima and Haruki Nakamura",
title = "Calibration of force-field dependency in free energy
landscapes of peptide conformations by quantum chemical
calculations",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "4",
pages = "470--476",
month = mar,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10032",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:37 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 Jan 2002",
}
@Article{Ko:2002:RCL,
author = "Gwon Hee Ko and William H. Fink",
title = "Rapidly converging lattice sums for nonelectrostatic
interactions",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "4",
pages = "477--483",
month = mar,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10031",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:37 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Jan 2002",
}
@Article{Jaqaman:2002:NSW,
author = "Khuloud Jaqaman and Peter J. Ortoleva",
title = "New space warping method for the simulation of
large-scale macromolecular conformational changes",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "4",
pages = "484--491",
month = mar,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10040",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:37 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Jan 2002",
}
@Article{Wang:2002:APP,
author = "Bing Wang and James F. Hinton and Peter Pulay",
title = "Accurate prediction of proton chemical shifts. {II}.
{Peptide} analogues",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "4",
pages = "492--497",
month = mar,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10044",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:37 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Jan 2002",
}
@Article{Repasky:2002:ISH,
author = "Matthew P. Repasky and Jayaraman Chandrasekhar and
William L. Jorgensen",
title = "Improved semiempirical heats of formation through the
use of bond and group equivalents",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "4",
pages = "498--510",
month = mar,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10023",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:37 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Jan 2002",
}
@Article{Nakamura:2002:MCS,
author = "Hideaki Nakamura",
title = "{Monte Carlo} sampling algorithm for searching a
scale-transformed energy space of polypeptides",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "4",
pages = "511--516",
month = mar,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10034",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:37 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Jan 2002",
}
@Article{Gallicchio:2002:SNH,
author = "Emilio Gallicchio and Linda Yu Zhang and Ronald M.
Levy",
title = "The {SGB\slash NP} hydration free energy model based
on the surface generalized {Born} solvent reaction
field and novel nonpolar hydration free energy
estimators",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "5",
pages = "517--529",
day = "15",
month = apr,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10045",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:38 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 Feb 2002",
}
@Article{Mishra:2002:ITS,
author = "S. K. Mishra and P. C. Mishra",
title = "An ab initio theoretical study of electronic structure
and properties of 2'-deoxyguanosine in gas phase and
aqueous media",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "5",
pages = "530--540",
day = "15",
month = apr,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10046",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:38 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 Feb 2002",
}
@Article{Marsal:2002:VTV,
author = "Philippe Marsal and Michel Roche",
title = "Variational treatment of the vibrational {Hamiltonian}
for {NH$_3$} and {H$_2$NO}",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "5",
pages = "541--547",
day = "15",
month = apr,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10033",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:38 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 Feb 2002",
}
@Article{Villa:2002:CFE,
author = "Alessandra Villa and Alan E. Mark",
title = "Calculation of the free energy of solvation for
neutral analogs of amino acid side chains",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "5",
pages = "548--553",
day = "15",
month = apr,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10052",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:38 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 Feb 2002",
}
@Article{Munoz:2002:HSB,
author = "J. Mu{\~n}oz and X. Barril and B. Hern{\'a}ndez and
Modesto Orozco and F. Javier Luque",
title = "Hydrophobic similarity between molecules: a
{MST}-based hydrophobic similarity index",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "5",
pages = "554--563",
day = "15",
month = apr,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10055",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:38 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 Feb 2002",
}
@Article{Liu:2002:CRI,
author = "Wenjian Liu and Robert Franke",
title = "Comprehensive relativistic ab initio and density
functional theory studies on {PtH}, {PtF}, {PtCl}, and
{Pt(NH$_3$)$_2$Cl$_2$}",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "5",
pages = "564--575",
day = "15",
month = apr,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10030",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:38 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Mar 2002",
}
@Article{Dallos:2002:DEM,
author = "Michal Dallos and Hans Lischka and Elizete Ventura {Do
Monte} and Michael Hirsch and Wolfgang Quapp",
title = "Determination of energy minima and saddle points using
multireference configuration interaction methods in
combination with reduced gradient following: the
{S$_0$} surface of {H$_2$CO} and the {T$_1$} and
{T$_2$} surfaces of acetylene",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "5",
pages = "576--583",
day = "15",
month = apr,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10054",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:38 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Mar 2002",
}
@Article{Kim:2002:EDF,
author = "Chang Kon Kim and Hongok Won and Hoon Sik Kim and Yong
Soo Kang and Hong Guang Li and Chan Kyung Kim",
title = "Erratum: Density functional theory studies on the
dissociation energies of metallic salts: {Relationship}
between lattice and dissociation energies",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "5",
pages = "584--584",
day = "15",
month = apr,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1172",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:38 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
note = "See \cite{Kim:2001:DFT}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 Mar 2002",
}
@Article{Klein:2002:ICS,
author = "Roger A. Klein",
title = "Ab initio conformational studies on diols and binary
diol-water systems using {DFT} methods.
{Intramolecular} hydrogen bonding and 1:1 complex
formation with water",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "6",
pages = "585--599",
day = "30",
month = apr,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10053",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:38 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Mar 2002",
}
@Article{Tsodikov:2002:NCP,
author = "Oleg V. Tsodikov and M. Thomas {Record Jr.} and Yuri
V. Sergeev",
title = "Novel computer program for fast exact calculation of
accessible and molecular surface areas and average
surface curvature",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "6",
pages = "600--609",
day = "30",
month = apr,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10061",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:38 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Mar 2002",
}
@Article{Ferre:2002:SFF,
author = "Nicolas Ferr{\'e} and Xavier Assfeld and Jean-Louis
Rivail",
title = "Specific force field parameters determination for the
hybrid ab initio {QM\slash MM LSCF} method",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "6",
pages = "610--624",
day = "30",
month = apr,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10058",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:38 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Mar 2002",
}
@Article{Liu:2002:TSMa,
author = "Jian-Jun Liu and Yi-Hong Ding and Yu-Guo Tao and
Ji-Kang Feng and Chia-Chung Sun",
title = "Theoretical study on the mechanism of the {$^1$CHCl +
NO} reaction",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "6",
pages = "625--649",
day = "30",
month = apr,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10057",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:38 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Mar 2002",
}
@Article{Langella:2002:CAT,
author = "Emma Langella and Nadia Rega and Roberto Improta and
Orlando Crescenzi and Vincenzo Barone",
title = "Conformational analysis of the tyrosine dipeptide
analogue in the gas phase and in aqueous solution by a
density functional\slash continuum solvent model",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "6",
pages = "650--661",
day = "30",
month = apr,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10065",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:38 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Mar 2002",
}
@Article{Fattebert:2002:DFT,
author = "Jean-Luc Fattebert and Fran{\c{c}}ois Gygi",
title = "Density functional theory for efficient ab initio
molecular dynamics simulations in solution",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "6",
pages = "662--666",
day = "30",
month = apr,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10069",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:38 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 Mar 2002",
}
@Article{Carpenter:2002:CPC,
author = "John E. Carpenter",
title = "Computation of pressure components due to {Class II}
force fields",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "6",
pages = "667--672",
day = "30",
month = apr,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10070",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:38 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 Mar 2002",
}
@Article{Skeel:2002:MGM,
author = "Robert D. Skeel and Ismail Tezcan and David J. Hardy",
title = "Multiple grid methods for classical molecular
dynamics",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "6",
pages = "673--684",
day = "30",
month = apr,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10072",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:38 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 Mar 2002",
}
@Article{Leon:2002:IPS,
author = "Salvador Le{\'o}n and David Zanuy and Carlos
Alem{\'a}n",
title = "Influence of the presence of small gas molecules in
the structure of comblike polyacrylates: a {Monte
Carlo} study",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "7",
pages = "685--696",
month = may,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10062",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:38 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Mar 2002",
}
@Article{Comba:2002:NMM,
author = "Peter Comba and Rainer Remenyi",
title = "A new molecular mechanics force field for the oxidized
form of blue copper proteins",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "7",
pages = "697--705",
month = may,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10084",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:38 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Mar 2002",
}
@Article{Goncalves:2002:NAF,
author = "Paulo F. B. Gon{\c{c}}alves and Hubert Stassen",
title = "New approach to free energy of solvation applying
continuum models to molecular dynamics simulation",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "7",
pages = "706--714",
month = may,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10076",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:38 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Mar 2002",
}
@Article{Kazmierkiewicz:2002:EBR,
author = "Rajmund Ka{\'z}mierkiewicz and Adam Liwo and Harold A.
Scheraga",
title = "Energy-based reconstruction of a protein backbone from
its $\alpha$-carbon trace by a {Monte-Carlo} method",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "7",
pages = "715--723",
month = may,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10068",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:38 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Mar 2002",
}
@Article{Golebiowski:2002:RSC,
author = "J{\'e}r{\^o}me Golebiowski and V{\'e}ronique Lamare
and Manuel F. Ruiz-L{\'o}pez",
title = "Rb$^+$ {\slash Cs$^+$} selectivity of benzo and
tribenzo derivatives of the {21C7} crown ether. {A}
density functional study",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "7",
pages = "724--731",
month = may,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1173",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:38 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Mar 2002",
}
@Article{Castano:2002:RBB,
author = "Obis Casta{\~n}o and Ra{\'u}l Palmeiro and Luis Manuel
Frutos and Jos{\'e} Luisandr{\'e}s",
title = "Role of bifurcation in the bond shifting of
cyclooctatetraene",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "7",
pages = "732--736",
month = may,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10013",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:38 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Apr 2002",
}
@Article{Vasilyev:2002:FPE,
author = "Vladislav Vasilyev and Enrico O. Purisima",
title = "A fast pairwise evaluation of molecular surface area",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "7",
pages = "737--745",
month = may,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10035",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:38 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Apr 2002",
}
@Article{Bultinck:2002:GPD,
author = "Patrick Bultinck and Stijn Augustynen and Hans W.
Hilbers and Ed E. Moret and Jan P. Tollenaere",
title = "{Generate}: a program for {$3$-D} structure generation
and conformational analysis of peptides and
peptidomimetics",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "7",
pages = "746--754",
month = may,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10081",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:38 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Apr 2002",
}
@Article{Carpenter:2002:APA,
author = "John E. Carpenter and Alan Christoffels and Yael
Weinbach and Winston A. Hide",
title = "Assessment of the parallelization approach of {{\tt
d2\_cluster}} for high-performance sequence
clustering",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "7",
pages = "755--757",
month = may,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10025",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:38 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
URL = "http://www.sanbi.ac.za/CODES",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Apr 2002",
}
@Article{Visscher:2002:DEQ,
author = "Lucas Visscher",
title = "The {Dirac} equation in quantum chemistry:
{Strategies} to overcome the current computational
problems",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "8",
pages = "759--766",
month = jun,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10036",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:39 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "3 Apr 2002",
}
@Article{Stoll:2002:REC,
author = "Hermann Stoll and Bernhard Metz and Michael Dolg",
title = "Relativistic energy-consistent pseudopotentials ---
recent developments",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "8",
pages = "767--778",
month = jun,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10037",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:39 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "3 Apr 2002",
}
@Article{VanWullen:2002:SDT,
author = "Christoph {Van W{\"u}llen}",
title = "Spin densities in two-component relativistic density
functional calculations: {Noncollinear} versus
collinear approach",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "8",
pages = "779--785",
month = jun,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10043",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:39 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "3 Apr 2002",
}
@Article{Dyall:2002:SSR,
author = "Kenneth G. Dyall",
title = "A systematic sequence of relativistic approximations",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "8",
pages = "786--793",
month = jun,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10048",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:39 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "8 Apr 2002",
}
@Article{Kaupp:2002:CET,
author = "Martin Kaupp and Roman Reviakine and Olga L. Malkina
and Alexei Arbuznikov and Bernd Schimmelpfennig and
Vladimir G. Malkin",
title = "Calculation of electronic $g$-tensors for transition
metal complexes using hybrid density functionals and
atomic meanfield spin-orbit operators",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "8",
pages = "794--803",
month = jun,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10049",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:39 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "8 Apr 2002",
}
@Article{Autschbach:2002:DRE,
author = "J. Autschbach and S. Siekierski and M. Seth and P.
Schwerdtfeger and W. H. E. Schwarz",
title = "Dependence of relativistic effects on electronic
configuration in the neutral atoms of $d$- and
$f$-block elements",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "8",
pages = "804--813",
month = jun,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10060",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:39 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Apr 2002",
}
@Article{Saue:2002:FCR,
author = "Trond Saue and Trygve Helgaker",
title = "Four-component relativistic {Kohn--Sham} theory",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "8",
pages = "814--823",
month = jun,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10066",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:39 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Apr 2002",
}
@Article{Kleinschmidt:2002:SOC,
author = "Martin Kleinschmidt and J{\"o}rg Tatchen and Christel
M. Marian",
title = "Spin-orbit coupling of {DFT\slash MRCI} wavefunctions:
{Method}, test calculations, and application to
thiophene",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "8",
pages = "824--833",
month = jun,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10064",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:39 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Apr 2002",
}
@Article{Garcia-Hernandez:2002:CSR,
author = "Maite Garc{\'\i}a-Hern{\'a}ndez and Christa Lauterbach
and Sven Kr{\"u}ger and Alexei Matveev and Notker
R{\"o}sch",
title = "Comparative study of relativistic density functional
methods applied to actinide species {AcO$_2^{2+}$} and
{AcF$_6$} for {Ac = U}, {Np}",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "8",
pages = "834--846",
month = jun,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10056",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:39 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Apr 2002",
}
@Article{Nakajima:2002:RES,
author = "Takahito Nakajima and Takeshi Yanai and Kimihiko
Hirao",
title = "Relativistic electronic structure theory",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "8",
pages = "847--860",
month = jun,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10059",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:39 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Apr 2002",
}
@Article{Henchman:2002:EHS,
author = "Richard H. Henchman and J. Andrew McCammon",
title = "Extracting hydration sites around proteins from
explicit water simulations",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "9",
pages = "861--869",
day = "15",
month = jul,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10074",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:39 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Apr 2002",
}
@Article{PereiraDaSilva:2002:QBP,
author = "Andre Elvas {Pereira Da Silva} and Geraldo {Magela E.
Silva}",
title = "Quantum bits with polyacetylene",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "9",
pages = "870--873",
day = "15",
month = jul,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10073",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:39 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Apr 2002",
}
@Article{Li:2002:TIE,
author = "Xiang-Yuan Li and Chun-Xiu Hu",
title = "Theoretical investigation of electron transfer
transition in tetracyanoethylene-contained organic
complexes",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "9",
pages = "874--886",
day = "15",
month = jul,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10079",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:39 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Apr 2002",
}
@Article{Hirsch:2002:IRM,
author = "Michael Hirsch and Wolfgang Quapp",
title = "Improved {RGF} method to find saddle points",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "9",
pages = "887--894",
day = "15",
month = jul,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10088",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:39 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Apr 2002",
}
@Article{Neugebauer:2002:QCC,
author = "Johannes Neugebauer and Markus Reiher and Carsten Kind
and Bernd A. Hess",
title = "Quantum chemical calculation of vibrational spectra of
large molecules --- {Raman} and {IR} spectra for
{Buckminsterfullerene}",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "9",
pages = "895--910",
day = "15",
month = jul,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10089",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:39 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Apr 2002",
}
@Article{Widjaja:2002:PCS,
author = "Effendi Widjaja and Marc Garland",
title = "Pure component spectral reconstruction from mixture
data using {SVD}, global entropy minimization, and
simulated annealing. {Numerical} investigations of
admissible objective functions using a synthetic
7-species data set",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "9",
pages = "911--919",
day = "15",
month = jul,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10080",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:39 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Apr 2002",
}
@Article{Wang:2002:AEG,
author = "Fan Wang and Lemin Li",
title = "Analytical energy gradient evaluation in relativistic
and nonrelativistic density functional calculations",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "9",
pages = "920--927",
day = "15",
month = jul,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10082",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:39 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Apr 2002",
}
@Article{Amatatsu:2002:ISE,
author = "Yoshiaki Amatatsu",
title = "Ab initio study on the electronic structures of
styrene in the {Franck--Condon} region",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "9",
pages = "928--937",
day = "15",
month = jul,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10077",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:39 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Apr 2002",
}
@Article{Greene:2002:ICE,
author = "Katherine R. Greene and Kyle A. Beran",
title = "Isomers of {C$_{20}$}: an energy profile",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "9",
pages = "938--942",
day = "15",
month = jul,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10096",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:39 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Apr 2002",
}
@Article{Buenker:2002:UEM,
author = "R. J. Buenker and J. L. Whitten and E. I. Izgorodina
and H.-P. Liebermann and D. B. Kokh",
title = "Use of exchange maximization to generate starting
vectors for self-consistent field calculations on metal
cluster\slash adsorbate systems",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "10",
pages = "943--949",
day = "30",
month = jul,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10094",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:39 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "8 May 2002",
}
@Article{Amatatsu:2002:ISP,
author = "Yoshiaki Amatatsu",
title = "Ab initio study on the photochemical behavior of
styrene",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "10",
pages = "950--956",
day = "30",
month = jul,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10078",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:39 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "8 May 2002",
}
@Article{Witek:2002:ISA,
author = "Henryk A. Witek and Yoong-Kee Choe and James P. Finley
and Kimihiko Hirao",
title = "Intruder state avoidance multireference
{M{\o}ller--Plesset} perturbation theory",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "10",
pages = "957--965",
day = "30",
month = jul,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10098",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:39 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 May 2002",
}
@Article{Helal:2002:ICS,
author = "Mustafa R. Helal and Yaser A. Yousef and Akef T.
Afaneh",
title = "Ab initio calculations of the stabilization energies
of the conformational and the structural isomers of
{C$_3$H$_7$X} where {X = F, Cl, and Br}",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "10",
pages = "966--976",
day = "30",
month = jul,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10047",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:39 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 May 2002",
}
@Article{Kahn:2002:POA,
author = "Kalju Kahn and Thomas C. Bruice",
title = "Parameterization of {OPLS--AA} force field for the
conformational analysis of macrocyclic polyketides",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "10",
pages = "977--996",
day = "30",
month = jul,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10051",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:39 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 May 2002",
}
@Article{Torii:2002:ICM,
author = "Hajime Torii",
title = "Intensity-carrying modes important for vibrational
polarizabilities and hyperpolarizabilities of
molecules: {Derivation} from the algebraic properties
of formulas and applications",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "10",
pages = "997--1006",
day = "30",
month = jul,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10097",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:39 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 May 2002",
}
@Article{Gomes:2002:EGE,
author = "Andr{\'e} Severo Pereira Gomes and Rog{\'e}rio
Custodio",
title = "Exact {Gaussian} expansions of {Slater}-type atomic
orbitals",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "10",
pages = "1007--1012",
day = "30",
month = jul,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10090",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:39 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 May 2002",
}
@Article{Derepas:2002:CWU,
author = "A.-L. Derepas and J.-M. Soudan and V. Brenner and
J.-P. Dognon and Ph. Milli{\'e}",
title = "Can we understand the different coordinations and
structures of closed-shell metal cation-water
clusters?",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "10",
pages = "1013--1030",
day = "30",
month = jul,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10063",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:39 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 May 2002",
}
@Article{Liu:2002:TSMb,
author = "Jian-Jun Liu and Yi-Hong Ding and Yu-Guo Tao and
Ji-Kang Feng and Chia-Chung Sun",
title = "Theoretical study on the mechanism of the {$^3$CH$_2$
+ NO$_2$} reaction",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "11",
pages = "1031--1044",
month = aug,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10075",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:39 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "31 May 2002",
}
@Article{Price:2002:MPF,
author = "Daniel J. Price and Charles L. {Brooks III}",
title = "Modern protein force fields behave comparably in
molecular dynamics simulations",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "11",
pages = "1045--1057",
month = aug,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10083",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:39 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "31 May 2002",
}
@Article{Ryde:2002:QCG,
author = "Ulf Ryde and Lars Olsen and Kristina Nilsson",
title = "Quantum chemical geometry optimizations in proteins
using crystallographic raw data",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "11",
pages = "1058--1070",
month = aug,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10093",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:39 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Jun 2002",
}
@Article{Ida:2002:ESS,
author = "T. Ida and M. Mizuno and K. Endo",
title = "Electronic state of small and large cavities for
methane hydrate",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "11",
pages = "1071--1075",
month = aug,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10095",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:39 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Jun 2002",
}
@Article{Bobrowski:2002:ISM,
author = "Maciej Bobrowski and Adam Liwo and Stanis{\l}aw
O{\l}dziej and Danuta Jeziorek and Tadeusz Ossowski",
title = "Ab initio study of the mechanism of singlet-dioxygen
addition to hydroxyaromatic compounds: {Negative}
evidence for the involvement of peroxa and endoperoxide
intermediates",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "11",
pages = "1076--1089",
month = aug,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10102",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:39 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Jun 2002",
}
@Article{Mallik:2002:DED,
author = "Buddhadeb Mallik and Artem Masunov and Themis
Lazaridis",
title = "Distance and exposure dependent effective dielectric
function",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "11",
pages = "1090--1099",
month = aug,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10104",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:39 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 Jun 2002",
}
@Article{Whitfield:2002:GSG,
author = "T. W. Whitfield and John E. Straub",
title = "Gravitational smoothing as a global optimization
strategy",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "11",
pages = "1100--1103",
month = aug,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10106",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:39 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 Jun 2002",
}
@Article{Shalabi:2002:FAF,
author = "A. S. Shalabi",
title = "{F$_A$(I):Au$^+$} and {F$_A$(II):Cu$^+$} laser
activity and photographic sensitization at the low
coordinated surfaces of {AgBr} ab initio calculations",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "11",
pages = "1104--1120",
month = aug,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10109",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:39 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 Jun 2002",
}
@Article{Shepard:2002:RCE,
author = "Ron Shepard and Isaiah Shavitt and Hans Lischka",
title = "Reducing {I/O} costs for the eigenvalue procedure in
large-scale configuration interaction calculations",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "11",
pages = "1121--1125",
month = aug,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10022",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:39 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/bibnet/authors/h/hartree-douglas-r.bib;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 Jun 2002",
}
@Article{Yasar:2002:EMS,
author = "Fatih Ya{\c{s}}ar and Handan Arkin and Tarik
{\c{C}}elik and Bernd A. Berg and Hagai Meirovitch",
title = "Efficiency of the multicanonical simulation method as
applied to peptides of increasing size: the
heptapeptide deltorphin",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "12",
pages = "1127--1134",
month = sep,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10113",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:40 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Jun 2002",
}
@Article{Davila:2002:AMT,
author = "L. Y. A. D{\'a}vila and M. J. Caldas",
title = "Applicability of {MNDO} techniques {AM1} and {PM3} to
ring-structured polymers",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "12",
pages = "1135--1142",
month = sep,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10103",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:40 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Jun 2002",
}
@Article{Schwarzl:2002:CCL,
author = "Sonja M. Schwarzl and Thomas B. Tschopp and Jeremy C.
Smith and Stefan Fischer",
title = "Can the calculation of ligand binding free energies be
improved with continuum solvent electrostatics and an
ideal-gas entropy correction?",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "12",
pages = "1143--1149",
month = sep,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10112",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:40 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Jun 2002",
}
@Article{Baker:2002:EPA,
author = "Jon Baker and Peter Pulay",
title = "An efficient parallel algorithm for the calculation of
canonical {MP2} energies",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "12",
pages = "1150--1156",
month = sep,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10071",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:40 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Jun 2002",
}
@Article{Pitarch-Ruiz:2002:RCS,
author = "Jos{\'e} Pitarch-Ruiz and Jos{\'e}
S{\'a}nchez-Mar{\'\i}n and Daniel Maynau",
title = "Reducing {CAS-SDCI} space. {Using} selected spaces in
configuration interaction calculations in an efficient
way",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "12",
pages = "1157--1165",
month = sep,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10092",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:40 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Jun 2002",
}
@Article{Nakano:2002:QDP,
author = "Haruyuki Nakano and Ryuma Uchiyama and Kimihiko
Hirao",
title = "Quasi-degenerate perturbation theory with general
multiconfiguration self-consistent field reference
functions",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "12",
pages = "1166--1175",
month = sep,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10050",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:40 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 Jun 2002",
}
@Article{Exner:2002:PRSa,
author = "Thomas E. Exner and Matthias Keil and J{\"u}rgen
Brickmann",
title = "Pattern recognition strategies for molecular surfaces.
{I}. {Pattern} generation using fuzzy set theory",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "12",
pages = "1176--1187",
month = sep,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10086",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:40 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 Jun 2002",
}
@Article{Exner:2002:PRSb,
author = "Thomas E. Exner and Matthias Keil and J{\"u}rgen
Brickmann",
title = "Pattern recognition strategies for molecular surfaces.
{II}. {Surface} complementarity",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "12",
pages = "1188--1197",
month = sep,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10087",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:40 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 Jun 2002",
}
@Article{DeProft:2002:ACD,
author = "F. {De Proft} and C. {Van Alsenoy} and A. Peeters and
W. Langenaeker and P. Geerlings",
title = "Atomic charges, dipole moments, and {Fukui} functions
using the {Hirshfeld} partitioning of the electron
density",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "12",
pages = "1198--1209",
month = sep,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10067",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:40 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 Jun 2002",
}
@Article{Mark:2002:SDL,
author = "Pekka Mark and Lennart Nilsson",
title = "Structure and dynamics of liquid water with different
long-range interaction truncation and temperature
control methods in molecular dynamics simulations",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "13",
pages = "1211--1219",
month = oct,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10117",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:40 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Jul 2002",
}
@Article{Jiang:2002:CPE,
author = "He Jiang and Dominic Appadoo and Evan Robertson and
Don McNaughton",
title = "A comparison of predicted and experimental vibrational
spectra in some small fluorocarbons",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "13",
pages = "1220--1225",
month = oct,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10115",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:40 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Jul 2002",
}
@Article{Hori:2002:SCC,
author = "Kenzi Hori and Nobumitsu Dou and Katsuhiko Okano and
Ai Ohgami and Hiroshi Tsukube",
title = "Stable conformations of {12-crown-O$_3$N} and its
{Li$^+$} complex in aqueous solution",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "13",
pages = "1226--1235",
month = oct,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10110",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:40 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Jul 2002",
}
@Article{Kuttel:2002:CSS,
author = "Michelle Kuttel and J. W. Brady and Kevin J. Naidoo",
title = "Carbohydrate solution simulations: {Producing} a force
field with experimentally consistent primary alcohol
rotational frequencies and populations",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "13",
pages = "1236--1243",
month = oct,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10119",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:40 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Jul 2002",
}
@Article{Luo:2002:APB,
author = "Ray Luo and Laurent David and Michael K. Gilson",
title = "Accelerated {Poisson--Boltzmann} calculations for
static and dynamic systems",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "13",
pages = "1244--1253",
month = oct,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10120",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:40 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Jul 2002",
}
@Article{Vasilyev:2002:DED,
author = "Vladislav Vasilyev",
title = "Determination of the effective dielectric constant
from the accurate solution of the {Poisson} equation",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "13",
pages = "1254--1265",
month = oct,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10131",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:40 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 Jul 2002",
}
@Article{Tsipis:2002:MAD,
author = "Athanassios C. Tsipis and Constantinos A. Tsipis",
title = "Mechanistic aspects of the dehydration and
dehydrohalogenation of halo-hydroxyformaldoxime
conformers. {A} quantum chemical model study",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "13",
pages = "1266--1280",
month = oct,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10116",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:40 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 Jul 2002",
}
@Article{Antony:2002:BDC,
author = "Jens Antony and Nohad Gresh and Lars Olsen and Lars
Hemmingsen and Christopher J. Schofield and Rogert
Bauer",
title = "Binding of {D}- and {L}-captopril inhibitors to
metallo-$\beta$-lactamase studied by polarizable
molecular mechanics and quantum mechanics",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "13",
pages = "1281--1296",
month = oct,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10111",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:40 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 Jul 2002",
}
@Article{Onufriev:2002:EBR,
author = "Alexey Onufriev and David A. Case and Donald
Bashford",
title = "Effective {Born} radii in the generalized {Born}
approximation: the importance of being perfect",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "14",
pages = "1297--1304",
day = "15",
month = nov,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10126",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:40 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Aug 2002",
}
@Article{Constans:2002:LSA,
author = "Pere Constans",
title = "Linear scaling approaches to quantum macromolecular
similarity: {Evaluating} the similarity function",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "14",
pages = "1305--1313",
day = "15",
month = nov,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10140",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:40 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Aug 2002",
}
@Article{Titmuss:2002:CLS,
author = "Stephen J. Titmuss and Peter L. Cummins and Alistair
P. Rendell and Andrey A. Bliznyuk and Jill E. Gready",
title = "Comparison of linear-scaling semiempirical methods and
combined quantum mechanical\slash molecular mechanical
methods for enzymic reactions. {II}. {An} energy
decomposition analysis",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "14",
pages = "1314--1322",
day = "15",
month = nov,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10122",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:40 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Aug 2002",
}
@Article{Higo:2002:HSH,
author = "Junichi Higo and Masayoshi Nakasako",
title = "Hydration structure of human lysozyme investigated by
molecular dynamics simulation and cryogenic {X}-ray
crystal structure analyses: {On} the correlation
between crystal water sites, solvent density, and
solvent dipole",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "14",
pages = "1323--1336",
day = "15",
month = nov,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10100",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:40 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 Aug 2002",
}
@Article{Takashima:2002:NPA,
author = "Hajime Takashima and So Yamada and Shigeru Obara and
Kunihiro Kitamura and Shinjiro Inabata and Nobuaki
Miyakawa and Kazutoshi Tanabe and Umpei Nagashima",
title = "A novel parallel algorithm for large-scale {Fock}
matrix construction with small locally distributed
memory architectures: {RT} parallel algorithm",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "14",
pages = "1337--1346",
day = "15",
month = nov,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10133",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:40 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 Aug 2002",
}
@Article{Fradera:2002:ELD,
author = "Xavier Fradera and Miquel Sol{\`a}",
title = "Electron localization and delocalization in open-shell
molecules",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "14",
pages = "1347--1356",
day = "15",
month = nov,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10141",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:40 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "3 Sep 2002",
}
@Article{Lu:2002:GTN,
author = "Qingzhang Lu and Guoli Shen and Ruqin Yu",
title = "Genetic training of network using chaos concept:
{Application} to {QSAR} studies of vibration modes of
tetrahedral halides",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "14",
pages = "1357--1365",
day = "15",
month = nov,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10149",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:40 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "3 Sep 2002",
}
@Article{Wu:2002:DID,
author = "Yang Wu and Yi-Hong Ding and Jing-Fa Xiao and Ze-Sheng
Li and Xu-Ri Huang and Chia-Chung Sun",
title = "Direct ab initio dynamics study on the rate constants
and kinetic isotope effect for the reactions of {H}
atoms with {GeD$_n$ (CH$_3$)$_{4 - n}$ ($n =
1$--$4$)}",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "14",
pages = "1366--1374",
day = "15",
month = nov,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10137",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:40 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "3 Sep 2002",
}
@Article{Novoselov:2002:CST,
author = "Konstantin P. Novoselov and Denis B. Shirabaikin and
Stanislav Ya. Umanskii and Alexander S. Vladimirov and
Airat Kh. Minushev and Anatoli A. Korkin",
title = "{CHIMERA}: a software tool for reaction rate
calculations and kinetics and thermodynamics analysis",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "14",
pages = "1375--1389",
day = "15",
month = nov,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10105",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:40 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "3 Sep 2002",
}
@Article{Liao:2002:CSM,
author = "Meng-Sheng Liao and Steve Scheiner",
title = "Comparative study of metal-porphyrins, -porphyrazines,
and -phthalocyanines",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "15",
pages = "1391--1403",
day = "30",
month = nov,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10142",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:41 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 Sep 2002",
}
@Article{Xie:2002:TSG,
author = "Li Xie and Haiyan Liu",
title = "The treatment of solvation by a generalized {Born}
model and a self-consistent charge-density functional
theory-based tight-binding method",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "15",
pages = "1404--1415",
day = "30",
month = nov,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10164",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:41 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 Sep 2002",
}
@Article{Kony:2002:IOA,
author = "D. Kony and W. Damm and S. Stoll and W. F. {Van
Gunsteren}",
title = "An improved {OPLS--AA} force field for carbohydrates",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "15",
pages = "1416--1429",
day = "30",
month = nov,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10139",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:41 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Sep 2002",
}
@Article{Jacquemin:2002:IAD,
author = "Denis Jacquemin and Beno{\^\i}t Champagne and
Jean-Marie Andr{\'e} and Erik Deumens and Yngve
{\"o}hrn",
title = "Integral algorithm and density matrix integration
scheme for ab initio band structure calculations on
polymeric systems",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "15",
pages = "1430--1444",
day = "30",
month = nov,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10146",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:41 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Sep 2002",
}
@Article{Kinoshita:2002:MPA,
author = "Masahiro Kinoshita and Yoshiki Sugai",
title = "Methodology of predicting approximate shapes and size
distribution of micelles: {Illustration} for simple
models",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "15",
pages = "1445--1455",
day = "30",
month = nov,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10144",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:41 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Oct 2002",
}
@Article{Xiao:2002:DID,
author = "Jing-Fa Xiao and Ze-Sheng Li and Jing-Yao Liu and Li
Sheng and Chia-Chung Sun",
title = "{DFT} and ab initio direct dynamics studies on the
hydrogen abstraction reactions of chlorine atoms with
{CH$_{4 - n}$F$_n$ ($n = 1$--$3$)}",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "15",
pages = "1456--1465",
day = "30",
month = nov,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10165",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:41 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Oct 2002",
}
@Article{Morita:2002:WPC,
author = "Akihiro Morita",
title = "Water polarizability in condensed phase: ab initio
evaluation by cluster approach",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "15",
pages = "1466--1471",
day = "30",
month = nov,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10169",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:41 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Oct 2002",
}
@Article{Urata:2002:AII,
author = "Shingo Urata and Seiji Tsuzuki and Masuhiro Mikami and
Akira Takada and Tadafumi Uchimaru and Akira Sekiya",
title = "Analysis of the intermolecular interaction between
{CH$_3$OCH$_3$}, {CF$_3$OCH$_3$}, {CF$_3$OCF$_3$}, and
{CH$_4$}: {High} level ab initio calculations",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "15",
pages = "1472--1479",
day = "30",
month = nov,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10118",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:41 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Oct 2002",
}
@Article{Smith:2002:RQC,
author = "Grant D. Smith and Oleg Borodin and Dmitry Bedrov",
title = "A revised quantum chemistry-based potential for
poly(ethylene oxide) and its oligomers in aqueous
solution",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "15",
pages = "1480--1488",
day = "30",
month = nov,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10166",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:41 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Oct 2002",
}
@Article{Biegler-Konig:2002:UAP,
author = "Friedrich Biegler-K{\"o}nig and Jens Sch{\"o}nbohm",
title = "Update of the {AIM2000-Program} for atoms in
molecules",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "15",
pages = "1489--1494",
day = "30",
month = nov,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10085",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:41 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Oct 2002",
}
@Article{Quinet:2002:ATS,
author = "Olivier Quinet and Beno{\^\i}t Champagne and Bernard
Kirtman",
title = "Analytical {TDHF} second derivatives of dynamic
electronic polarizability with respect to nuclear
coordinates. {Application} to the dynamic {ZPVA}
correction",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "15",
pages = "1495--1496",
day = "30",
month = nov,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1174",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:41 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Oct 2002",
}
@Article{Ren:2002:CTI,
author = "Pengyu Ren and Jay W. Ponder",
title = "Consistent treatment of inter- and intramolecular
polarization in molecular mechanics calculations",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "16",
pages = "1497--1506",
month = dec,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10127",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:41 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "9 Oct 2002",
}
@Article{Sefcik:2002:DCE,
author = "Jan Sefcik and Ersan Demiralp and Tahir Cagin and
William A. {Goddard III}",
title = "Dynamic {Charge Equilibration-Morse} stretch force
field: {Application} to energetics of pure silica
zeolites",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "16",
pages = "1507--1514",
month = dec,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10130",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:41 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "9 Oct 2002",
}
@Article{Kaminski:2002:DPF,
author = "George A. Kaminski and Harry A. Stern and B. J. Berne
and Richard A. Friesner and Yixiang X. Cao and Robert
B. Murphy and Ruhong Zhou and Thomas A. Halgren",
title = "Development of a polarizable force field for proteins
via ab initio quantum chemistry: {First} generation
model and gas phase tests",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "16",
pages = "1515--1531",
month = dec,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10125",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:41 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Oct 2002",
}
@Article{Chaumont:2002:MQT,
author = "Alain Chaumont and Georges Wipff",
title = "Macrotricyclic quaternary tetraammonium receptors:
{Halide} anion recognition and interfacial activity at
an aqueous interface. {A} molecular dynamics
investigation",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "16",
pages = "1532--1543",
month = dec,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10099",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:41 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Oct 2002",
}
@Article{Davies:2002:PRM,
author = "E. Keith Davies and Meir Glick and Karl N. Harrison
and W. Graham Richards",
title = "Pattern recognition and massively distributed
computing",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "16",
pages = "1544--1550",
month = dec,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10107",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:41 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Oct 2002",
}
@Article{Lin:2002:TSS,
author = "Jin-Qiu Lin and Shi-Wei Luo and Yun-Dong Wu",
title = "Theoretical study of sheets formed by
$\beta$-peptides",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "16",
pages = "1551--1558",
month = dec,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10136",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:41 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Oct 2002",
}
@Article{Massova:2002:PKM,
author = "Irina Massova and Peter A. Kollman",
title = "p {K$_a$}, {MM}, and {QM} studies of mechanisms of
$\beta$-lactamases and penicillin-binding proteins:
{Acylation} step",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "16",
pages = "1559--1576",
month = dec,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10129",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:41 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Oct 2002",
}
@Article{Barthe:2002:HMP,
author = "Philippe Barthe and Christian Roumestand and
H{\'e}l{\`e}ne D{\'e}m{\'e}n{\'e} and Laurent Chiche",
title = "Helix motion in protein {C12A-p8$^{MTCP} 1$}:
{Comparison} of molecular dynamics simulations and
multifield {NMR} relaxation data",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "16",
pages = "1577--1586",
month = dec,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10114",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:41 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Oct 2002",
}
@Article{Suarez:2002:MDS,
author = "Dimas Su{\'a}rez and Natalia D{\'\i}az and Kenneth M.
{Merz Jr.}",
title = "Molecular dynamics simulations of the dinuclear
zinc-$\beta$-lactamase from {Bacteroides} fragilis
complexed with imipenem",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "16",
pages = "1587--1600",
month = dec,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10157",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:41 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Oct 2002",
}
@Article{Repasky:2002:PPP,
author = "Matthew P. Repasky and Jayaraman Chandrasekhar and
William L. Jorgensen",
title = "{PDDG\slash PM3} and {PDDG\slash MNDO}: {Improved}
semiempirical methods",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "16",
pages = "1601--1622",
month = dec,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10162",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:41 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 Oct 2002",
}
@Article{Jakalian:2002:FEG,
author = "Araz Jakalian and David B. Jack and Christopher I.
Bayly",
title = "Fast, efficient generation of high-quality atomic
charges. {AM1-BCC} model: {II}. {Parameterization} and
validation",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "16",
pages = "1623--1641",
month = dec,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10128",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:41 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 Oct 2002",
}
@Article{Li:2002:MMG,
author = "Qian-Shu Li and Rui-Hua L{\"u} and Yaoming Xie and
Henry F. {Schaefer III}",
title = "Molecules for materials: {Germanium} hydride neutrals
and anions. {Molecular} structures, electron
affinities, and thermochemistry of {GeH$_n$ \slash GeH}
($n = 0$--$4$) and {Ge$_2$H$_n$ \slash Ge$_2$H} ($n =
0$--$6$)",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "16",
pages = "1642--1655",
month = dec,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10397",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:41 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 Oct 2002",
}
@Article{Kairys:2002:EDM,
author = "Visvaldas Kairys and Michael K. Gilson",
title = "Enhanced docking with the mining minima optimizer:
{Acceleration} and side-chain flexibility",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "16",
pages = "1656--1670",
month = dec,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10168",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:41 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 Oct 2002",
}
@Article{Frenking:2002:F,
author = "Gernot Frenking and William L. Jorgensen",
title = "Foreword",
journal = j-J-COMPUT-CHEM,
volume = "23",
number = "16",
pages = "vi--vii",
month = dec,
year = "2002",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1175",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:41 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 Dec 2002",
}
@Article{Harvey:2003:MNA,
author = "Stephen C. Harvey and Chunlin Wang and Stephane
Teletchea and Richard Lavery",
title = "Motifs in nucleic acids: {Molecular} mechanics
restraints for base pairing and base stacking",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "1",
pages = "1--9",
day = "15",
month = jan,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10173",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:42 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Nov 2002",
}
@Article{Smellie:2003:CAI,
author = "Andrew Smellie and Robert Stanton and Randy Henne and
Steve Teig",
title = "Conformational analysis by intersection: {CONAN}",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "1",
pages = "10--20",
day = "15",
month = jan,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10175",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:42 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Nov 2002",
}
@Article{Okur:2003:UPC,
author = "Asim Okur and Bentley Strockbine and Viktor Hornak and
Carlos Simmerling",
title = "Using {PC} clusters to evaluate the transferability of
molecular mechanics force fields for proteins",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "1",
pages = "21--31",
day = "15",
month = jan,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10184",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:42 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Nov 2002",
}
@Article{Curutchet:2003:TFC,
author = "C. Curutchet and A. Salichs and X. Barril and Modesto
Orozco and F. Javier Luque",
title = "Transferability of fragmental contributions to the
octanol\slash water partition coefficient: an
{NDDO}-based {MST} study",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "1",
pages = "32--45",
day = "15",
month = jan,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10155",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:42 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "3 Dec 2002",
}
@Article{Alagona:2003:IMS,
author = "Giuliano Alagona and Caterina Ghio and Peter A.
Kollman",
title = "The intramolecular mechanism for the second proton
transfer in triosephosphate isomerase {(TIM)}: a
{QM\slash FE} approach",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "1",
pages = "46--56",
day = "15",
month = jan,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10153",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:42 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "3 Dec 2002",
}
@Article{Sherer:2003:FAM,
author = "Edward C. Sherer and Darrin M. York and Christopher J.
Cramer",
title = "Fast approximate methods for calculating nucleic acid
base pair interaction energies",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "1",
pages = "57--67",
day = "15",
month = jan,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10150",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:42 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "3 Dec 2002",
}
@Article{Brown:2003:CWN,
author = "Scott Brown and Teresa Head-Gordon",
title = "Cool walking: a new {Markov} chain {Monte Carlo}
sampling method",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "1",
pages = "68--76",
day = "15",
month = jan,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10181",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:42 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "3 Dec 2002",
}
@Article{Barash:2003:ISL,
author = "Danny Barash and Linjing Yang and Xiaoliang Qian and
Tamar Schlick",
title = "Inherent speedup limitations in multiple time
step\slash particle mesh {Ewald} algorithms",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "1",
pages = "77--88",
day = "15",
month = jan,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10196",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:42 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 Dec 2002",
}
@Article{Seok:2003:MMO,
author = "Chaok Seok and J. B. Rosen and John D. Chodera and Ken
A. Dill",
title = "{MOPED}: {Method} for optimizing physical energy
parameters using decoys",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "1",
pages = "89--97",
day = "15",
month = jan,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10124",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:42 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 Dec 2002",
}
@Article{Ujaque:2003:CCT,
author = "Gregori Ujaque and Dean J. Tantillo and Yunfeng Hu and
K. N. Houk and Kinya Hotta and Donald Hilvert",
title = "Catalysis on the coastline: {Theozyme}, molecular
dynamics, and free energy perturbation analysis of
antibody {21D8} catalysis of the decarboxylation of
5-nitro-3-carboxybenzisoxazole",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "1",
pages = "98--110",
day = "15",
month = jan,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10151",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:42 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 Dec 2002",
}
@Article{Kirschner:2003:MMF,
author = "K. N. Kirschner and A. H. Lewin and J. P. Bowen",
title = "Molecular mechanics force-field development for amino
acid zwitterions",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "1",
pages = "111--128",
day = "15",
month = jan,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10174",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:42 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 Dec 2002",
}
@Article{Ceccarelli:2003:IFF,
author = "Matteo Ceccarelli and Piero Procacci and Massimo
Marchi",
title = "An ab initio force field for the cofactors of
bacterial photosynthesis",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "2",
pages = "129--142",
day = "30",
month = jan,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10198",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:42 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
note = "See erratum \cite{Anonymous:2006:EMC} and comments
\cite{VanMourik:2008:CAB,Csontos:2008:RCA}",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "9 Dec 2002",
}
@Article{Massi:2003:SDA,
author = "Francesca Massi and John E. Straub",
title = "Structural and dynamical analysis of the hydration of
the {Alzheimer}'s $\beta$-amyloid peptide",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "2",
pages = "143--153",
day = "30",
month = jan,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10101",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:42 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "9 Dec 2002",
}
@Article{Mitin:2003:PSI,
author = "Alexander V. Mitin and Jon Baker and Krzysztof
Wolinski and Peter Pulay",
title = "Parallel stored-integral and semidirect
{Hartree--Fock} and {DFT} methods with data
compression",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "2",
pages = "154--160",
day = "30",
month = jan,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10152",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:42 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "9 Dec 2002",
}
@Article{Hermida-Ramon:2003:IIP,
author = "Jose Manuel Hermida-Ram{\'o}n and Steve Brdarski and
Gunnar Karlstr{\"o}m and Ulf Berg",
title = "Inter- and intramolecular potential for the
{$N$}-formylglycinamide-water system. {A} comparison
between theoretical modeling and empirical force
fields",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "2",
pages = "161--176",
day = "30",
month = jan,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10159",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:42 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "9 Dec 2002",
}
@Article{Garcia-Viloca:2003:HTC,
author = "Mireia Garcia-Viloca and Crist{\'o}bal Alhambra and
Donald G. Truhlar and Jiali Gao",
title = "Hydride transfer catalyzed by xylose isomerase:
{Mechanism} and quantum effects",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "2",
pages = "177--190",
day = "30",
month = jan,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10154",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:42 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 Dec 2002",
}
@Article{Klepeis:2003:PST,
author = "J. L. Klepeis and C. A. Floudas",
title = "Prediction of $\beta$-sheet topology and disulfide
bridges in polypeptides",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "2",
pages = "191--208",
day = "30",
month = jan,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10167",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:42 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 Dec 2002",
}
@Article{Hori:2003:HQM,
author = "Takumi Hori and Hideaki Takahashi and Tomoshige
Nitta",
title = "Hybrid {QM\slash MM} molecular dynamics simulations
for an ionic {S$_N$2} reaction in the supercritical
water: {OH$^-$ + CH$_3$Cl $\rightarrow$ CH$_3$OH +
Cl$^-$}",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "2",
pages = "209--221",
day = "30",
month = jan,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10134",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:42 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 Dec 2002",
}
@Article{Petrella:2003:IMN,
author = "Robert J. Petrella and Ioan Andricioaei and Bernard R.
Brooks and Martin Karplus",
title = "An improved method for nonbonded list generation:
{Rapid} determination of near-neighbor pairs",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "2",
pages = "222--231",
day = "30",
month = jan,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10123",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:42 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 Dec 2002",
}
@Article{Gordon:2003:ERO,
author = "D. Benjamin Gordon and Geoffrey K. Hom and Stephen L.
Mayo and Niles A. Pierce",
title = "Exact rotamer optimization for protein design",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "2",
pages = "232--243",
day = "30",
month = jan,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10121",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:42 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Dec 2002",
}
@Article{Okumoto:2003:CSE,
author = "Satoshi Okumoto and Shinichi Yamabe",
title = "Computational study of epoxy-amine reactions",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "2",
pages = "244--253",
day = "30",
month = jan,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10138",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:42 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Dec 2002",
}
@Article{Katritch:2003:INM,
author = "Vsevolod Katritch and Maxim Totrov and Ruben Abagyan",
title = "{ICFF}: a new method to incorporate implicit
flexibility into an internal coordinate force field",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "2",
pages = "254--265",
day = "30",
month = jan,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10091",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:42 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Dec 2002",
}
@Article{Kaminski:2003:CIM,
author = "George A. Kaminski and Richard A. Friesner and Ruhong
Zhou",
title = "A computationally inexpensive modification of the
point dipole electrostatic polarization model for
molecular simulations",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "3",
pages = "267--276",
month = feb,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10170",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:42 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "9 Jan 2003",
}
@Article{Li:2003:CMV,
author = "Genyuan Li and Herschel Rabitz and Sheng-Wei Wang and
Panos G. Georgopoulos",
title = "Correlation method for variance reduction of {Monte
Carlo} integration in {RS-HDMR}",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "3",
pages = "277--283",
month = feb,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10172",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:42 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "9 Jan 2003",
}
@Article{Curutchet:2003:ECS,
author = "Carles Curutchet and Christopher J. Cramer and Donald
G. Truhlar and Manuel F. Ruiz-L{\'o}pez and Daniel
Rinaldi and Modesto Orozco and F. Javier Luque",
title = "Electrostatic component of solvation: {Comparison} of
{SCRF} continuum models",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "3",
pages = "284--297",
month = feb,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10143",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:42 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Jan 2003",
}
@Article{Page:2003:GES,
author = "Christopher S. Page and Massimo Olivucci",
title = "Ground and excited state {CASPT 2} geometry
optimizations of small organic molecules",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "3",
pages = "298--309",
month = feb,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10145",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:42 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Jan 2003",
}
@Article{Ikeda:2003:HHI,
author = "Kazuyoshi Ikeda and Oxana V. Galzitskaya and Haruki
Nakamura and Junichi Higo",
title = "$\beta$-Hairpins, $\alpha$-helices, and the
intermediates among the secondary structures in the
energy landscape of a peptide from a distal
$\beta$-hairpin of {SH3} domain",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "3",
pages = "310--318",
month = feb,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10160",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:42 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Jan 2003",
}
@Article{Yoshida:2003:MMM,
author = "Takashi Yoshida and Kazuhisa Sakakibara and Masatoshi
Asami and Kuo-Hsiang Chen and Jenn-Huei Lii and Norman
L. Allinger",
title = "Molecular mechanics {(MM3)} calculations on lithium
amide compounds",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "3",
pages = "319--327",
month = feb,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10161",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:42 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Jan 2003",
}
@Article{Lorenzo:2003:NIF,
author = "Alicia C. Lorenzo and Pedro G. Pascutti and Paulo M.
Bisch",
title = "Nonspecific interaction forces at water--membrane
interface by forced molecular dynamics simulations",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "3",
pages = "328--339",
month = feb,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10163",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:42 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Jan 2003",
}
@Article{Qu:2003:DFI,
author = "Zheng-Wang Qu and Hui Zhu and Xing-Kang Zhang and
Qi-Yuan Zhang",
title = "Density functional investigation on electron-transfer
catalysis of cycloreversion of cyclobutane: {Radical}
anion mechanism",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "3",
pages = "340--344",
month = feb,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10177",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:42 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Jan 2003",
}
@Article{Li:2003:ISI,
author = "Jinshan Li and Feng Zhao and Fuqian Jing",
title = "An ab initio study of intermolecular interactions of
nitromethane dimer and nitromethane trimer",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "3",
pages = "345--352",
month = feb,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10179",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:42 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Jan 2003",
}
@Article{Bordner:2003:BES,
author = "A. J. Bordner and G. A. Huber",
title = "Boundary element solution of the linear
{Poisson--Boltzmann} equation and a multipole method
for the rapid calculation of forces on macromolecules
in solution",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "3",
pages = "353--367",
month = feb,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10195",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:42 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Jan 2003",
}
@Article{Koca:2003:CNZ,
author = "Jaroslav Koca and Chang-Guo Zhan and Robert C.
Rittenhouse and Rick L. Ornstein",
title = "Coordination number of zinc ions in the
phosphotriesterase active site by molecular dynamics
and quantum mechanics",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "3",
pages = "368--378",
month = feb,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10217",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:42 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "22 Jan 2003",
}
@Article{Wang:2003:PEM,
author = "Yi-Gui Wang and Nick Henry Werstiuk",
title = "A practical and efficient method to calculate {AIM}
localization and delocalization indices at post-{HF}
levels of theory",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "3",
pages = "379--385",
month = feb,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10188",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:42 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "22 Jan 2003",
}
@Article{Tautermann:2003:EMA,
author = "Christofer S. Tautermann and Andreas F. Voegele and
Thomas Loerting and Peter Kaps and Klaus R. Liedl",
title = "Extended method for adiabatic mode reordering",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "3",
pages = "386--395",
month = feb,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10185",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:42 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "22 Jan 2003",
}
@Article{Chandra:2003:ISS,
author = "Asit K. Chandra and Tadafumi Uchimaru and Masaaki
Sugie and Akira Sekiya",
title = "Ab initio study on the structures of fluorinated
formates and hydrogen abstraction reaction with {OH}
radical",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "3",
pages = "396--407",
month = feb,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10180",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:42 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "22 Jan 2003",
}
@Article{Chipot:2003:RDC,
author = "Christophe Chipot",
title = "Rational determination of charge distributions for
free energy calculations",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "4",
pages = "409--415",
month = mar,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10207",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:43 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 Jan 2003",
}
@Article{Alkorta:2003:CED,
author = "Ibon Alkorta and Jose Elguero and Enrique Espinosa and
Ignasi Mata and Elies Molins",
title = "Comparison of electron density properties in frozen
and relaxed electronic distributions",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "4",
pages = "416--421",
month = mar,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10204",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:43 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 Jan 2003",
}
@Article{Gatti:2003:CIS,
author = "Carlo Gatti and Fausto Cargnoni and Luca Bertini",
title = "Chemical information from the source function",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "4",
pages = "422--436",
month = mar,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10205",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:43 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 Jan 2003",
}
@Article{Malcolm:2003:IAL,
author = "Nathaniel O. J. Malcolm and Paul L. A. Popelier",
title = "An improved algorithm to locate critical points in a
{$3$D} scalar field as implemented in the program
{MORPHY}",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "4",
pages = "437--442",
month = mar,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10203",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:43 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 Jan 2003",
}
@Article{Maroulis:2003:IDE,
author = "George Maroulis",
title = "Ab initio determination of the electric multipole
moments and static (hyper)polarizability of {HCCX}, {X
= F, Cl, Br, and I}",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "4",
pages = "443--452",
month = mar,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10239",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:43 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Feb 2003",
}
@Article{Matta:2003:AQT,
author = "Ch{\'e}rif F. Matta",
title = "Application of the quantum theory of atoms in
molecules to selected physico-chemical and biophysical
problems: {Focus} on correlation with experiment",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "4",
pages = "453--463",
month = mar,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10208",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:43 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 Feb 2003",
}
@Article{DeProft:2003:HPE,
author = "F. {De Proft} and R. Vivas-Reyes and A. Peeters and C.
{Van Alsenoy} and P. Geerlings",
title = "{Hirshfeld} partitioning of the electron density:
{Atomic} dipoles and their relation with functional
group properties",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "4",
pages = "463--470",
month = mar,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10241",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:43 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 Feb 2003",
}
@Article{Grimwood:2003:WFD,
author = "Daniel J. Grimwood and Ian Bytheway and Dylan
Jayatilaka",
title = "Wave functions derived from experiment. {V}.
{Investigation} of electron densities, electrostatic
potentials, and electron localization functions for
noncentrosymmetric crystals",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "4",
pages = "470--483",
month = mar,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10238",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:43 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 Feb 2003",
}
@Article{Babu:2003:IQO,
author = "K. Babu and Shridhar R. Gadre",
title = "Ab initio quality one-electron properties of large
molecules: {Development} and testing of molecular
tailoring approach",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "4",
pages = "484--495",
month = mar,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10206",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:43 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Feb 2003",
}
@Article{Chamorro:2003:EPD,
author = "E. Chamorro and P. Fuentealba and A. Savin",
title = "Electron probability distribution in {AIM} and {ELF}
basins",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "4",
pages = "496--504",
month = mar,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10242",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:43 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Feb 2003",
}
@Article{Politzer:2003:EPC,
author = "Peter Politzer and Jane S. Murray and Pat Lane",
title = "Electrostatic potentials and covalent radii",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "4",
pages = "505--511",
month = mar,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10209",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:43 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Feb 2003",
}
@Article{Whitehead:2003:TAE,
author = "C. E. Whitehead and C. M. Breneman and N. Sukumar and
M. D. Ryan",
title = "Transferable atom equivalent multicentered multipole
expansion method",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "4",
pages = "512--529",
month = mar,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10240",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:43 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Feb 2003",
}
@Article{Gadre:2003:F,
author = "Shridhar R. Gadre",
title = "Foreword",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "4",
pages = "vii--vii",
month = mar,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1176",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:43 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Feb 2003",
}
@Article{Krol:2003:CVI,
author = "Marcin Kr{\'o}l",
title = "Comparison of various implicit solvent models in
molecular dynamics simulations of immunoglobulin {G}
light chain dimer",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "5",
pages = "531--546",
day = "15",
month = apr,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10186",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:43 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 Feb 2003",
}
@Article{Facchini:2003:CRB,
author = "Paola Facchini and Felice Grandinetti",
title = "Concerning the reaction between singlet nitrenium ions
and water: a computational investigation on competitive
reaction paths",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "5",
pages = "547--564",
day = "15",
month = apr,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10182",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:43 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 Feb 2003",
}
@Article{Elstner:2003:MZB,
author = "Marcus Elstner and Qiang Cui and Petra Munih and
Efthimios Kaxiras and Thomas Frauenheim and Martin
Karplus",
title = "Modeling zinc in biomolecules with the self consistent
charge-density functional tight binding {(SCC-DFTB)}
method: {Applications} to structural and energetic
analysis",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "5",
pages = "565--581",
day = "15",
month = apr,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10201",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:43 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 Feb 2003",
}
@Article{Amisaki:2003:DHA,
author = "Takashi Amisaki and Shinjiro Toyoda and Hiroh Miyagawa
and Kunihiro Kitamura",
title = "Development of hardware accelerator for molecular
dynamics simulations: a computation board that
calculates nonbonded interactions in cooperation with
fast multipole method",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "5",
pages = "582--592",
day = "15",
month = apr,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10193",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:43 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Feb 2003",
}
@Article{Wu:2003:DLD,
author = "Jia-Yan Wu and Jing-Yao Liu and Ze-Sheng Li and Xu-Ri
Huang and Chia-Chung Sun",
title = "Dual-level direct dynamics studies for the reactions
of dimethyl ether with hydrogen atom and methyl
radical",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "5",
pages = "593--600",
day = "15",
month = apr,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10219",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:43 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Feb 2003",
}
@Article{Borosky:2003:TSC,
author = "Gabriela L. Borosky",
title = "Theoretical study concerning the reactivity of imine
derivatives of polycyclic aromatic hydrocarbons",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "5",
pages = "601--608",
day = "15",
month = apr,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10197",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:43 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Feb 2003",
}
@Article{Pitarch-Ruiz:2003:VSC,
author = "Jos{\'e} Pitarch-Ruiz and Jos{\'e}
S{\'a}nchez-Mar{\'\i}n and Daniel Maynau",
title = "Vertical spectrum of the {C$_2$H} system. {An} open
shell {(SC)$^2$--CAS--SDCI} study",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "5",
pages = "609--617",
day = "15",
month = apr,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10183",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:43 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Mar 2003",
}
@Article{Saravanan:2003:SMM,
author = "Chandra Saravanan and Yihan Shao and Roi Baer and
Philip N. Ross and Martin Head-Gordon",
title = "Sparse matrix multiplications for linear scaling
electronic structure calculations in an atom-centered
basis set using multiatom blocks",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "5",
pages = "618--622",
day = "15",
month = apr,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10224",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:43 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Mar 2003",
}
@Article{Liao:2003:PAD,
author = "Meng-Sheng Liao and Yun Lu and Steve Scheiner",
title = "Performance assessment of density-functional methods
for study of charge-transfer complexes",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "5",
pages = "623--631",
day = "15",
month = apr,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10226",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:43 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Mar 2003",
}
@Article{Vaiana:2003:MMF,
author = "Andrea C. Vaiana and Andreas Schulz and J{\"u}rgen
Wolfrum and Markus Sauer and Jeremy C. Smith",
title = "Molecular mechanics force field parameterization of
the fluorescent probe rhodamine {6G} using automated
frequency matching",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "5",
pages = "632--639",
day = "15",
month = apr,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10190",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:43 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Mar 2003",
}
@Article{Cloud:2003:SED,
author = "C. F. {Cloud III} and M. Schwartz",
title = "Systematic errors in {DFT} calculations of haloalkane
heats of formation",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "5",
pages = "640--646",
day = "15",
month = apr,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10225",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:43 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Mar 2003",
}
@Article{Li:2003:HDM,
author = "Genyuan Li and Maxim Artamonov and Herschel Rabitz and
Sheng-wei Wang and Panos G. Georgopoulos and Metin
Demiralp",
title = "High-dimensional model representations generated from
low order terms --- {lp-RS-HDMR}",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "5",
pages = "647--656",
day = "15",
month = apr,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10232",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:43 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Mar 2003",
}
@Article{Rog:2003:MPP,
author = "T. R{\'o}g and K. Murzyn and K. Hinsen and G. R.
Kneller",
title = "n {Moldyn}: a program package for a neutron scattering
oriented analysis of molecular dynamics simulations",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "5",
pages = "657--667",
day = "15",
month = apr,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10243",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:43 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Mar 2003",
}
@Article{Cossi:2003:ESE,
author = "Maurizio Cossi and Nadia Rega and Giovanni Scalmani
and Vincenzo Barone",
title = "Energies, structures, and electronic properties of
molecules in solution with the {C-PCM} solvation
model",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "6",
pages = "669--681",
day = "30",
month = apr,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10189",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:43 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 Mar 2003",
}
@Article{Bosch:2003:BPM,
author = "David Bosch and Mercedes Campillo and Leonardo Pardo",
title = "Binding of proteins to the minor groove of {DNA}:
{What} are the structural and energetic determinants
for kinking a basepair step?",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "6",
pages = "682--691",
day = "30",
month = apr,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10200",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:43 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 Mar 2003",
}
@Article{Zyubin:2003:PTD,
author = "A. S. Zyubin and A. M. Mebel",
title = "Performance of time-dependent density functional and
{Green} functions methods for calculations of
excitation energies in radicals and for {Rydberg}
electronic states",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "6",
pages = "692--700",
day = "30",
month = apr,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10220",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:43 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 Mar 2003",
}
@Article{Masgrau:2003:DRC,
author = "Laura Masgrau and {\`A}ngels Gonz{\'a}lez-Lafont and
Jos{\'e} M. Lluch",
title = "Dependence of the rate constants on the treatment of
internal rotation modes: the reaction {OH + CH$_3$SH
$\rightarrow$ CH$_3$S + H$_2$O} as an example",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "6",
pages = "701--706",
day = "30",
month = apr,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10191",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:43 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Mar 2003",
}
@Article{Lorenzo:2003:BCB,
author = "Luis Lorenzo and Ricardo A. Mosquera",
title = "A box-counting-based algorithm for computing {Shannon}
entropy in molecular dynamics simulations",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "6",
pages = "707--713",
day = "30",
month = apr,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10192",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:43 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Mar 2003",
}
@Article{Koslowski:2003:IGM,
author = "Axel Koslowski and Michael E. Beck and Walter Thiel",
title = "Implementation of a general multireference
configuration interaction procedure with analytic
gradients in a semiempirical context using the
graphical unitary group approach",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "6",
pages = "714--726",
day = "30",
month = apr,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10210",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:43 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Mar 2003",
}
@Article{Cai:2003:PPS,
author = "Yu-Dong Cai and Xiao-Jun Liu and Kuo-Chen Chou",
title = "Prediction of protein secondary structure content by
artificial neural network",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "6",
pages = "727--731",
day = "30",
month = apr,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10222",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:43 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Mar 2003",
}
@Article{Gill:2003:RQM,
author = "Peter M. W. Gill and Siu-Hung Chien",
title = "Radial quadrature for multiexponential integrands",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "6",
pages = "732--740",
day = "30",
month = apr,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10211",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:43 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Mar 2003",
}
@Article{Schulz-Gasch:2003:MIO,
author = "Tanja Schulz-Gasch and Martin Stahl",
title = "Mechanistic insights into oxidosqualene cyclizations
through homology modeling",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "6",
pages = "741--753",
day = "30",
month = apr,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10147",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:43 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Mar 2003",
}
@Article{Pernpointner:2003:PFC,
author = "Markus Pernpointner and Lucas Visscher",
title = "Parallelization of four-component calculations. {II}.
{Symmetry}-driven parallelization of the 4-{Spinor
CCSD} algorithm",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "6",
pages = "754--759",
day = "30",
month = apr,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10215",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:43 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Mar 2003",
}
@Article{Vreven:2003:GOQ,
author = "Thom Vreven and Keiji Morokuma and {\"O}d{\"o}n Farkas
and H. Bernhard Schlegel and Michael J. Frisch",
title = "Geometry optimization with {QM\slash MM}, {ONIOM}, and
other combined methods. {I}. {Microiterations} and
constraints",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "6",
pages = "760--769",
day = "30",
month = apr,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10156",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:43 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 Mar 2003",
}
@Article{Zanuy:2003:TIP,
author = "David Zanuy and Carlos Alem{\'a}n and Manuel Laso and
Sebasti{\'a}n Mu{\~n}oz-Guerra",
title = "Thermally induced phase transition in helical comblike
poly($\beta$-peptide)s: an atomistic simulation",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "6",
pages = "770--778",
day = "30",
month = apr,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10214",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:43 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 Mar 2003",
}
@Article{Pappalardo:2003:FEP,
author = "Matteo Pappalardo and Danilo Milardi and Domenico M.
Grasso and Carmelo {La Rosa}",
title = "Free energy perturbation and molecular dynamics
calculations of copper binding to azurin",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "6",
pages = "779--785",
day = "30",
month = apr,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10213",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:43 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 Mar 2003",
}
@Article{Pinsky:2003:SAE,
author = "Mark Pinsky and Dina Yogev-Einot and David Avnir",
title = "Statistical analysis of the estimation of distance
measures",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "6",
pages = "786--796",
day = "30",
month = apr,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10202",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:43 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 Mar 2003",
}
@Article{Arnaud:2003:TSI,
author = "Philippe Arnaud and Krystyna Zakrzewska and Bernard
Meunier",
title = "Theoretical study of the interaction between a
high-valent manganese porphyrin
{oxyl-(hydroxo)-Mn(IV)-TMPyP} and double-stranded
{DNA}",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "7",
pages = "797--805",
month = may,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10212",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:44 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Mar 2003",
}
@Article{Rahal-Sekkal:2003:SED,
author = "Majda Rahal-Sekkal and Nezha Sekkal and Dirk C. Kleb
and Paul Bleckmann",
title = "Structures and energies of {D}-galactose and galabiose
conformers as calculated by ab initio and semiempirical
methods",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "7",
pages = "806--818",
month = may,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10223",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:44 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Mar 2003",
}
@Article{Martinez:2003:POA,
author = "Jos{\'e} Mario Mart{\'\i}nez and Leandro
Mart{\'\i}nez",
title = "Packing optimization for automated generation of
complex system's initial configurations for molecular
dynamics and docking",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "7",
pages = "819--825",
month = may,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10216",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:44 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Mar 2003",
}
@Article{Kamiya:2003:ANM,
author = "Kenshu Kamiya and Yoko Sugawara and Hideaki Umeyama",
title = "Algorithm for normal mode analysis with general
internal coordinates",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "7",
pages = "826--841",
month = may,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10247",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:44 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Mar 2003",
}
@Article{Jiang:2003:NTI,
author = "Yu-Ren Jiang and Jing-Ya Liu and Yue-Hua Hu and
Toyohisa Fujita",
title = "Novel topological index for research on
structure-property relationships of complex organic
compounds",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "7",
pages = "842--849",
month = may,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10237",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:44 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Mar 2003",
}
@Article{Vetere:2003:CSQ,
author = "Valentina Vetere and Pascale Maldivi and Carlo Adamo",
title = "Comparative studies of quasi-relativistic density
functional methods for the description of lanthanide
and actinide complexes",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "7",
pages = "850--858",
month = may,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10228",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:44 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Mar 2003",
}
@Article{Ema:2003:PBS,
author = "I. Ema and J. M. Garc{\'\i}a de la Vega and G.
Ram{\'\i}rez and R. L{\'o}pez and J. Fern{\'a}ndez Rico
and H. Meissner and J. Paldus",
title = "Polarized basis sets of {Slater}-type orbitals: {H} to
{Ne} atoms",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "7",
pages = "859--868",
month = may,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10227",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:44 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Mar 2003",
}
@Article{Zacharias:2003:PSM,
author = "Carlos Renato Zacharias and Maur{\'\i}cio Ruv Lemes
and Arnaldo Dal Pino J{\'u}nior and David {Santo
Orcero}",
title = "Predicting structural models for silicon clusters",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "7",
pages = "869--875",
month = may,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10199",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:44 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "3 Apr 2003",
}
@Article{Bathe:2003:IMC,
author = "Mark Bathe and Gregory C. Rutledge",
title = "Inverse {Monte Carlo} procedure for conformation
determination of macromolecules",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "7",
pages = "876--890",
month = may,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10246",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:44 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "3 Apr 2003",
}
@Article{Turner:2003:SDP,
author = "Joseph V. Turner and David J. Cutler and Ian Spence
and Desmond J. Maddalena",
title = "Selective descriptor pruning for {QSAR\slash QSPR}
studies using artificial neural networks",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "7",
pages = "891--897",
month = may,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10148",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:44 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "3 Apr 2003",
}
@Article{Pinak:2003:OLB,
author = "Miroslav Pinak",
title = "8-oxoguanine lesioned {B-DNA} molecule complexed with
repair enzyme {hOGG1}: a molecular dynamics study",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "7",
pages = "898--907",
month = may,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10248",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:44 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "3 Apr 2003",
}
@Article{Freeman:2003:CSC,
author = "Fillmore Freeman and Elika Derek",
title = "A computational study of conformational
interconversions in 1,4-dithiacyclohexane
(1,4-dithiane)",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "8",
pages = "909--919",
month = jun,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10187",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:44 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 Apr 2003",
}
@Article{Shinoda:2003:RBD,
author = "Wataru Shinoda and Masuhiro Mikami",
title = "Rigid-body dynamics in the isothermal-isobaric
ensemble: a test on the accuracy and computational
efficiency",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "8",
pages = "920--930",
month = jun,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10249",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:44 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 Apr 2003",
}
@Article{Wu:2003:ISP,
author = "Yong Wu and Daiqian Xie and Ying Xue",
title = "Ab initio studies for the photodissociation mechanism
of hydroxyacetone",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "8",
pages = "931--938",
month = jun,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10264",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:44 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 Apr 2003",
}
@Article{Yamabe:2003:CSI,
author = "Shinichi Yamabe and Noriko Tsuchida",
title = "A computational study of interactions between acetic
acid and water molecules",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "8",
pages = "939--947",
month = jun,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10178",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:44 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 Apr 2003",
}
@Article{Chen:2003:SSS,
author = "Zhongfang Chen and Haijun Jiao and Gotthard Seifert
and Anselm H. C. Horn and Dengke Yu and Tim Clark and
Walter Thiel and Paul von Ragu{\'e} Schleyer",
title = "The structure and stability of {Si$_{60}$} and
{Ge$_{60}$} cages: a computational study",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "8",
pages = "948--953",
month = jun,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10266",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:44 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Apr 2003",
}
@Article{Rankin:2003:THP,
author = "Kathryn N. Rankin and Traian Sulea and Enrico O.
Purisima",
title = "On the transferability of hydration-parametrized
continuum electrostatics models to solvated binding
calculations",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "8",
pages = "954--962",
month = jun,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10261",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:44 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Apr 2003",
}
@Article{Xue:2003:TSG,
author = "Ying Xue and Chun Ho Kang and Chan Kyung Kim and
Ikchoon Lee",
title = "Theoretical studies on the gas-phase pyrolysis of
2-phenoxycarboxylic acids: an {ONIOM} approach",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "8",
pages = "963--972",
month = jun,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10265",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:44 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Apr 2003",
}
@Article{Hernandes:2003:CSL,
author = "Marcelo Zaldini Hernandes and Jo{\~a}o Bosco {P. Da
Silva} and Ricardo L. Longo",
title = "Chemometric study of liquid water simulations. {I}.
{The} parameters of the {TIP4P} model potential",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "8",
pages = "973--981",
month = jun,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10273",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:44 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Apr 2003",
}
@Article{Ruiz:2003:ACE,
author = "Eliseo Ruiz and Antonio Rodr{\'\i}guez-Fortea and Joan
Cano and Santiago Alvarez and Pere Alemany",
title = "About the calculation of exchange coupling constants
in polynuclear transition metal complexes",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "8",
pages = "982--989",
month = jun,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10257",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:44 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 Apr 2003",
}
@Article{Alfonso:2003:FNE,
author = "Dominic R. Alfonso and Kenneth D. Jordan",
title = "A flexible nudged elastic band program for
optimization of minimum energy pathways using ab initio
electronic structure methods",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "8",
pages = "990--996",
month = jun,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10233",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:44 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 Apr 2003",
}
@Article{Angyan:2003:OTO,
author = "J{\'a}nos G. {\'A}ngy{\'a}n and Christophe Chipot and
Fran{\c{c}}ois Dehez and Christof H{\"a}ttig and Georg
Jansen and Claude Millot",
title = "{OPEP}: a tool for the optimal partitioning of
electric properties",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "8",
pages = "997--1008",
month = jun,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10236",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:44 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 Apr 2003",
}
@Article{Lovallo:2003:DNP,
author = "Christopher C. Lovallo and Mariusz Klobukowski",
title = "Development of new pseudopotential methods: {Improved}
model core potentials for the first-row transition
metals",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "9",
pages = "1009--1015",
day = "15",
month = jul,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10251",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:44 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 May 2003",
}
@Article{Meagher:2003:DPP,
author = "Kristin L. Meagher and Luke T. Redman and Heather A.
Carlson",
title = "Development of polyphosphate parameters for use with
the {AMBER} force field",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "9",
pages = "1016--1025",
day = "15",
month = jul,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10262",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:44 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 May 2003",
}
@Article{Perczel:2003:PMX,
author = "Andr{\'a}s Perczel and {\"O}d{\"o}n Farkas and Imre
J{\'a}kli and Igor A. Topol and Imre G. Csizmadia",
title = "Peptide models. {XXXIII}. {Extrapolation} of low-level
{Hartree--Fock} data of peptide conformation to large
basis set {SCF}, {MP2}, {DFT}, and {CCSD(T)} results.
{The} {Ramachandran} surface of alanine dipeptide
computed at various levels of theory",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "9",
pages = "1026--1042",
day = "15",
month = jul,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10267",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:44 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 May 2003",
}
@Article{Hageman:2003:PPI,
author = "J. A. Hageman and R. Wehrens and R. {De Gelder} and L.
M. C. Buydens",
title = "Powder pattern indexing using the weighted
crosscorrelation and genetic algorithms",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "9",
pages = "1043--1051",
day = "15",
month = jul,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10253",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:44 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 May 2003",
}
@Article{Chatfield:2003:MDC,
author = "David C. Chatfield and Alberto Augsten and Cassian
D'Cunha and Sergio E. Wong",
title = "Methyl dynamics in crystalline amino acids: {MD} and
{NMR}",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "9",
pages = "1052--1058",
day = "15",
month = jul,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10263",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:44 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 May 2003",
}
@Article{Shi:2003:ESF,
author = "Shenghua Shi and Lisa Yan and Yang Yang and Jodi
Fisher-Shaulsky and Tom Thacher",
title = "An extensible and systematic force field, {ESFF}, for
molecular modeling of organic, inorganic, and
organometallic systems",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "9",
pages = "1059--1076",
day = "15",
month = jul,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10171",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:44 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 May 2003",
}
@Article{Ishida:2003:LIS,
author = "Toshimasa Ishida and George C. Schatz",
title = "A local interpolation scheme using no derivatives in
potential sampling: {Application} to {O($^1$D) + H$_2$}
system",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "9",
pages = "1077--1086",
day = "15",
month = jul,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10252",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:44 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 May 2003",
}
@Article{Glattli:2003:NAD,
author = "Alice Gl{\"a}ttli and Xavier Daura and Wilfred F. {Van
Gunsteren}",
title = "A novel approach for designing simple point charge
models for liquid water with three interaction sites",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "9",
pages = "1087--1096",
day = "15",
month = jul,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10235",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:44 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 May 2003",
}
@Article{Pogliani:2003:CGC,
author = "Lionello Pogliani",
title = "Complete graph conjecture for inner-core electrons:
{Homogeneous} index case",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "9",
pages = "1097--1109",
day = "15",
month = jul,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10277",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:44 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 May 2003",
}
@Article{Sirois:2003:DFS,
author = "S. Sirois and E. I. Proynov and J.-F. Truchon and C.
M. Tsoukas and D. R. Salahub",
title = "A density functional study of the hydrogen-bond
network within the {HIV-1} protease catalytic site
cleft",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "9",
pages = "1110--1119",
day = "15",
month = jul,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10176",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:44 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 May 2003",
}
@Article{Klein:2003:HBD,
author = "Roger A. Klein",
title = "Hydrogen bonding in diols and binary diol--water
systems investigated using {DFT} methods. {II}.
{Calculated} infrared {OH}-stretch frequencies, force
constants, and {NMR} chemical shifts correlate with
hydrogen bond geometry and electron density topology.
{A} reevaluation of geometrical criteria for hydrogen
bonding",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "9",
pages = "1120--1131",
day = "15",
month = jul,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10256",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:44 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 May 2003",
}
@Article{Anikin:2003:LBO,
author = "N. A. Anikin and V. L. Bugaenko and M. V. Frash and L.
Gorb and J. Leszczynski",
title = "Localized basis orbitals: {Minimization} of 2-electron
integrals array and orthonormality of basis set",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "9",
pages = "1132--1141",
day = "15",
month = jul,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10218",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:44 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 May 2003",
}
@Article{VanLenthe:2003:OST,
author = "E. {Van Lenthe} and E. J. Baerends",
title = "Optimized {Slater}-type basis sets for the elements
1--118",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "9",
pages = "1142--1156",
day = "15",
month = jul,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10255",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:44 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 May 2003",
}
@Article{Perczel:2003:TDD,
author = "Andr{\'a}s Perczel and Anna K. F{\"u}z{\'e}ry and
Attila G. Cs{\'a}sz{\'a}r",
title = "Toward direct determination of conformations of
protein building units from multidimensional {NMR}
experiments. {V}. {NMR} chemical shielding analysis of
{N-formyl-serinamide}, a model for polar side-chain
containing peptides",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "10",
pages = "1157--1171",
day = "30",
month = jul,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10286",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:44 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 May 2003",
}
@Article{Hnizdo:2003:STI,
author = "Vladimir Hnizdo and Adam Fedorowicz and Harshinder
Singh and Eugene Demchuk",
title = "Statistical thermodynamics of internal rotation in a
hindering potential of mean force obtained from
computer simulations",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "10",
pages = "1172--1183",
day = "30",
month = jul,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10289",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:44 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 May 2003",
}
@Article{Baker:2003:AOO,
author = "Jon Baker and Peter Pulay",
title = "Assessment of the {OLYP} and {O3LYP} density
functionals for first-row transition metals",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "10",
pages = "1184--1191",
day = "30",
month = jul,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10280",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:44 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 May 2003",
}
@Article{Iwaoka:2003:SFF,
author = "Michio Iwaoka and Shuji Tomoda",
title = "The {SAAP} force field. {A} simple approach to a new
all-atom protein force field by using single amino acid
potential {(SAAP)} functions in various solvents",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "10",
pages = "1192--1200",
day = "30",
month = jul,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10259",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:44 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 May 2003",
}
@Article{McDowell:2003:CSL,
author = "Sean A. C. McDowell",
title = "A computational study of the {LiH} dimer",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "10",
pages = "1201--1207",
day = "30",
month = jul,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10281",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:44 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "9 Jun 2003",
}
@Article{Curco:2003:EFS,
author = "David Curc{\'o} and David Zanuy and Carlos
Alem{\'a}n",
title = "{EVEBAT}: a fast strategy for the examination of the
empty space in polymer matrices",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "10",
pages = "1208--1214",
day = "30",
month = jul,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10254",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:44 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "9 Jun 2003",
}
@Article{Agrafiotis:2003:SPE,
author = "Dimitris K. Agrafiotis",
title = "Stochastic proximity embedding",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "10",
pages = "1215--1221",
day = "30",
month = jul,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10234",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:44 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "9 Jun 2003",
}
@Article{Das:2003:PHM,
author = "B. Das and H. Meirovitch and I. M. Navon",
title = "Performance of hybrid methods for large-scale
unconstrained optimization as applied to models of
proteins",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "10",
pages = "1222--1231",
day = "30",
month = jul,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10275",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:44 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "9 Jun 2003",
}
@Article{Loeffler:2003:MBE,
author = "Hannes H. Loeffler",
title = "Many-body effects on structure and dynamics of aqueous
ionic solutions",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "10",
pages = "1232--1239",
day = "30",
month = jul,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10276",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:44 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
note = "See erratum \cite{Loeffler:2003:MBEa}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "9 Jun 2003",
}
@Article{Loferer:2003:QMI,
author = "Markus J. Loferer and Hannes H. Loeffler and Klaus R.
Liedl",
title = "A {QM--MM} interface between {CHARMM} and {TURBOMOLE}:
{Implementation} and application to systems in bulk
phase and biologically active systems",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "10",
pages = "1240--1249",
day = "30",
month = jul,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10283",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:44 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "9 Jun 2003",
}
@Article{Ivanic:2003:MMG,
author = "Joseph Ivanic and Klaus Ruedenberg",
title = "A {MCSCF} method for ground and excited states based
on full optimizations of successive {Jacobi}
rotations",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "10",
pages = "1250--1262",
day = "30",
month = jul,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10291",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:44 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "9 Jun 2003",
}
@Article{Curutchet:2003:EDM,
author = "Carles Curutchet and Josep Mar{\'\i}a Bofill and
Bego{\~n}a Hern{\'a}ndez and Modesto Orozco and F.
Javier Luque",
title = "Energy decomposition in molecular complexes:
{Implications} for the treatment of polarization in
molecular simulations",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "10",
pages = "1263--1275",
day = "30",
month = jul,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10260",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:44 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "9 Jun 2003",
}
@Article{Malcolm:2003:ADI,
author = "Nathaniel O. J. Malcolm and Paul L. A. Popelier",
title = "An algorithm to delineate and integrate topological
basins in a three-dimensional quantum mechanical
density function",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "10",
pages = "1276--1282",
day = "30",
month = jul,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10250",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:44 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "9 Jun 2003",
}
@Article{Langley:2003:MMM,
author = "Charles H. Langley and Jenn-Huei Lii and Norman
Allinger",
title = "Molecular mechanics {(MM4)} calculations on carbonyl
compounds. {I--IV}.",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "10",
pages = "1283--1286",
day = "30",
month = jul,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.1177",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:44 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "9 Jun 2003",
}
@Article{Beran:2003:ICE,
author = "Kyle A. Beran",
title = "Isomers of {C$_{20}$}: an energy profile {II}",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "11",
pages = "1287--1290",
month = aug,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10292",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:45 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Jun 2003",
}
@Article{Thompson:2003:PCM,
author = "Jason D. Thompson and Christopher J. Cramer and Donald
G. Truhlar",
title = "Parameterization of charge model 3 for {AM1}, {PM3},
{BLYP}, and {B3LYP}",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "11",
pages = "1291--1304",
month = aug,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10244",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:45 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Jun 2003",
}
@Article{Darrigan:2003:IFF,
author = "Clovis Darrigan and Michel R{\'e}rat and Giuseppe
Mallia and Roberto Dovesi",
title = "Implementation of the finite field perturbation method
in the {CRYSTAL} program for calculating the dielectric
constant of periodic systems",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "11",
pages = "1305--1312",
month = aug,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10274",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:45 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Jun 2003",
}
@Article{Ahmad:2003:DTN,
author = "Shandar Ahmad and M. Michael Gromiha",
title = "Design and training of a neural network for predicting
the solvent accessibility of proteins",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "11",
pages = "1313--1320",
month = aug,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10298",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:45 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Jun 2003",
}
@Article{Peiro-Garcia:2003:TIS,
author = "Julio Peir{\'o}-Garc{\'\i}a and V{\'\i}ctor M.
Ram{\'\i}rez-Ram{\'\i}rez and Ignacio Nebot-Gil",
title = "A theoretical ab initio study on the {H$_2$NO + O$_3$}
reaction",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "11",
pages = "1321--1328",
month = aug,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10287",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:45 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Jun 2003",
}
@Article{Takahashi:2003:TSM,
author = "Osamu Takahashi and Masanori Joyabu and Masaki Mitani
and Ko Saito and Suehiro Iwata",
title = "Theoretical studies on the molecular dependence of
bond dissociation after core excitations {II}:
{CH$_3$CO(CH$_2$)$_n$CN, $n = 0$--$3$}",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "11",
pages = "1329--1335",
month = aug,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10284",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:45 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Jun 2003",
}
@Article{Upadhyay:2003:ISM,
author = "D. M. Upadhyay and P. C. Mishra",
title = "An ab initio study of microsolvation of {LiF} in
water: {Structures} and properties of {LiF--W$_n$, $n =
1$--$9$} complexes",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "11",
pages = "1336--1347",
month = aug,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10285",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:45 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Jun 2003",
}
@Article{Lee:2003:NAA,
author = "Michael S. Lee and Michael Feig and Freddie R.
{Salsbury Jr.} and Charles L. {Brooks III}",
title = "New analytic approximation to the standard molecular
volume definition and its application to generalized
{Born} calculations",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "11",
pages = "1348--1356",
month = aug,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10272",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:45 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
note = "See erratum \cite{Lee:2003:ENA}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Jun 2003",
}
@Article{Garavelli:2003:SAI,
author = "Marco Garavelli and Fabrizio Ruggeri and
Fran{\c{c}}ois Ogliaro and Michael J. Bearpark and
Fernando Bernardi and Massimo Olivucci and Michael A.
Robb",
title = "A simple approach for improving the hybrid {MMVB}
force field: {Application} to the photoisomerization of
$s$-cis butadiene",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "11",
pages = "1357--1363",
month = aug,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10278",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:45 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Jun 2003",
}
@Article{Cahill:2003:KPF,
author = "Sean Cahill and Michael Cahill and Kevin Cahill",
title = "On the kinematics of protein folding",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "11",
pages = "1364--1370",
month = aug,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10245",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:45 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Jun 2003",
}
@Article{Chong:2003:DHA,
author = "Lillian T. Chong and Pradipta Bandyopadhyay and Thomas
S. Scanlan and Irwin D. Kuntz and Peter A. Kollman",
title = "Direct hydroxide attack is a plausible mechanism for
amidase antibody {43C9}",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "12",
pages = "1371--1377",
month = sep,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10293",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:45 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 Jul 2003",
}
@Article{Hirama:2003:PMH,
author = "Mutsumi Hirama and Toshimasa Ishida and Jun-Ichi
Aihara",
title = "Possible molecular hydrogen formation mediated by the
radical cations of anthracene and pyrene",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "12",
pages = "1378--1382",
month = sep,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10290",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:45 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 Jul 2003",
}
@Article{Carlsson:2003:IPE,
author = "Peter Carlsson and Lennart Nilsson",
title = "Improved precision and efficiency of free energy
calculations for small systems using $\lambda$-scaled
atomic masses and separating conformational and
transformational sampling",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "12",
pages = "1383--1389",
month = sep,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10221",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:45 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 Jul 2003",
}
@Article{Witek:2003:MPT,
author = "Henryk A. Witek and Haruyuki Nakano and Kimihiko
Hirao",
title = "Multireference perturbation theory with optimized
partitioning. {II}. {Applications} to molecular
systems",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "12",
pages = "1390--1400",
month = sep,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10311",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:45 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "8 Jul 2003",
}
@Article{Yamanaka:2003:TSS,
author = "Masahiro Yamanaka and Akiko Inagaki and Eiichi
Nakamura",
title = "Theoretical studies on structures and reactivities of
{organocuprate(I)} and {organocopper(III)} species",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "12",
pages = "1401--1409",
month = sep,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10132",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:45 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "8 Jul 2003",
}
@Article{Nemukhin:2003:FEF,
author = "A. V. Nemukhin and B. L. Grigorenko and I. A. Topol
and S. K. Burt",
title = "Flexible effective fragment {QM\slash MM} method:
{Validation} through the challenging tests",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "12",
pages = "1410--1420",
month = sep,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10309",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:45 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "8 Jul 2003",
}
@Article{Das:2003:EEG,
author = "Abhijit K. Das and Jun-Ya Hasegawa and Tomoo Miyahara
and Masahiro Ehara and Hiroshi Nakatsuji",
title = "Electronic excitations of the green fluorescent
protein chromophore in its protonation states:
{SAC\slash SAC--CI} study",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "12",
pages = "1421--1431",
month = sep,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10308",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:45 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "9 Jul 2003",
}
@Article{Zagrovic:2003:SVD,
author = "Bojan Zagrovic and Vijay Pande",
title = "Solvent viscosity dependence of the folding rate of a
small protein: {Distributed} computing study",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "12",
pages = "1432--1436",
month = sep,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10297",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:45 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "9 Jul 2003",
}
@Article{Kobrak:2003:SSE,
author = "Mark N. Kobrak",
title = "Systematic and statistical error in histogram-based
free energy calculations",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "12",
pages = "1437--1446",
month = sep,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10313",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:45 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "9 Jul 2003",
}
@Article{Allinger:2003:AEC,
author = "Norman L. Allinger and Kuo-Hsiang Chen and Jenn-Huei
Lii and Kathleen A. Durkin",
title = "Alcohols, ethers, carbohydrates, and related
compounds. {I}. {The} {MM4} force field for simple
compounds",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "12",
pages = "1447--1472",
month = sep,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10268",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:45 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 Jul 2003",
}
@Article{Lii:2003:AECa,
author = "Jenn-Huei Lii and Kuo-Hsiang Chen and Kathleen A.
Durkin and Norman L. Allinger",
title = "Alcohols, ethers, carbohydrates, and related
compounds. {II}. {The} anomeric effect",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "12",
pages = "1473--1489",
month = sep,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10269",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:45 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 Jul 2003",
}
@Article{Lii:2003:AECb,
author = "Jenn-Huei Lii and Kuo-Hsiang Chen and T. Bruce
Grindley and Norman L. Allinger",
title = "Alcohols, ethers, carbohydrates, and related
compounds. {III}. {The} 1,2-dimethoxyethane system",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "12",
pages = "1490--1503",
month = sep,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10270",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:45 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 Jul 2003",
}
@Article{Lii:2003:AECc,
author = "Jenn-Huei Lii and Kuo-Hsiang Chen and Norman L.
Allinger",
title = "Alcohols, ethers, carbohydrates, and related
compounds. {IV}. carbohydrates",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "12",
pages = "1504--1513",
month = sep,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10271",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:45 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 Jul 2003",
}
@Article{Schlegel:2003:EPE,
author = "H. Bernhard Schlegel",
title = "Exploring potential energy surfaces for chemical
reactions: an overview of some practical methods",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "12",
pages = "1514--1527",
month = sep,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10231",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:45 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 Jul 2003",
}
@Article{Grimme:2003:ITO,
author = "Stefan Grimme",
title = "Improved third-order {M{\o}ller--Plesset} perturbation
theory",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "13",
pages = "1529--1537",
month = oct,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10320",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:45 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 Jul 2003",
}
@Article{Uchimaru:2003:IIR,
author = "Tadafumi Uchimaru and Asit K. Chandra and Seiji
Tsuzuki and Masaaki Sugie and Akira Sekiya",
title = "Ab initio investigation on the reaction path and rate
for the gas-phase reaction of {HO + H$_2$O
$\leftrightarrow$ H$_2$O + OH}",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "13",
pages = "1538--1548",
month = oct,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10327",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:45 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 Jul 2003",
}
@Article{Wu:2003:DAG,
author = "Guosheng Wu and Daniel H. Robertson and Charles L.
{Brooks III} and Michal Vieth",
title = "Detailed analysis of grid-based molecular docking: a
case study of {CDOCKER} --- a {CHARMm}-based {MD}
docking algorithm",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "13",
pages = "1549--1562",
month = oct,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10306",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:45 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 Jul 2003",
}
@Article{Hopkins:2003:MAI,
author = "Brian W. Hopkins and Gregory S. Tschumper",
title = "A multicentered approach to integrated {QM\slash QM}
calculations. {Applications} to multiply hydrogen
bonded systems",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "13",
pages = "1563--1568",
month = oct,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10319",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:45 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Aug 2003",
}
@Article{English:2003:SDP,
author = "Niall J. English and J. M. D. Macelroy",
title = "Structural and dynamical properties of methane
clathrate hydrates",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "13",
pages = "1569--1581",
month = oct,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10303",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:45 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Aug 2003",
}
@Article{Chong:2003:SGF,
author = "Delano P. Chong and Myrta Gr{\"u}ning and Evert Jan
Baerends",
title = "{STO} and {GTO} field-induced polarization functions
for {H} to {Kr}",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "13",
pages = "1582--1591",
month = oct,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10310",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:45 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Aug 2003",
}
@Article{Tsuneda:2003:RSI,
author = "Takao Tsuneda and Muneaki Kamiya and Kimihiko Hirao",
title = "Regional self-interaction correction of density
functional theory",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "13",
pages = "1592--1598",
month = oct,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10279",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:45 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Aug 2003",
}
@Article{Prabhakar:2003:CMR,
author = "Rajeev Prabhakar and Per E. M. Siegbahn",
title = "A comparison of the mechanism for the reductive
half-reaction between pea seedling and other copper
amine oxidases {(CAOs)}",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "13",
pages = "1599--1609",
month = oct,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10282",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:45 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Aug 2003",
}
@Article{Morreale:2003:CDC,
author = "Antonio Morreale and Josep Lluis Gelp{\'\i} and F.
Javier Luque and Modesto Orozco",
title = "Continuum and discrete calculation of fractional
contributions to solvation free energy",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "13",
pages = "1610--1623",
month = oct,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10323",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:45 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Aug 2003",
}
@Article{Reith:2003:DEM,
author = "Dirk Reith and Mathias P{\"u}tz and Florian
M{\"u}ller-Plathe",
title = "Deriving effective mesoscale potentials from atomistic
simulations",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "13",
pages = "1624--1636",
month = oct,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10307",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:45 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Aug 2003",
}
@Article{Taylor:2003:FFL,
author = "Richard D. Taylor and Philip J. Jewsbury and Jonathan
W. Essex",
title = "{FDS}: {Flexible} ligand and receptor docking with a
continuum solvent model and soft-core energy function",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "13",
pages = "1637--1656",
month = oct,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10295",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:45 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Aug 2003",
}
@Article{Peiro-Garcia:2003:ISM,
author = "Julio Peir{\'o}-Garc{\'\i}a and Ignacio Nebot-Gil",
title = "Ab initio study of the mechanism of the atmospheric
reaction: {NO$_2$ + O$_3$ $\rightarrow$ NO$_3$ +
O$_2$}",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "13",
pages = "1657--1663",
month = oct,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10299",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:45 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Aug 2003",
}
@Article{Dirks:2003:PFA,
author = "Robert M. Dirks and Niles A. Pierce",
title = "A partition function algorithm for nucleic acid
secondary structure including pseudoknots",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "13",
pages = "1664--1677",
month = oct,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10296",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:45 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Aug 2003",
}
@Article{Kozhin:2003:NVS,
author = "Mikhail Kozhin and Ilya Yanov and Jerzy Leszczynski",
title = "Network visualization system for computational
chemistry",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "13",
pages = "1678--1687",
month = oct,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10158",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:45 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Aug 2003",
}
@Article{Loeffler:2003:EMB,
author = "Hannes H. Loeffler and Bernd M. Rode",
title = "Erratum: {Many-body effects on structure and dynamics
of aqueous ionic solutions}",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "13",
pages = "1688--1688",
month = oct,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10362",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:45 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
note = "See \cite{Loeffler:2003:MBE}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Aug 2003",
}
@Article{Im:2003:GBM,
author = "Wonpil Im and Michael S. Lee and Charles L. {Brooks
III}",
title = "Generalized {Born} model with a simple smoothing
function",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "14",
pages = "1691--1702",
day = "15",
month = nov,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10321",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:46 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Aug 2003",
}
@Article{Darkhovskii:2003:LHS,
author = "M. B. Darkhovskii and I. V. Pletnev and A. L.
Tchougr{\'e}eff",
title = "Low- and high-spin iron {(II)} complexes studied by
effective crystal field method combined with molecular
mechanics",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "14",
pages = "1703--1719",
day = "15",
month = nov,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10300",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:46 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Aug 2003",
}
@Article{Wang:2003:CLD,
author = "Yi-Gui Wang and Cherif Matta and Nick Henry Werstiuk",
title = "Comparison of localization and delocalization indices
obtained with {Hartree--Fock} and conventional
correlated methods: {Effect} of {Coulomb} correlation",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "14",
pages = "1720--1729",
day = "15",
month = nov,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10435",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:46 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
note = "See erratum \cite{Wang:2004:ECL}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Aug 2003",
}
@Article{Oostenbrink:2003:SSP,
author = "Chris Oostenbrink and Wilfred F. {Van Gunsteren}",
title = "Single-step perturbations to calculate free energy
differences from unphysical reference states: {Limits}
on size, flexibility, and character",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "14",
pages = "1730--1739",
day = "15",
month = nov,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10304",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:46 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Aug 2003",
}
@Article{Neese:2003:IRI,
author = "Frank Neese",
title = "An improvement of the resolution of the identity
approximation for the formation of the {Coulomb}
matrix",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "14",
pages = "1740--1747",
day = "15",
month = nov,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10318",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:46 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Aug 2003",
}
@Article{Laederach:2003:SEF,
author = "Alain Laederach and Peter J. Reilly",
title = "Specific empirical free energy function for automated
docking of carbohydrates to proteins",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "14",
pages = "1748--1757",
day = "15",
month = nov,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10288",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:46 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Aug 2003",
}
@Article{Goncalves:2003:FES,
author = "Paulo F. B. Gon{\c{c}}alves and Hubert Stassen",
title = "Free energy of solvation from molecular dynamics
simulations for low dielectric solvents",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "14",
pages = "1758--1765",
day = "15",
month = nov,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10294",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:46 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Aug 2003",
}
@Article{Habershon:2003:DMP,
author = "Scott Habershon and Kenneth D. M. Harris and Roy L.
Johnston",
title = "Development of a multipopulation parallel genetic
algorithm for structure solution from powder
diffraction data",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "14",
pages = "1766--1774",
day = "15",
month = nov,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10326",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:46 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Aug 2003",
}
@Article{Rajamani:2003:IAU,
author = "Ramkumar Rajamani and Kevin J. Naidoo and Jiali Gao",
title = "Implementation of an adaptive umbrella sampling method
for the calculation of multidimensional potential of
mean force of chemical reactions in solution",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "14",
pages = "1775--1781",
day = "15",
month = nov,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10315",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:46 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Aug 2003",
}
@Article{Tomlinson:2003:DIS,
author = "Aim{\'e}e Tomlinson and David Yaron",
title = "Direct {INDO\slash SCI} method for excited state
calculations",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "14",
pages = "1782--1788",
day = "15",
month = nov,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10336",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:46 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Aug 2003",
}
@Article{Balata:2003:SEG,
author = "B{\"u}lent Balata and Viktorya Aviyente",
title = "Solvent effects on glycine. {I}. {A} supermolecule
modeling of tautomerization via intramolecular proton
transfer",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "14",
pages = "1789--1802",
day = "15",
month = nov,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10341",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:46 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
note = "See erratum \cite{Balata:2004:ESE}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Aug 2003",
}
@Article{Wladkowski:2003:HCP,
author = "Brian D. Wladkowski and Paul Ostazeski and Sarah
Chenoweth and Steven J. Broadwater and Morris Krauss",
title = "Hydrolysis of cyclic phosphates by ribonuclease {A}: a
computational study using a simplified ab initio
quantum model",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "14",
pages = "1803--1811",
day = "15",
month = nov,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10331",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:46 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Aug 2003",
}
@Article{Yang:2003:NTI,
author = "Feng Yang and Zhen-Dong Wang and Yun-Ping Huang and
Hai-Liang Zhu",
title = "Novel topological index {F} based on incidence
matrix",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "14",
pages = "1812--1820",
day = "15",
month = nov,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10338",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:46 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Aug 2003",
}
@Article{Lee:2003:ENA,
author = "Michael S. Lee and Michael Feig and Freddie R.
{Salsbury Jr.} and Charles L. {Brooks III}",
title = "Erratum: {New analytic approximation to the standard
molecular volume definition and its application to
generalized Born calculations}",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "14",
pages = "1821--1821",
day = "15",
month = nov,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10367",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:46 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
note = "See \cite{Lee:2003:NAA}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "29 Aug 2003",
}
@Article{Tatewaki:2003:GTF,
author = "Hiroshi Tatewaki and Yoshihiro Watanabe",
title = "{Gaussian}-type function set without prolapse for the
{Dirac--Fock--Roothaan} equation",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "15",
pages = "1823--1828",
day = "30",
month = nov,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10330",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:46 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "9 Sep 2003",
}
@Article{Ponec:2003:CSA,
author = "Robert Ponec and Gleb Yuzhakov and Ramon
Carb{\'o}-Dorca",
title = "Chemical structures from the analysis of
domain-averaged {Fermi} holes: {Multiple} metal metal
bonding in transition metal compounds",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "15",
pages = "1829--1838",
day = "30",
month = nov,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10322",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:46 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "9 Sep 2003",
}
@Article{Zhu:2003:TSS,
author = "Hua Zhu and Daiqian Xie and Guosen Yan",
title = "Theoretical studies for structures and energetics of
{Rg$_n$N$_2$O (Rg = He, Ne, Ar)} clusters",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "15",
pages = "1839--1845",
day = "30",
month = nov,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10347",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:46 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "9 Sep 2003",
}
@Article{Zhang:2003:MCF,
author = "D. W. Zhang and X. H. Chen and J. Z. H. Zhang",
title = "Molecular caps for full quantum mechanical computation
of peptide--water interaction energy",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "15",
pages = "1846--1852",
day = "30",
month = nov,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10346",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:46 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 Sep 2003",
}
@Article{Aquino:2003:AOS,
author = "Ad{\'e}lia J. A. Aquino and Daniel Tunega and Georg
Haberhauer and Martin H. Gerzabek and Hans Lischka",
title = "Adsorption of organic substances on broken clay
surfaces: a quantum chemical study",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "15",
pages = "1853--1863",
day = "30",
month = nov,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10342",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:46 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 Sep 2003",
}
@Article{Diaz:2003:CPP,
author = "Natalia D{\'\i}az and Dimas Su{\'a}rez and Tom{\'a}s
L. Sordo",
title = "Conformational properties of penicillins: {Quantum}
chemical calculations and molecular dynamics
simulations of benzylpenicillin",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "15",
pages = "1864--1873",
day = "30",
month = nov,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10350",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:46 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 Sep 2003",
}
@Article{Ishida:2003:MIG,
author = "Kazuhiro Ishida",
title = "Molecular integrals over the gauge-including atomic
orbitals. {II}. {The} {Breit--Pauli} interaction",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "15",
pages = "1874--1890",
day = "30",
month = nov,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc..10348",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:46 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "22 Sep 2003",
}
@Article{Ryjacek:2003:NPC,
author = "Filip Ryj{\'a}{\v{c}}ek and Tom{\'a}{\v{s}}
Kuba{\v{r}} and Pavel Hobza",
title = "New parameterization of the {Cornell et al.} empirical
force field covering amino group nonplanarity in
nucleic acid bases",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "15",
pages = "1891--1902",
day = "30",
month = nov,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10352",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:46 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "22 Sep 2003",
}
@Article{Bochicchio:2003:DAV,
author = "R. Bochicchio and L. Lain and A. Torre",
title = "Determination of atomic valence indices from
population analyses at correlated level",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "15",
pages = "1902--1909",
day = "30",
month = nov,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10368",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:46 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "22 Sep 2003",
}
@Article{Bastard:2003:DMF,
author = "Karine Bastard and Aur{\'e}lien Thureau and Richard
Lavery and Chantal Pr{\'e}vost",
title = "Docking macromolecules with flexible segments",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "15",
pages = "1910--1920",
day = "30",
month = nov,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10329",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:46 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "22 Sep 2003",
}
@Article{Horenko:2003:AIM,
author = "Illia Horenko and Martin Weiser",
title = "Adaptive integration of molecular dynamics",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "15",
pages = "1921--1929",
day = "30",
month = nov,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10335",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:46 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Sep 2003",
}
@Article{MacCallum:2003:CWC,
author = "Justin L. MacCallum and D. Peter Tieleman",
title = "Calculation of the water--cyclohexane transfer free
energies of neutral amino acid side-chain analogs using
the {OPLS} all-atom force field",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "15",
pages = "1930--1935",
day = "30",
month = nov,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10328",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:46 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Sep 2003",
}
@Article{Haberthur:2003:EEE,
author = "Urs Haberth{\"u}r and Nicolas Majeux and Philipp
Werner and Amedeo Caflisch",
title = "Efficient evaluation of the effective dielectric
function of a macromolecule in aqueous solution",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "15",
pages = "1936--1949",
day = "30",
month = nov,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10317",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:46 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Sep 2003",
}
@Article{Gautier:2003:CAS,
author = "R. Gautier and P. Tuff{\'e}ry",
title = "Critical assessment of side-chain conformational space
sampling procedures designed for quantifying the effect
of side-chain environment",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "15",
pages = "1950--1961",
day = "30",
month = nov,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10334",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:46 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Sep 2003",
}
@Article{Piquemal:2003:ILF,
author = "Jean-Philip Piquemal and Ben Williams-Hubbard and
Natalie Fey and Robert J. Deeth and Nohad Gresh and
Claude Giessner-Prettre",
title = "Inclusion of the ligand field contribution in a
polarizable molecular mechanics: {SIBFA-LF}",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "16",
pages = "1963--1970",
month = dec,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10354",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:47 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
note = "See erratum \cite{Piquemal:2004:EIL}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Sep 2003",
}
@Article{Molina:2003:IED,
author = "Pablo A. Molina and Hui Li and Jan H. Jensen",
title = "Intraprotein electrostatics derived from first
principles: {Divide}-and-conquer approaches for
{QM\slash MM} calculations",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "16",
pages = "1971--1979",
month = dec,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10333",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:47 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Sep 2003",
}
@Article{Exner:2003:IQP,
author = "Thomas E. Exner and Paul G. Mezey",
title = "Ab initio quality properties for macromolecules using
the {ADMA} approach",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "16",
pages = "1980--1986",
month = dec,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10340",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:47 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Sep 2003",
}
@Article{Chang:2003:TCA,
author = "Chia-En Chang and Michael K. Gilson",
title = "{Tork}: {Conformational} analysis method for molecules
and complexes",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "16",
pages = "1987--1998",
month = dec,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10325",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:47 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Sep 2003",
}
@Article{Duan:2003:PCF,
author = "Yong Duan and Chun Wu and Shibasish Chowdhury and
Mathew C. Lee and Guoming Xiong and Wei Zhang and Rong
Yang and Piotr Cieplak and Ray Luo and Taisung Lee and
James Caldwell and Junmei Wang and Peter Kollman",
title = "A point-charge force field for molecular mechanics
simulations of proteins based on condensed-phase
quantum mechanical calculations",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "16",
pages = "1999--2012",
month = dec,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10349",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:47 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Sep 2003",
}
@Article{Jug:2003:BEM,
author = "Karl Jug and Gerald Geudtner",
title = "Bond energies for molecules, clusters, and deposit
systems",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "16",
pages = "2013--2022",
month = dec,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10343",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:47 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Sep 2003",
}
@Article{Claes:2003:TSI,
author = "L. Claes and J.-P. Fran{\c{c}}ois and M. S. Deleuze",
title = "Theoretical study of the internal elimination
reactions of xanthate precursors",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "16",
pages = "2023--2031",
month = dec,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10358",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:47 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Sep 2003",
}
@Article{Horng:2003:CMC,
author = "Jorng-Tzong Horng and Hsien-Da Huang and Shih-Hsien
Wang and Ming-You Chen and Shir-Ly Huang and Jenn-Kang
Hwang",
title = "Computing motif correlations in proteins",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "16",
pages = "2032--2043",
month = dec,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10332",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:47 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 Sep 2003",
}
@Article{Brana:2003:TAM,
author = "Pedro Bra{\~n}a and Jos{\'e} A. Sordo",
title = "Theoretical approach to the mechanism of reactions
between halogen atoms and unsaturated hydrocarbons: the
{Cl} + propene reaction",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "16",
pages = "2044--2062",
month = dec,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10360",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:47 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 Sep 2003",
}
@Article{Zhang:2003:CIS,
author = "Qing Zhang and Daniel A. Beard and Tamar Schlick",
title = "Constructing irregular surfaces to enclose
macromolecular complexes for mesoscale modeling using
the discrete surface charge optimization {(DISCO)}
algorithm",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "16",
pages = "2063--2074",
month = dec,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10337",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:47 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 Sep 2003",
}
@Article{Valderrama:2003:EPA,
author = "E. Valderrama and R. J. Wheatley",
title = "An environmental pseudopotential approach to molecular
interactions: {Implementation} in {MOLPRO}",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "16",
pages = "2075--2082",
month = dec,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10353",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:47 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Oct 2003",
}
@Article{Yokojima:2003:DMF,
author = "Satoshi Yokojima and Guanhua Chen and Ruixue Xu and
Yijing Yan",
title = "A dynamic mean field theory for dissipative
interacting many-electron systems: {Markovian}
formalism and its implementation",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "16",
pages = "2083--2092",
month = dec,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10370",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:47 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Oct 2003",
}
@Article{DelRio:2003:RMR,
author = "Alberto {Del Rio} and Abdou Boucekkine and Jean
Meinnel",
title = "Reassessment of methyl rotation barriers and
conformations by correlated quantum chemistry methods",
journal = j-J-COMPUT-CHEM,
volume = "24",
number = "16",
pages = "2093--2100",
month = dec,
year = "2003",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10324",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:47 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Oct 2003",
}
@Article{Patel:2004:CFCa,
author = "Sandeep Patel and Charles L. {Brooks III}",
title = "{CHARMM} fluctuating charge force field for proteins:
{I} parameterization and application to bulk organic
liquid simulations",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "1",
pages = "1--16",
day = "15",
month = jan,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10355",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:47 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 Oct 2003",
}
@Article{Adcock:2004:PBR,
author = "Stewart A. Adcock",
title = "Peptide backbone reconstruction using dead-end
elimination and a knowledge-based forcefield",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "1",
pages = "16--27",
day = "15",
month = jan,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10314",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:47 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "31 Oct 2003",
}
@Article{Lu:2004:IER,
author = "Nandou Lu and David A. Kofke and Thomas B. Woolf",
title = "Improving the efficiency and reliability of free
energy perturbation calculations using overlap sampling
methods",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "1",
pages = "28--40",
day = "15",
month = jan,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10369",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:47 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "31 Oct 2003",
}
@Article{Claes:2004:TSI,
author = "Luc Claes and Jean-Pierre Fran{\c{c}}ois and Michael
S. Deleuze",
title = "Theoretical study of the internal conversion of
sulfoxide precursors of poly-isothianaphthene and
related polymers",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "1",
pages = "40--50",
day = "15",
month = jan,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10366",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:47 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "31 Oct 2003",
}
@Article{Fukaya:2004:DGC,
author = "Haruhiko Fukaya and Taizo Ono",
title = "{DFT--GIAO} calculations of {$^{19}$F NMR} chemical
shifts for perfluoro compounds",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "1",
pages = "51--60",
day = "15",
month = jan,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10339",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:47 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "3 Nov 2003",
}
@Article{McQuaid:2004:DVC,
author = "Michael J. McQuaid and Huai Sun and David Rigby",
title = "Development and validation of {COMPASS} force field
parameters for molecules with aliphatic azide chains",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "1",
pages = "61--71",
day = "15",
month = jan,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10316",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:47 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "3 Nov 2003",
}
@Article{Sheng:2004:IDD,
author = "Li Sheng and Ze-Sheng Li and Jing-Yao Liu and Jing-Fa
Xiao and Chia-Chung Sun",
title = "Ab initio direct dynamics studies on the reaction of
{H} atom with {CH$_3$CH$_2$Cl}",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "1",
pages = "72--82",
day = "15",
month = jan,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10305",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:47 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "3 Nov 2003",
}
@Article{Piacenza:2004:SQC,
author = "M. Piacenza and S. Grimme",
title = "Systematic quantum chemical study of {DNA}-base
tautomers",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "1",
pages = "83--99",
day = "15",
month = jan,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10365",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:47 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "3 Nov 2003",
}
@Article{Casadesus:2004:TES,
author = "Ricard Casades{\'u}s and Miquel Moreno and {\`a}ngels
Gonz{\'a}lez-Lafont and Jos{\'e} M. Lluch and Matthew
P. Repasky",
title = "Testing electronic structure methods for describing
intermolecular {H\dottedbond{}H} interactions in
supramolecular chemistry",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "1",
pages = "99--105",
day = "15",
month = jan,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10371",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:47 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Nov 2003",
}
@Article{Motoki:2004:NRS,
author = "Takao Motoki and Akinobu Shiga",
title = "New reaction simulator {``LUMMOX''} and its
application for prediction of catalytic activities",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "1",
pages = "106--111",
day = "15",
month = jan,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10359",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:47 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Nov 2003",
}
@Article{Preuss:2004:GES,
author = "M. Preuss and W. G. Schmidt and K. Seino and J.
Furthm{\"u}ller and F. Bechstedt",
title = "Ground- and excited-state properties of {DNA} base
molecules from plane-wave calculations using ultrasoft
pseudopotentials",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "1",
pages = "112--122",
day = "15",
month = jan,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10372",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:47 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Nov 2003",
}
@Article{Linnanto:2004:SPM,
author = "Juha Linnanto and Jouko Korppi-Tommola",
title = "Semiempirical {PM5} molecular orbital study on
chlorophylls and bacteriochlorophylls: {Comparison} of
semiempirical, ab initio, and density functional
results",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "1",
pages = "123--138",
day = "15",
month = jan,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10344",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:47 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Nov 2003",
}
@Article{Tubert-Brohman:2004:EPP,
author = "Ivan Tubert-Brohman and Cristiano Ruch Werneck
Guimar{\~a}es and Matthew P. Repasky and William L.
Jorgensen",
title = "Extension of the {PDDG\slash PM3} and {PDDG\slash
MNDO} semiempirical molecular orbital methods to the
halogens",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "1",
pages = "138--150",
day = "15",
month = jan,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10356",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:47 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Nov 2003",
}
@Article{Balata:2004:ESE,
author = "B{\"u}lent Balata and Viktorya Aviyente",
title = "Erratum: {Solvent effects on glycine. I. A
supermolecule modeling of tautomerization via
intramolecular proton transfer}",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "1",
pages = "151--151",
day = "15",
month = jan,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10401",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:47 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
note = "See \cite{Balata:2003:SEG}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 Nov 2003",
}
@Article{Editorship:2004:A,
author = "{North American Editorship}",
title = "Announcement",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "1",
pages = "i--i",
day = "15",
month = jan,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10409",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:47 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Nov 2003",
}
@Article{Girones:2004:TFE,
author = "Xavier Giron{\'e}s and Ramon Carb{\'o}-Dorca",
title = "{TGSA-Flex}: Extending the capabilities of the
{Topo-Geometrical} superposition algorithm to handle
flexible molecules",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "2",
pages = "153--159",
day = "30",
month = jan,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10258",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:47 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Nov 2003",
}
@Article{Gresh:2004:CDI,
author = "Nohad Gresh and Gen-Bin Shi",
title = "Conformation-dependent intermolecular interaction
energies of the triphosphate anion with divalent metal
cations. {Application} to the {ATP}-binding site of a
binuclear bacterial enzyme. {A} parallel quantum
chemical and polarizable molecular mechanics
investigation",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "2",
pages = "160--168",
day = "30",
month = jan,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10312",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:47 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Nov 2003",
}
@Article{Lee:2004:CSC,
author = "Ho-Jin Lee and Jong Hyun Kim and Hee Jung Jung and
Kun-Young Kim and Eun-Jung Kim and Young-Sang Choi and
Chang-Ju Yoon",
title = "Computational study of conformational preferences of
thioamide-containing azaglycine peptides",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "2",
pages = "169--178",
day = "30",
month = jan,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10364",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:47 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Nov 2003",
}
@Article{Nakata:2004:TSE,
author = "A. Nakata and T. Baba and H. Takahashi and H. Nakai",
title = "Theoretical study on the excited states of psoralen
compounds bonded to a thymine residue",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "2",
pages = "179--188",
day = "30",
month = jan,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10380",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:47 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
note = "See erratum \cite{Nakata:2004:ETS}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 Nov 2003",
}
@Article{Guerra:2004:VDD,
author = "C{\'e}lia Fonseca Guerra and Jan-Willem Handgraaf and
Evert Jan Baerends and F. Matthias Bickelhaupt",
title = "{Voronoi} deformation density {(VDD)} charges:
{Assessment} of the {Mulliken}, {Bader}, {Hirshfeld},
{Weinhold}, and {VDD} methods for charge analysis",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "2",
pages = "189--210",
day = "30",
month = jan,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10351",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:47 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 Nov 2003",
}
@Article{Hofer:2004:CDR,
author = "Thomas S. Hofer and Hung T. Tran and Christian F.
Schwenk and Bernd M. Rode",
title = "Characterization of dynamics and reactivities of
solvated ions by ab initio simulations",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "2",
pages = "211--217",
day = "30",
month = jan,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10374",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:47 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 Nov 2003",
}
@Article{Zhang:2004:DLI,
author = "Yue Zhang and Shaowen Zhang and Qian Shu Li",
title = "A dual-level ab initio and hybrid density functional
theory dynamics study on the unimolecular decomposition
reaction {C$_2$H$_5$O $\rightarrow$ CH$_2$O + CH$_3$}",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "2",
pages = "218--226",
day = "30",
month = jan,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10373",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:47 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Nov 2003",
}
@Article{Pereira:2004:TSR,
author = "Susana Pereira and Pedro Alexandrino Fernandes and
Maria Jo{\~a}o Ramos",
title = "Theoretical study of ribonucleotide reductase
mechanism-based inhibition by
2'-azido-2'-deoxyribonucleoside 5'-diphosphates",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "2",
pages = "227--237",
day = "30",
month = jan,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10375",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:47 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Nov 2003",
}
@Article{Gohlke:2004:CFE,
author = "Holger Gohlke and David A. Case",
title = "Converging free energy estimates: {MM-PB(GB)SA}
studies on the protein--protein complex {Ras--Raf}",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "2",
pages = "238--250",
day = "30",
month = jan,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10379",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:47 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Nov 2003",
}
@Article{Li:2004:DDS,
author = "Qian-Shu Li and Chao Yang Wang",
title = "Direct dynamic study on the hydrogen abstraction
reaction {CH$_3$CN + OH $\rightarrow$ CH$_2$CN +
H$_2$O}",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "2",
pages = "251--257",
day = "30",
month = jan,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10194",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:47 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Nov 2003",
}
@Article{Qu:2004:DFI,
author = "Zheng-Wang Qu and Hui Zhu and Ze-Sheng Li and
Xing-Kang Zhang and Qi-Yuan Zhang",
title = "Density functional investigation of reaction of
borohydride cation {BH} with propylene",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "2",
pages = "258--264",
day = "30",
month = jan,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10229",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:47 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 Nov 2003",
}
@Article{Feig:2004:PCG,
author = "Michael Feig and Alexey Onufriev and Michael S. Lee
and Wonpil Im and David A. Case and Charles L. {Brooks
III}",
title = "Performance comparison of generalized {Born} and
{Poisson} methods in the calculation of electrostatic
solvation energies for protein structures",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "2",
pages = "265--284",
day = "30",
month = jan,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10378",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:47 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 Nov 2003",
}
@Article{Beke:2004:FP,
author = "Tam{\'a}s Beke and Imre G. Csizmadia and Andr{\'a}s
Perczel",
title = "On the flexibility of $\beta$-peptides",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "2",
pages = "285--307",
day = "30",
month = jan,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10357",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:47 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 Nov 2003",
}
@Article{Piquemal:2004:EIL,
author = "Jean-Philip Piquemal and Ben Williams-Hubbard and
Natalie Fey and Robert J. Deeth and Nohad Gresh and
Claude Giessner-Prettre",
title = "Erratum: Inclusion of the ligand field contribution in
a polarizable molecular mechanics: {SIBFA-LF}",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "2",
pages = "308--308",
day = "30",
month = jan,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10415",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:47 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
note = "See \cite{Piquemal:2003:ILF}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 Nov 2003",
}
@Article{Wang:2004:ECL,
author = "Yi-Gui Wang and Cherif F. Matta and Nick Henry
Werstiuk",
title = "Erratum: {Comparison of localization and
delocalization indices obtained with Hartree--Fock and
conventional correlated methods: Effect of Coulomb
correlation}",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "2",
pages = "309--309",
day = "30",
month = jan,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10414",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:47 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
note = "See \cite{Wang:2003:CLD}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 Nov 2003",
}
@Article{Nakata:2004:ETS,
author = "A. Nakata and T. Baba and H. Takahashi and H. Nakai",
title = "Erratum: {Theoretical study on the excited states of
psoralen compounds bonded to a thymine residue}",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "3",
pages = "309--309",
month = feb,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20009",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:48 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
note = "See \cite{Nakata:2004:TSE}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Dec 2003",
}
@Article{Pelmenschikov:2004:CRR,
author = "Vladimir Pelmenschikov and Kyung-Bin Cho and Per E. M.
Siegbahn",
title = "{Class I} ribonucleotide reductase revisited: the
effect of removing a proton on {Glu441}",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "3",
pages = "311--321",
month = feb,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10389",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:48 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Dec 2003",
}
@Article{Chavez:2004:ICE,
author = "Jennifer I. Chavez and Maira M. Carrillo and Kyle A.
Beran",
title = "Isomers of {C$_{20}$}: an energy profile {III}",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "3",
pages = "322--327",
month = feb,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10391",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:48 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Dec 2003",
}
@Article{Harrison:2004:KSA,
author = "Robert J. Harrison",
title = "{Krylov} subspace accelerated inexact {Newton} method
for linear and nonlinear equations",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "3",
pages = "328--334",
month = feb,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10108",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:48 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Dec 2003",
}
@Article{Kolafa:2004:TRA,
author = "Ji{\v{r}}{\'\i} Kolafa",
title = "Time-reversible always stable predictor--corrector
method for molecular dynamics of polarizable
molecules",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "3",
pages = "335--342",
month = feb,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10385",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:48 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Dec 2003",
}
@Article{Bachler:2004:SCS,
author = "Vinzenz Bachler",
title = "A simple computational scheme for obtaining localized
bonding schemes and their weights from a {CASSCF} wave
function",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "3",
pages = "343--367",
month = feb,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10363",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:48 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 Dec 2003",
}
@Article{Artemyev:2004:FBS,
author = "A. N. Artemyev and E. V. Lude{\~n}a and V. V. Karasiev
and A. J. Hern{\'a}ndez",
title = "A finite {B}-spline basis set for accurate diatomic
molecule calculations",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "3",
pages = "368--374",
month = feb,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10390",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:48 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 Dec 2003",
}
@Article{Frediani:2004:NDS,
author = "Luca Frediani and Roberto Cammi and Christian S.
Pomelli and Jacopo Tomasi and Kenneth Ruud",
title = "New developments in the symmetry-adapted algorithm of
the {Polarizable Continuum Model}",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "3",
pages = "375--385",
month = feb,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10381",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:48 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 Dec 2003",
}
@Article{Infante:2004:QMS,
author = "Ivan Infante and Lucas Visscher",
title = "{QM\slash MM} study of aqueous solvation of the uranyl
fluoride {[UO$_2$F]} complex",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "3",
pages = "386--392",
month = feb,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10383",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:48 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 Dec 2003",
}
@Article{Donnini:2004:CAP,
author = "Serena Donnini and Andr{\'e} H. Juffer",
title = "Calculation of affinities of peptides for proteins",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "3",
pages = "393--411",
month = feb,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10387",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:48 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Dec 2003",
}
@Article{Cecchini:2004:ADH,
author = "Marco Cecchini and Peter Kolb and Nicolas Majeux and
Amedeo Caflisch",
title = "Automated docking of highly flexible ligands by
genetic algorithms: a critical assessment",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "3",
pages = "412--422",
month = feb,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10384",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:48 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Dec 2003",
}
@Article{Sheng:2004:TSR,
author = "Li Sheng and Ze-Sheng Li and Jing-Yao Liu and Jing-Fa
Xiao and Chia-Chung Sun",
title = "Theoretical study on the rate constants for the
{C$_2$H$_5$ + HBr $\rightarrow$ C$_2$H$_6$ + Br}
reaction",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "3",
pages = "423--428",
month = feb,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10388",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:48 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Dec 2003",
}
@Article{Crespo-Otero:2004:TMI,
author = "Rachel Crespo-Otero and Luis A. Montero and Giselle
Rosquete and J. Alexander Padr{\'o}n-Garc{\'\i}a and
Ra{\'u}l H. Gonz{\'a}lez-Jonte",
title = "Theoretical model of internal rotation in
monosubstituted derivatives of furfural",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "3",
pages = "429--438",
month = feb,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10393",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:48 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Dec 2003",
}
@Article{Fradera:2004:SOA,
author = "Xavier Fradera and Miquel Sol{\`a}",
title = "Second-order atomic {Fukui} indices from the
electron-pair density in the framework of the atoms in
molecules theory",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "3",
pages = "439--446",
month = feb,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10396",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:48 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Dec 2003",
}
@Article{Urata:2004:AII,
author = "Shingo Urata and Seiji Tsuzuki and Akira Takada and
Masuhiro Mikami and Tadafumi Uchimaru and Akira
Sekiya",
title = "Analysis of the intermolecular interactions between
{CH$_3$OCH$_3$}, {CF$_3$OCH$_3$}, {CF$_3$OCF$_3$}, and
{CH$_2$F$_2$}, {CHF$_3$}",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "3",
pages = "447--459",
month = feb,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10395",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:48 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Dec 2003",
}
@Article{Ren:2004:MGL,
author = "Yi Ren and San-Yan Chu",
title = "Modified {Gaussian-2} level investigation of the
identity ion-pair {S$_N$2} reactions of lithium halide
and methyl halide with inversion and retention
mechanisms",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "4",
pages = "461--471",
month = mar,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10394",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:48 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 Jan 2004",
}
@Article{Song:2004:PVB,
author = "Lingchun Song and Wei Wu and Qianer Zhang and Sason
Shaik",
title = "A practical valence bond method: a configuration
interaction method approach with perturbation theoretic
facility",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "4",
pages = "472--478",
month = mar,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10382",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:48 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 Jan 2004",
}
@Article{Gallicchio:2004:AAI,
author = "Emilio Gallicchio and Ronald M. Levy",
title = "{AGBNP}: an analytic implicit solvent model suitable
for molecular dynamics simulations and high-resolution
modeling",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "4",
pages = "479--499",
month = mar,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10400",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:48 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 Jan 2004",
}
@Article{Li:2004:CMTa,
author = "Xiang-Yuan Li and Ke-Xiang Fu",
title = "Continuous medium theory for nonequilibrium solvation:
{I}. {How} to correctly evaluate solvation free energy
of nonequilibrium",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "4",
pages = "500--509",
month = mar,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10377",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:48 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 Jan 2004",
}
@Article{Coutsias:2004:KVL,
author = "Evangelos A. Coutsias and Chaok Seok and Matthew P.
Jacobson and Ken A. Dill",
title = "A kinematic view of loop closure",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "4",
pages = "510--528",
month = mar,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10416",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:48 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Jan 2004",
}
@Article{Ikeguchi:2004:PRB,
author = "Mitsunori Ikeguchi",
title = "Partial rigid-body dynamics in {NPT}, {NPAT} and
{NP$\gamma$T} ensembles for proteins and membranes",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "4",
pages = "529--541",
month = mar,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10402",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:48 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Jan 2004",
}
@Article{Liddell:2004:ASS,
author = "Michael J. Liddell and Davor Margetic and Anthony S.
Mitchell and Ronald N. Warrener",
title = "An {AM1} semiempirical study of host--guest
complexation in hemicarcerand complexes",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "4",
pages = "542--557",
month = mar,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10404",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:48 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Jan 2004",
}
@Article{Wang:2004:DID,
author = "Li Wang and Jing-Yao Liu and Ze-Sheng Li and
Chia-Chung Sun",
title = "Direct ab initio dynamics studies on the
hydrogen-abstraction reactions of {OH} radicals with
{HOX (X = F, Cl, and Br)}",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "4",
pages = "558--564",
month = mar,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10403",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:48 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Jan 2004",
}
@Article{Ozkan:2004:CSP,
author = "S. Banu Ozkan and Hagai Meirovitch",
title = "Conformational search of peptides and proteins: {Monte
Carlo} minimization with an adaptive bias method
applied to the heptapeptide deltorphin",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "4",
pages = "565--572",
month = mar,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10399",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:48 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Jan 2004",
}
@Article{Corzana:2004:HSL,
author = "Francisco Corzana and Mohammed S. Motawia and
Catherine Herv{\'e} {Du Penhoat} and Serge Perez and
Sarah M. Tschampel and Robert J. Woods and S{\o}ren B.
Engelsen",
title = "A hydration study of (1$\rightarrow$4) and
(1$\rightarrow$6) linked $\alpha$-glucans by
comparative 10 ns molecular dynamics simulations and
500-{MHz NMR}",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "4",
pages = "573--586",
month = mar,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10405",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:48 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Jan 2004",
}
@Article{Neugebauer:2004:VCL,
author = "Johannes Neugebauer and Markus Reiher",
title = "Vibrational center--ligand couplings in transition
metal complexes",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "4",
pages = "587--597",
month = mar,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10376",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:48 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Jan 2004",
}
@Article{Yamabe:2004:CSR,
author = "Shinichi Yamabe and Noriko Tsuchida",
title = "A computational study of the role of hydrogen bonds in
{S$_N$1} and {E1} reactions",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "4",
pages = "598--608",
month = mar,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10412",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:48 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Jan 2004",
}
@Article{Totrov:2004:AEG,
author = "Maxim Totrov",
title = "Accurate and efficient generalized {Born} model based
on solvent accessibility: {Derivation} and application
for {Log P} octanol\slash water prediction and flexible
peptide docking",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "4",
pages = "609--619",
month = mar,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10392",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:48 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Jan 2004",
}
@Article{Saunders:2004:SSI,
author = "Martin Saunders",
title = "Stochastic search for isomers on a quantum mechanical
surface",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "5",
pages = "621--626",
day = "15",
month = apr,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10407",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:49 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Jan 2004",
}
@Article{Maurer:2004:MAA,
author = "Richard I. Maurer and Christopher A. Reynolds",
title = "A multilayered approach to approximating solute
polarization",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "5",
pages = "627--631",
day = "15",
month = apr,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10408",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:49 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Jan 2004",
}
@Article{Yuan:2004:SSV,
author = "Zheng Yuan and John S. Mattick and Rohan D. Teasdale",
title = "{SVM\TM}: Support vector machines to predict
transmembrane segments",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "5",
pages = "632--636",
day = "15",
month = apr,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10411",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:49 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Jan 2004",
}
@Article{Cullen:2004:PHF,
author = "John Cullen",
title = "Performance of the {Harris} functional for extended
basis sets at the {Hartree--Fock} and density
functional levels",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "5",
pages = "637--648",
day = "15",
month = apr,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10406",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:49 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Jan 2004",
}
@Article{Howard:2004:ICH,
author = "Si{\^a}n T. Howard and Colin D. Abernethy",
title = "Intramolecular {C {H{\ldots}C$_{carbene}$}} hydrogen
bonds and competing interactions in monoprotonated
tripodal carbenes",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "5",
pages = "649--659",
day = "15",
month = apr,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20004",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:49 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 Feb 2004",
}
@Article{Al-Matar:2004:GEM,
author = "Ali Khalaf Al-Matar and David A. Rockstraw",
title = "A generating equation for mixing rules and two new
mixing rules for interatomic potential energy
parameters",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "5",
pages = "660--668",
day = "15",
month = apr,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10418",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:49 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 Feb 2004",
}
@Article{Wang:2004:NEP,
author = "Fan Wang and Lemin Li",
title = "Numerical examination of performance of some
exchange-correlation functionals for molecules
containing heavy elements",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "5",
pages = "669--677",
day = "15",
month = apr,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10421",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:49 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 Feb 2004",
}
@Article{Patra:2004:SCF,
author = "Michael Patra and Mikko Karttunen",
title = "Systematic comparison of force fields for microscopic
simulations of {NaCl} in aqueous solutions:
{Diffusion}, free energy of hydration, and structural
properties",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "5",
pages = "678--689",
day = "15",
month = apr,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10417",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:49 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 Feb 2004",
}
@Article{Balta:2004:SEG,
author = "B{\"u}lent Balta and Viktorya Aviyente",
title = "Solvent effects on glycine {II}. {Water}-assisted
tautomerization",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "5",
pages = "690--703",
day = "15",
month = apr,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10422",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:49 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 Feb 2004",
}
@Article{Zarzycki:2004:SPA,
author = "P. Zarzycki and R. Charmas and P. Szabelski",
title = "Study of proton adsorption at heterogeneous
oxide\slash electrolyte interface. {Prediction} of the
surface potential using {Monte Carlo} simulations and
1-{pK} approach",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "5",
pages = "704--711",
day = "15",
month = apr,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10419",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:49 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 Feb 2004",
}
@Article{Eyal:2004:ISA,
author = "Eran Eyal and Rafael Najmanovich and Brendan J.
Mcconkey and Marvin Edelman and Vladimir Sobolev",
title = "Importance of solvent accessibility and contact
surfaces in modeling side-chain conformations in
proteins",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "5",
pages = "712--724",
day = "15",
month = apr,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10420",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:49 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 Feb 2004",
}
@Article{Winget:2004:EFB,
author = "Paul Winget and Timothy Clark",
title = "Enthalpies of formation from {B3LYP} calculations",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "5",
pages = "725--733",
day = "15",
month = apr,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10398",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:49 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 Feb 2004",
}
@Article{Chesnut:2004:NBS,
author = "D. B. Chesnut and L. D. Quin",
title = "Nature of bonding in the sulfuryl group",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "5",
pages = "734--738",
day = "15",
month = apr,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20003",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:49 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 Feb 2004",
}
@Article{Ishida:2004:AFA,
author = "Kazuhiro Ishida",
title = "Accurate and fast algorithm of the molecular
incomplete gamma function with a complex argument",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "5",
pages = "739--748",
day = "15",
month = apr,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20002",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:49 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 Feb 2004",
}
@Article{Stern:2004:SAI,
author = "Harry A. Stern",
title = "Simple algorithm for isothermal--isobaric molecular
dynamics",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "5",
pages = "749--761",
day = "15",
month = apr,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20001",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:49 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Feb 2004",
}
@Article{Gromiha:2004:NNB,
author = "M. Michael Gromiha and Shandar Ahmad and Makiko Suwa",
title = "Neural network-based prediction of transmembrane
$\beta$-strand segments in outer membrane proteins",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "5",
pages = "762--767",
day = "15",
month = apr,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10386",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:49 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Feb 2004",
}
@Article{Shukla:2004:TIN,
author = "M. K. Shukla and Jerzy Leszczynski",
title = "{TDDFT} investigation on nucleic acid bases:
{Comparison} with experiments and standard approach",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "5",
pages = "768--778",
day = "15",
month = apr,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20007",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:49 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Feb 2004",
}
@Article{Keil:2004:PRS,
author = "Matthias Keil and Thomas E. Exner and J{\"u}rgen
Brickmann",
title = "Pattern recognition strategies for molecular surfaces:
{III}. {Binding} site prediction with a neural
network",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "6",
pages = "779--789",
day = "30",
month = apr,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10361",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:49 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Feb 2004",
}
@Article{Curco:2004:PSM,
author = "David Curc{\'o} and Carlos Alem{\'a}n",
title = "Performance of {SuSi}: a method for generating
atomistic models of amorphous polymers based on a
random search of energy minima",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "6",
pages = "790--798",
day = "30",
month = apr,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20006",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:49 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Feb 2004",
}
@Article{Schmid:2004:CPS,
author = "Rochus Schmid",
title = "{Car--Parrinello} simulations with a real space
method",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "6",
pages = "799--812",
day = "30",
month = apr,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20008",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:49 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Feb 2004",
}
@Article{Zeng:2004:HBS,
author = "Jun Zeng and Daiqian Xie",
title = "Hydrogen bonding and solvent effects on the lowest
$^1$(n, $\pi^*$) excitations of triazines in water",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "6",
pages = "813--822",
day = "30",
month = apr,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20017",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:49 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Feb 2004",
}
@Article{Gresh:2004:IIE,
author = "Nohad Gresh and Sherif A. Kafafi and
Jean-Fran{\c{c}}ois Truchon and Dennis R. Salahub",
title = "Intramolecular interaction energies in model alanine
and glycine tetrapeptides. {Evaluation} of anisotropy,
polarization, and correlation effects. {A} parallel ab
initio {HF\slash MP2}, {DFT}, and polarizable molecular
mechanics study",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "6",
pages = "823--834",
day = "30",
month = apr,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20012",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:49 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Feb 2004",
}
@Article{Li:2004:CMTb,
author = "Xiang-Yuan Li and Ke-Xiang Fu and Quan Zhu and Min-Hua
Shan",
title = "Continuous medium theory for nonequilibrium solvation:
{II}. {Interaction} energy between solute charge and
reaction field and single-sphere model for spectral
shift",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "6",
pages = "835--842",
day = "30",
month = apr,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20015",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:49 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Feb 2004",
}
@Article{Yang:2004:DEG,
author = "Jinn-Moon Yang",
title = "Development and evaluation of a generic evolutionary
method for protein--ligand docking",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "6",
pages = "843--857",
day = "30",
month = apr,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20013",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:49 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Feb 2004",
}
@Article{Mancera:2004:LPD,
author = "Ricardo L. Mancera and Per K{\"a}llblad and Nikolay P.
Todorov",
title = "Ligand--protein docking using a quantum stochastic
tunneling optimization method",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "6",
pages = "858--864",
day = "30",
month = apr,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20022",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:49 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Mar 2004",
}
@Article{Zhang:2004:SCA,
author = "Yang Zhang and Jeffrey Skolnick",
title = "{SPICKER}: a clustering approach to identify
near-native protein folds",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "6",
pages = "865--871",
day = "30",
month = apr,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20011",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:49 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Mar 2004",
}
@Article{Fedorov:2004:NHP,
author = "Dmitri G. Fedorov and Ryan M. Olson and Kazuo Kitaura
and Mark S. Gordon and Shiro Koseki",
title = "A new hierarchical parallelization scheme:
{Generalized} distributed data interface {(GDDI)}, and
an application to the fragment molecular orbital method
{(FMO)}",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "6",
pages = "872--880",
day = "30",
month = apr,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20018",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:49 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Mar 2004",
}
@Article{Yang:2004:MWI,
author = "Feng Yang and Zhen-Dong Wang and Yun-Ping Huang",
title = "Modification of the {Wiener} index 4",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "6",
pages = "881--887",
day = "30",
month = apr,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20016",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:49 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "2 Mar 2004",
}
@Article{Pascale:2004:CVF,
author = "F. Pascale and C. M. Zicovich-Wilson and F. L{\'o}pez
Gejo and B. Civalleri and R. Orlando and R. Dovesi",
title = "The calculation of the vibrational frequencies of
crystalline compounds and its implementation in the
{CRYSTAL} code",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "6",
pages = "888--897",
day = "30",
month = apr,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20019",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:49 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "2 Mar 2004",
}
@Article{Basch:2004:RBS,
author = "Harold Basch and Mark A. Ratner",
title = "Reduced basis set for the gold atom in cluster
complexes",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "7",
pages = "899--906",
month = may,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10413",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:49 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Mar 2004",
}
@Article{Zhao:2004:ACT,
author = "Yi Zhao and Wenguo Xu and Qianshu Li and Yaoming Xie
and Henry F. {Schaefer III}",
title = "The arsenic clusters {As$_n$} ($n = 1$--$5$) and their
anions: {Structures}, thermochemistry, and electron
affinities",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "7",
pages = "907--920",
month = may,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20014",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:49 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Mar 2004",
}
@Article{Volkov:2004:CEI,
author = "Anatoliy Volkov and Philip Coppens",
title = "Calculation of electrostatic interaction energies in
molecular dimers from atomic multipole moments obtained
by different methods of electron density partitioning",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "7",
pages = "921--934",
month = may,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20023",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:49 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Mar 2004",
}
@Article{Boschitsch:2004:HBE,
author = "Alexander H. Boschitsch and Marcia O. Fenley",
title = "Hybrid boundary element and finite difference method
for solving the nonlinear {Poisson--Boltzmann}
equation",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "7",
pages = "935--955",
month = may,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20000",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:49 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "8 Mar 2004",
}
@Article{Cortes:2004:GAC,
author = "J. Cort{\'e}s and T. Sim{\'e}on and M.
Remaud-Sim{\'e}on and V. Tran",
title = "Geometric algorithms for the conformational analysis
of long protein loops",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "7",
pages = "956--967",
month = may,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20021",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:49 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 Mar 2004",
}
@Article{Han:2004:FPP,
author = "Xiaoping Han and Yue Zhang and Huibin Xu",
title = "First-principles pair potentials across the
metal--ceramic interface",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "7",
pages = "968--973",
month = may,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20024",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:49 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 Mar 2004",
}
@Article{Aschi:2004:CFE,
author = "Massimiliano Aschi and Costantino Zazza and Riccardo
Spezia and Cecilia Bossa and Alfredo {Di Nola} and
Maurizio Paci and Andrea Amadei",
title = "Conformational fluctuations and electronic properties
in myoglobin",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "7",
pages = "974--984",
month = may,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20029",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:49 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 Mar 2004",
}
@Article{Blondel:2004:EVF,
author = "Arnaud Blondel",
title = "Ensemble variance in free energy calculations by
thermodynamic integration: {Theory}, optimal
{``Alchemical''} path, and practical solutions",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "7",
pages = "985--993",
month = may,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20025",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:49 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 Mar 2004",
}
@Article{Putz:2004:AHP,
author = "Mihai V. Putz and Nino Russo and Emilia Sicilia",
title = "On the applicability of the {HSAB} principle through
the use of improved computational schemes for chemical
hardness evaluation",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "7",
pages = "994--1003",
month = may,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20027",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:49 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 Mar 2004",
}
@Article{Guvench:2004:EAA,
author = "Olgun Guvench and Charles L. {Brooks III}",
title = "Efficient approximate all-atom solvent accessible
surface area method parameterized for folded and
denatured protein conformations",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "8",
pages = "1005--1014",
month = jun,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20026",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:50 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Mar 2004",
}
@Article{Basdevant:2004:SIS,
author = "Nathalie Basdevant and Daniel Borgis and Tap
Ha-Duong",
title = "A semi-implicit solvent model for the simulation of
peptides and proteins",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "8",
pages = "1015--1029",
month = jun,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20031",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:50 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Mar 2004",
}
@Article{Chong:2004:ETS,
author = "Delano P. Chong and Erik {Van Lenthe} and Stan {Van
Gisbergen} and Evert Jan Baerends",
title = "Even-tempered {Slater}-type orbitals revisited: {From}
hydrogen to krypton",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "8",
pages = "1030--1036",
month = jun,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20030",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:50 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Mar 2004",
}
@Article{Bekker:2004:MON,
author = "Henk Bekker and Jur P. {Van Den Berg} and Tsjerk A.
Wassenaar",
title = "A method to obtain a near-minimal-volume molecular
simulation of a macromolecule, using periodic boundary
conditions and rotational constraints",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "8",
pages = "1037--1046",
month = jun,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20050",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:50 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 Mar 2004",
}
@Article{Kumar:2004:TSS,
author = "Anil Kumar and Michaela Knapp-Mohammady and P. C.
Mishra and S{\'a}ndor Suhai",
title = "A theoretical study of structures and electron
affinities of radical anions of guanine-cytosine,
adenine-thymine, and hypoxanthine-cytosine base pairs",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "8",
pages = "1047--1059",
month = jun,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20020",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:50 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "29 Mar 2004",
}
@Article{Robertazzi:2004:HBS,
author = "Arturo Robertazzi and James A. Platts",
title = "Hydrogen bonding, solvation, and hydrolysis of
cisplatin: a theoretical study",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "8",
pages = "1060--1067",
month = jun,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20038",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:50 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 Mar 2004",
}
@Article{Sayyed-Ahmad:2004:EST,
author = "Abdallah Sayyed-Ahmad and Kagan Tuncay and Peter J.
Ortoleva",
title = "Efficient solution technique for solving the
{Poisson--Boltzmann} equation",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "8",
pages = "1068--1074",
month = jun,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20039",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:50 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 Mar 2004",
}
@Article{Bieniasz:2004:IAS,
author = "Les{\l}aw K. Bieniasz",
title = "Improving the accuracy of the spatial discretization
in finite-difference electrochemical kinetic
simulations, by means of the extended {Numerov}
method",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "8",
pages = "1075--1083",
month = jun,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20037",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:50 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 Mar 2004",
}
@Article{Perczel:2004:SIC,
author = "Andr{\'a}s Perczel and P{\'e}ter Hud{\'a}ky and Anna
K. F{\"u}z{\'e}ry and Imre G. Csizmadia",
title = "Stability issues of covalently and noncovalently
bonded peptide subunits",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "8",
pages = "1084--1100",
month = jun,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20028",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:50 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "31 Mar 2004",
}
@Article{Vasilkoski:2004:DCM,
author = "Zlatko Vasilkoski and David L. Weaver",
title = "Diffusion--collision model algorithms for protein
folding kinetics",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "8",
pages = "1101--1107",
month = jun,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20032",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:50 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "31 Mar 2004",
}
@Article{Reveles:2004:GOD,
author = "J. Ulises Reveles and Andreas M. K{\"o}ster",
title = "Geometry optimization in density functional methods",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "9",
pages = "1109--1116",
day = "15",
month = jul,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20034",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:50 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "31 Mar 2004",
}
@Article{Becue:2004:EPS,
author = "A. Becue and N. Meurice and L. Leherte and D. P.
Vercauteren",
title = "Evaluation of the protein solvent-accessible surface
using reduced representations in terms of critical
points of the electron density",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "9",
pages = "1117--1126",
day = "15",
month = jul,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20033",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:50 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "31 Mar 2004",
}
@Article{Wiberg:2004:CES,
author = "Kenneth B. Wiberg and Yi-Gui Wang",
title = "Conformational energies for 2-substituted butanes",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "9",
pages = "1127--1132",
day = "15",
month = jul,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20036",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:50 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "31 Mar 2004",
}
@Article{Lei:2004:SPC,
author = "Ming Lei and Maria I. Zavodszky and Leslie A. Kuhn and
M. F. Thorpe",
title = "Sampling protein conformations and pathways",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "9",
pages = "1133--1148",
day = "15",
month = jul,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20041",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:50 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Apr 2004",
}
@Article{Li:2004:MHA,
author = "Genyuan Li and Jacqueline Schoendorf and Tak-San Ho
and Herschel Rabitz",
title = "Multicut-{HDMR} with an application to an ionospheric
model",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "9",
pages = "1149--1156",
day = "15",
month = jul,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20040",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:50 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Apr 2004",
}
@Article{Wang:2004:DTG,
author = "Junmei Wang and Romain M. Wolf and James W. Caldwell
and Peter A. Kollman and David A. Case",
title = "Development and testing of a general {AMBER} force
field",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "9",
pages = "1157--1174",
day = "15",
month = jul,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20035",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:50 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
note = "See erratum \cite{Wang:2005:JWR}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Apr 2004",
}
@Article{Umeda:2004:IPP,
author = "Hiroaki Umeda and Shiro Koseki and Umpei Nagashima",
title = "Improvement of parallelization performance of
{GAMESS}: {Global} sum and (semi-)direct integral
calculation in multireference perturbation
calculation",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "9",
pages = "1175--1183",
day = "15",
month = jul,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20042",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:50 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Apr 2004",
}
@Article{Zhang:2004:TSM,
author = "Jia-Xu Zhang and Jing-Yao Liu and Ze-Sheng Li and
Chia-Chung Sun",
title = "Theoretical study on the mechanism of the {$^1$CHCl +
NO$_2$} reactions",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "9",
pages = "1184--1190",
day = "15",
month = jul,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20043",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:50 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Apr 2004",
}
@Article{Aragon:2004:PBE,
author = "Sergio Aragon",
title = "A precise boundary element method for macromolecular
transport properties",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "9",
pages = "1191--1205",
day = "15",
month = jul,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20045",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:50 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Apr 2004",
}
@Article{Lovallo:2004:IMC,
author = "Christopher C. Lovallo and Mariusz Klobukowski",
title = "Improved model core potentials for the second- and
third-row transition metals",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "9",
pages = "1206--1213",
day = "15",
month = jul,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20044",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:50 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Apr 2004",
}
@Article{Anonymous:2004:PNSa,
author = "Anonymous",
title = "{Publisher}'s note: {Sir John A. Pople}, 1925--2004",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "9",
pages = "fmv--viii",
day = "15",
month = jul,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20049",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:50 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Apr 2004",
}
@Article{Soto-Castro:2004:MVD,
author = "Delia Soto-Castro and Patricia Guadarrama",
title = "Macrocyclic vs. dendrimeric effect. {A DFT} study",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "10",
pages = "1215--1226",
day = "30",
month = jul,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20046",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:50 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Apr 2004",
}
@Article{Galvan:2004:NML,
author = "I. Fdez. Galv{\'a}n and M. E. Mart{\'\i}n and M. A.
Aguilar",
title = "A new method to locate saddle points for reactions in
solution by using the free-energy gradient method and
the mean field approximation",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "10",
pages = "1227--1233",
day = "30",
month = jul,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20048",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:50 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Apr 2004",
}
@Article{Munoz:2004:PEB,
author = "D. Mu{\~n}oz and C. {De Graaf} and F. Illas",
title = "Putting error bars on the {Ab Initio} theoretical
estimates of the magnetic coupling constants: the
parent compounds of superconducting cuprates as a case
study",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "10",
pages = "1234--1241",
day = "30",
month = jul,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20052",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:50 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Apr 2004",
}
@Article{Almlof:2004:BAP,
author = "Martin Alml{\"o}f and Bj{\O}rn O. Brandsdal and Johan
{\AA}qvist",
title = "Binding affinity prediction with different force
fields: {Examination} of the linear interaction energy
method",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "10",
pages = "1242--1254",
day = "30",
month = jul,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20047",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:50 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Apr 2004",
}
@Article{Nair:2004:MDI,
author = "Nisanth N. Nair and Thomas Bredow and Karl Jug",
title = "Molecular dynamics implementation in {MSINDO}: {Study}
of silicon clusters",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "10",
pages = "1255--1263",
day = "30",
month = jul,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20005",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:50 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Apr 2004",
}
@Article{Fiaty:2004:ADA,
author = "K. Fiaty and C. Charcosset and B. Perrin and R.
Couturier and B. Ma{\"\i}sterrena",
title = "{ATP}-dependent active transport simulations based on
a phosphatase--channel--kinase membrane structure",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "10",
pages = "1264--1276",
day = "30",
month = jul,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20051",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:50 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Apr 2004",
}
@Article{Quapp:2004:RPP,
author = "Wolfgang Quapp",
title = "Reaction pathways and projection operators:
{Application} to string methods",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "10",
pages = "1277--1285",
day = "30",
month = jul,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20053",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:50 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Apr 2004",
}
@Article{Pereira:2004:MRR,
author = "Susana Pereira and Pedro Alexandrino Fernandes and
Maria Jo{\~a}o Ramos",
title = "Mechanism for ribonucleotide reductase inactivation by
the anticancer drug gemcitabine",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "10",
pages = "1286--1294",
day = "30",
month = jul,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20054",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:50 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Apr 2004",
}
@Article{Dirks:2004:ACN,
author = "Robert M. Dirks and Niles A. Pierce",
title = "An algorithm for computing nucleic acid base-pairing
probabilities including pseudoknots",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "10",
pages = "1295--1304",
day = "30",
month = jul,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20057",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:50 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "3 May 2004",
}
@Article{Crippen:2004:CDG,
author = "Gordon M. Crippen",
title = "Cluster distance geometry of polypeptide chains",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "10",
pages = "1305--1312",
day = "30",
month = jul,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20056",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:50 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "3 May 2004",
}
@Article{Kosinsky:2004:DFF,
author = "Yuri A. Kosinsky and Pavel E. Volynsky and Philippe
Lagant and Gerard Vergoten and Ei-Ichiro Suzuki and
Alexander S. Arseniev and Roman G. Efremov",
title = "Development of the force field parameters for
phosphoimidazole and phosphohistidine",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "11",
pages = "1313--1321",
month = aug,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20055",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:51 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 May 2004",
}
@Article{Udier-Blagovic:2004:AFE,
author = "Marina Udier-Blagovi{\'c} and Patricia Morales {De
Tirado} and Shoshannah A. Pearlman and William L.
Jorgensen",
title = "Accuracy of free energies of hydration using {CM1} and
{CM3} atomic charges",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "11",
pages = "1322--1332",
month = aug,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20059",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:51 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 May 2004",
}
@Article{Improta:2004:ARD,
author = "Roberto Improta and Vincenzo Barone",
title = "Assessing the reliability of density functional
methods in the conformational study of polypeptides:
the treatment of intraresidue nonbonding interactions",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "11",
pages = "1333--1341",
month = aug,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20062",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:51 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 May 2004",
}
@Article{Wiberg:2004:BSE,
author = "Kenneth B. Wiberg",
title = "Basis set effects on calculated geometries:
{6-311++G**} vs. {aug-cc-pVDZ}",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "11",
pages = "1342--1346",
month = aug,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20058",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:51 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 May 2004",
}
@Article{Rico:2004:EPF,
author = "J. Fern{\'a}ndez Rico and R. L{\'o}pez and I. Ema and
G. Ram{\'\i}rez",
title = "Electrostatic potentials and fields from density
expansions of deformed atoms in molecules",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "11",
pages = "1347--1354",
month = aug,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20061",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:51 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 May 2004",
}
@Article{Rico:2004:AMR,
author = "J. Fern{\'a}ndez Rico and R. L{\'o}pez and G.
Ram{\'\i}rez and I. Ema and E. V. Lude{\~n}a",
title = "Analytical method for the representation of
atoms-in-molecules densities",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "11",
pages = "1355--1363",
month = aug,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20064",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:51 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 May 2004",
}
@Article{Liao:2004:NGR,
author = "Bo Liao and Tian-Ming Wang",
title = "New {$2$D} graphical representation of {DNA}
sequences",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "11",
pages = "1364--1368",
month = aug,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20060",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:51 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 May 2004",
}
@Article{Chuev:2004:WAS,
author = "Gennady N. Chuev and Maxim V. Fedorov",
title = "Wavelet algorithm for solving integral equations of
molecular liquids. {A} test for the reference
interaction site model",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "11",
pages = "1369--1377",
month = aug,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20068",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:51 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Jun 2004",
}
@Article{El-Sherbiny:2004:ERP,
author = "Aisha El-Sherbiny and Raymond A. Poirier",
title = "An evaluation of the radial part of numerical
integration commonly used in {DFT}",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "11",
pages = "1378--1384",
month = aug,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20063",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:51 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Jun 2004",
}
@Article{Jung:2004:CMF,
author = "Dawoon Jung and Jie Floyd and Tamara M. Gund",
title = "A comparative molecular field analysis {(CoMFA)} study
using semiempirical, density functional, ab initio
methods and pharmacophore derivation using {DISCOtech}
on sigma 1 ligands",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "11",
pages = "1385--1399",
month = aug,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.10410",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:51 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Jun 2004",
}
@Article{Mackerell:2004:ETB,
author = "Alexander D. {Mackerell Jr.} and Michael Feig and
Charles L. {Brooks III}",
title = "Extending the treatment of backbone energetics in
protein force fields: {Limitations} of gas-phase
quantum mechanics in reproducing protein conformational
distributions in molecular dynamics simulations",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "11",
pages = "1400--1415",
month = aug,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20065",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:51 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "2 Jun 2004",
}
@Article{Sims:2004:COI,
author = "Peter A. Sims and Chung F. Wong and J. Andrew
McCammon",
title = "Charge optimization of the interface between protein
kinases and their ligands",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "11",
pages = "1416--1429",
month = aug,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20067",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:51 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "2 Jun 2004",
}
@Article{Xiang:2004:FQM,
author = "Yun Xiang and Da W. Zhang and John Z. H. Zhang",
title = "Fully quantum mechanical energy optimization for
protein--ligand structure",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "12",
pages = "1431--1437",
month = sep,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20069",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:51 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 Jun 2004",
}
@Article{Hill:2004:RSP,
author = "J{\"o}rg-R{\"u}diger Hill and Johann Plank",
title = "Retardation of setting of plaster of {Paris} by
organic acids: {Understanding} the mechanism through
molecular modeling",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "12",
pages = "1438--1448",
month = sep,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20070",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:51 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 Jun 2004",
}
@Article{Li:2004:IEC,
author = "Hui Li and Jan H. Jensen",
title = "Improving the efficiency and convergence of geometry
optimization with the polarizable continuum model:
{New} energy gradients and molecular surface
tessellation",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "12",
pages = "1449--1462",
month = sep,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20072",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:51 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 Jun 2004",
}
@Article{Grimme:2004:ADV,
author = "Stefan Grimme",
title = "Accurate description of {van der Waals} complexes by
density functional theory including empirical
corrections",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "12",
pages = "1463--1473",
month = sep,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20078",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:51 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 Jun 2004",
}
@Article{Heinz:2004:FPC,
author = "Tim N. Heinz and Philippe H. H{\"u}nenberger",
title = "A fast pairlist-construction algorithm for molecular
simulations under periodic boundary conditions",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "12",
pages = "1474--1486",
month = sep,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20071",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:51 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 Jun 2004",
}
@Article{Xie:2004:HBS,
author = "Daiqian Xie and Jun Zeng",
title = "Hydrogen bonding and solvatochromatic shift of the
lowest$^1$ (n, $\pi^*$) excitation of s-tetrazine in
its hydrated clusters and dilute solutions",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "12",
pages = "1487--1495",
month = sep,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20074",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:51 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 Jun 2004",
}
@Article{Hemmateenejad:2004:AIT,
author = "Bahram Hemmateenejad and Mohammad A. Safarpour and
Ramin Miri and Fariba Taghavi",
title = "Application of ab initio theory to {QSAR} study of
1,4-dihydropyridine-based calcium channel blockers
using {GA-MLR} and {PC-GA-ANN} procedures",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "12",
pages = "1495--1503",
month = sep,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20066",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:51 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Jun 2004",
}
@Article{Patel:2004:CFCb,
author = "Sandeep Patel and Alexander D. {Mackerell Jr.} and
Charles L. {Brooks III}",
title = "{CHARMM} fluctuating charge force field for proteins:
{II}. {Protein}\slash solvent properties from molecular
dynamics simulations using a nonadditive electrostatic
model",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "12",
pages = "1504--1514",
month = sep,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20077",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:51 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Jun 2004",
}
@Article{Bieniasz:2004:FOA,
author = "Les{\l}aw K. Bieniasz",
title = "A fourth-order accurate, {Numerov}-type, three-point
finite-difference discretization of electrochemical
reaction-diffusion equations on nonuniform
(exponentially expanding) spatial grids in
one-dimensional space geometry",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "12",
pages = "1515--1521",
month = sep,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20075",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:51 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Jun 2004",
}
@Article{Hudaky:2004:SMI,
author = "Ilona Hud{\'a}ky and P{\'e}ter Hud{\'a}ky and
Andr{\'a}s Perczel",
title = "Solvation model induced structural changes in
peptides. {A} quantum chemical study on {Ramachandran}
surfaces and conformers of alanine diamide using the
polarizable continuum model",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "12",
pages = "1522--1531",
month = sep,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20073",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:51 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 Jun 2004",
}
@Article{Pomelli:2004:TIG,
author = "Christian Silvio Pomelli",
title = "A tessellationless integration grid for the
polarizable continuum model reaction field",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "12",
pages = "1532--1541",
month = sep,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20076",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:51 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Jun 2004",
}
@Article{Lopez:2004:SEC,
author = "Xavier L{\'o}pez and Jorge A. Fern{\'a}ndez and
Susanna Romo and Jean Fran{\c{c}}ois Paul and Leonid
Kazansky and Josep M. Poblet",
title = "Are the solvent effects critical in the modeling of
polyoxoanions?",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "12",
pages = "1542--1549",
month = sep,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20083",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:51 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Jun 2004",
}
@Article{Jug:2004:MTC,
author = "Karl Jug and Thomas Bredow",
title = "Models for the treatment of crystalline solids and
surfaces",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "13",
pages = "1551--1567",
month = oct,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20080",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:51 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Jul 2004",
}
@Article{Merlitz:2004:FAA,
author = "H. Merlitz and T. Herges and W. Wenzel",
title = "Fluctuation analysis and accuracy of a large-scale in
silico screen",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "13",
pages = "1568--1575",
month = oct,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20081",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:51 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Jul 2004",
}
@Article{Kritayakornupong:2004:SDC,
author = "Chinapong Kritayakornupong and Kristof Plankensteiner
and Bernd M. Rode",
title = "Structure and dynamics of the {Cr(III)} ion in aqueous
solution: ab initio {QM\slash MM} molecular dynamics
simulation",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "13",
pages = "1576--1583",
month = oct,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20085",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:51 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Jul 2004",
}
@Article{Mackerell:2004:EFF,
author = "Alexander D. {Mackerell Jr.}",
title = "Empirical force fields for biological macromolecules:
{Overview} and issues",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "13",
pages = "1584--1604",
month = oct,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20082",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:51 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Jul 2004",
}
@Article{Pettersen:2004:UCV,
author = "Eric F. Pettersen and Thomas D. Goddard and Conrad C.
Huang and Gregory S. Couch and Daniel M. Greenblatt and
Elaine C. Meng and Thomas E. Ferrin",
title = "{UCSF Chimera} --- a visualization system for
exploratory research and analysis",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "13",
pages = "1605--1612",
month = oct,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20084",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:51 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Jul 2004",
}
@Article{Autenrieth:2004:CFF,
author = "Felix Autenrieth and Emad Tajkhorshid and Jerome
Baudry and Zaida Luthey-Schulten",
title = "Classical force field parameters for the heme
prosthetic group of cytochrome c",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "13",
pages = "1613--1622",
month = oct,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20079",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:51 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "2 Jul 2004",
}
@Article{Wagoner:2004:SFB,
author = "Jason Wagoner and Nathan A. Baker",
title = "Solvation forces on biomolecular structures: a
comparison of explicit solvent and {Poisson--Boltzmann}
models",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "13",
pages = "1623--1629",
month = oct,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20089",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:51 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
note = "See errata \cite{Wagoner:2004:EJW,Wagoner:2005:ESF}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "8 Jul 2004",
}
@Article{Gillilan:2004:ODP,
author = "Richard E. Gillilan and Ryan H. Lilien",
title = "Optimization and dynamics of protein--protein
complexes using {B}-splines",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "13",
pages = "1630--1646",
month = oct,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20088",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:51 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Jul 2004",
}
@Article{DelCarmenMichelini:2004:ETA,
author = "Maria {Del Carmen Michelini} and Nino Russo and
Mohammad Esma{\"\i}l Alikhani and Bernard Silvi",
title = "Energetic and topological analysis of the reaction of
{Mo} and {Mo$_2$} with {NH$_3$}, {C$_2$H$_2$}, and
{C$_2$H$_4$} molecules",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "13",
pages = "1647--1655",
month = oct,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20087",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:51 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Jul 2004",
}
@Article{Oostenbrink:2004:BFF,
author = "Chris Oostenbrink and Alessandra Villa and Alan E.
Mark and Wilfred F. {Van Gunsteren}",
title = "A biomolecular force field based on the free enthalpy
of hydration and solvation: the {GROMOS} force-field
parameter sets {53A5} and {53A6}",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "13",
pages = "1656--1676",
month = oct,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20090",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:51 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Jul 2004",
}
@Article{Brothers:2004:PCZ,
author = "Edward N. Brothers and Dimas Suarez and David W.
{Deerfield II} and Kenneth M. {Merz Jr.}",
title = "{PM3}-compatible zinc parameters optimized for
metalloenzyme active sites",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "14",
pages = "1677--1692",
day = "15",
month = nov,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20086",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:51 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 Aug 2004",
}
@Article{Shao:2004:DLS,
author = "Xueguang Shao and Longjiu Cheng and Wensheng Cai",
title = "A dynamic lattice searching method for fast
optimization of {Lennard-Jones} clusters",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "14",
pages = "1693--1698",
day = "15",
month = nov,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20096",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:51 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 Aug 2004",
}
@Article{Wang:2004:SEA,
author = "Zhi-Xiang Wang and Yong Duan",
title = "Solvation effects on alanine dipeptide: a {MP2\slash
cc-pVTZ\slash \slash MP2\slash 6-31G**} study of
{$(\Phi, \Psi)$} energy maps and conformers in the gas
phase, ether, and water",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "14",
pages = "1699--1716",
day = "15",
month = nov,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20092",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:51 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 Aug 2004",
}
@Article{Kenny:2004:CBI,
author = "Joseph P. Kenny and Steven J. Benson and Yuri Alexeev
and Jason Sarich and Curtis L. Janssen and Lois Curfman
Mcinnes and Manojkumar Krishnan and Jarek Nieplocha and
Elizabeth Jurrus and Carl Fahlstrom and Theresa L.
Windus",
title = "Component-based integration of chemistry and
optimization software",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "14",
pages = "1717--1725",
day = "15",
month = nov,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20091",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:51 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 Aug 2004",
}
@Article{Shen:2004:HPS,
author = "Qi Shen and Jian-Hui Jiang and Chen-Xu Jiao and Wei-Qi
Lin and Guo-Li Shen and Ru-Qin Yu",
title = "Hybridized particle swarm algorithm for adaptive
structure training of multilayer feed-forward neural
network: {QSAR} studies of bioactivity of organic
compounds",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "14",
pages = "1726--1735",
day = "15",
month = nov,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20094",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:51 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 Aug 2004",
}
@Article{Goncalves:2004:NAH,
author = "Cristina P. Gon{\c{c}}alves and Jos{\'e} R. Mohallem",
title = "A new algorithm to handle finite nuclear mass effects
in electronic calculations: the {ISOTOPE} program",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "14",
pages = "1736--1739",
day = "15",
month = nov,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20093",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:51 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 Aug 2004",
}
@Article{Lee:2004:IDS,
author = "Oh-Seuk Lee and Kiyull Yang and Keum Duck Kang and In
Sun Koo and Chan-Kyung Kim and Ikchoon Lee",
title = "Ab initio and {DFT} studies on hydrolyses of
phosphorus halides",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "14",
pages = "1740--1748",
day = "15",
month = nov,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20104",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:51 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 Aug 2004",
}
@Article{Ytreberg:2004:EUN,
author = "F. Marty Ytreberg and Daniel M. Zuckerman",
title = "Efficient use of nonequilibrium measurement to
estimate free energy differences for molecular
systems",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "14",
pages = "1749--1759",
day = "15",
month = nov,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20103",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:51 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 Aug 2004",
}
@Article{Michel:2004:PVG,
author = "Julien Michel and Richard D. Taylor and Jonathan W.
Essex",
title = "The parameterization and validation of generalized
{Born} models using the pairwise descreening
approximation",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "14",
pages = "1760--1770",
day = "15",
month = nov,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20105",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:51 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Aug 2004",
}
@Article{Masamura:2004:EBS,
author = "Masao Masamura",
title = "The effect of basis set superposition error on the
convergence of intermolecular interaction energies for
deprotonated complexes",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "14",
pages = "1771--1778",
day = "15",
month = nov,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20106",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:51 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Aug 2004",
}
@Article{Szabelski:2004:KEM,
author = "Pawe{\l} Szabelski and Julian Talbot",
title = "Kinetics and equilibrium of multicomponent adsorption
on chiraly templated surfaces",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "14",
pages = "1779--1786",
day = "15",
month = nov,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20107",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:51 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Aug 2004",
}
@Article{Estrada:2004:QCD,
author = "Ernesto Estrada and Eduardo J. Delgado and Joel B.
Alderete and Gonzalo A. Ja{\~n}a",
title = "Quantum-connectivity descriptors in modeling
solubility of environmentally important organic
compounds",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "14",
pages = "1787--1796",
day = "15",
month = nov,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20099",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:51 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Aug 2004",
}
@Article{Shah:2004:PRP,
author = "Premal S. Shah and Geoffrey K. Hom and Stephen L.
Mayo",
title = "Preprocessing of rotamers for protein design
calculations",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "14",
pages = "1797--1800",
day = "15",
month = nov,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20097",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:51 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Aug 2004",
}
@Article{Wagoner:2004:EJW,
author = "Jason Wagoner and Nathan A. Baker",
title = "Erratum: {Jason Wagoner and Nathan A. Baker,
``Solvation forces on biomolecular structures: A
comparison of explicit solvent and Poisson--Boltzmann
models,'' Journal of Computational Chemistry (2004)
{\bf 25}(13) 1623--1629}",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "14",
pages = "1801--1801",
day = "15",
month = nov,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20108",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:51 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
note = "See \cite{Wagoner:2004:SFB,Wagoner:2005:ESF}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Aug 2004",
}
@Article{Anonymous:2004:PNSb,
author = "Anonymous",
title = "{Publisher}'s Note: {``Software News and Updates''}
section of the {Journal of Computational Chemistry}",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "14",
pages = "i--i",
day = "15",
month = nov,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20136",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:51 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Aug 2004",
}
@Article{Wan:2004:LSM,
author = "Shunzhou Wan and Peter Coveney and Darren R. Flower",
title = "Large-scale molecular dynamics simulations of
{HLA-A*0201} complexed with a tumor-specific antigenic
peptide: {Can} the $\alpha$3 and $\beta_2 m$ domains be
neglected?",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "15",
pages = "1803--1813",
day = "30",
month = nov,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20100",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:52 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "22 Sep 2004",
}
@Article{Belmares:2004:HHS,
author = "M. Belmares and M. Blanco and W. A. {Goddard III} and
R. B. Ross and G. Caldwell and S.-H. Chou and J. Pham
and P. M. Olofson and Cristina Thomas",
title = "{Hildebrand} and {Hansen} solubility parameters from
Molecular Dynamics with applications to electronic nose
polymer sensors",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "15",
pages = "1814--1826",
day = "30",
month = nov,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20098",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:52 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "31 Aug 2004",
}
@Article{Wan:2004:QSA,
author = "Jian Wan and Li Zhang and Guangfu Yang",
title = "Quantitative structure--activity relationships for
phenyl triazolinones of protoporphyrinogen oxidase
inhibitors: a density functional theory study",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "15",
pages = "1827--1832",
day = "30",
month = nov,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20122",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:52 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 Sep 2004",
}
@Article{Yan:2004:TSS,
author = "Weizhong Yan and Ying Xue and Hua Zhu and Jun Zeng and
Daiqian Xie",
title = "A theoretical study of solvent effects on tautomerism
and electronic absorption spectra of
3-hydroxy-2-mercaptopyridine and
2,3-dihydroxypyridine",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "15",
pages = "1833--1839",
day = "30",
month = nov,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20123",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:52 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 Sep 2004",
}
@Article{Deeth:2004:PND,
author = "Robert J. Deeth and Natalie Fey",
title = "The performance of nonhybrid density functionals for
calculating the structures and spin states of {Fe(II)}
and {Fe(III)} complexes",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "15",
pages = "1840--1848",
day = "30",
month = nov,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20101",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:52 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "9 Sep 2004",
}
@Article{Coutsias:2004:UQC,
author = "Evangelos A. Coutsias and Chaok Seok and Ken A. Dill",
title = "Using quaternions to calculate {RMSD}",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "15",
pages = "1849--1857",
day = "30",
month = nov,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20110",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:52 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
note = "See comment \cite{Kneller:2005:CUQ} and reply
\cite{Coutsias:2005:RSL}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 Sep 2004",
}
@Article{Witek:2004:SSV,
author = "Henryk A. Witek and Keiji Morokuma",
title = "Systematic study of vibrational frequencies calculated
with the self-consistent charge density functional
tight-binding method",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "15",
pages = "1858--1864",
day = "30",
month = nov,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20112",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:52 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 Sep 2004",
}
@Article{Kuhn:2004:PPS,
author = "Bernd Kuhn and Peter A. Kollman and Martin Stahl",
title = "Prediction of {pK$_a$} shifts in proteins using a
combination of molecular mechanical and continuum
solvent calculations",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "15",
pages = "1865--1872",
day = "30",
month = nov,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20111",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:52 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 Sep 2004",
}
@Article{Zicovich-Wilson:2004:CVF,
author = "C. M. Zicovich-Wilson and F. Pascale and C. Roetti and
V. R. Saunders and R. Orlando and R. Dovesi",
title = "Calculation of the vibration frequencies of
$\alpha$-quartz: the effect of {Hamiltonian} and basis
set",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "15",
pages = "1873--1881",
day = "30",
month = nov,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20120",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:52 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Sep 2004",
}
@Article{Kawamura:2004:HAC,
author = "Yoshiumi Kawamura and Hiromi Nakai",
title = "A hybrid approach combining energy density analysis
with the interaction energy decomposition method",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "15",
pages = "1882--1887",
day = "30",
month = nov,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20117",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:52 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Sep 2004",
}
@Article{Zhang:2004:TSR,
author = "Jia-Xu Zhang and Jing-Yao Liu and Ze-Sheng Li and
Chia-Chung Sun",
title = "Theoretical study on reaction mechanism of the
fluoromethylene radical with nitrogen dioxide",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "15",
pages = "1888--1894",
day = "30",
month = nov,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20121",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:52 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Sep 2004",
}
@Article{Martineau:2004:BFD,
author = "Eric Martineau and Pierre-Jean L'Heureux and John R.
Gunn",
title = "Biased fragment distribution in {MC} simulation of
protein folding",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "15",
pages = "1895--1903",
day = "30",
month = nov,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20109",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:52 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 Aug 2004",
}
@Article{Haiduke:2004:PVG,
author = "Roberto L. A. Haiduke and Luiz G. M. {De Macedo} and
Rugles C. Barbosa and Alb{\'e}rico B. F. {Da Silva}",
title = "A polynomial version of the generator coordinate
{Dirac--Fock} method",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "15",
pages = "1904--1909",
day = "30",
month = nov,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20115",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:52 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Sep 2004",
}
@Article{Ohta:2004:IBC,
author = "Yasuhito Ohta and Koji Ohta",
title = "Interconversion behavior of the {C H} bond in the {CH}
radical cation: ab initio molecular dynamics study",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "15",
pages = "1910--1919",
day = "30",
month = nov,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20134",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:52 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Sep 2004",
}
@Article{Soler:2004:FTA,
author = "Philippe Soler and Franck Fuster and Hilaire
Chevreau",
title = "Fast topological analysis of {$2$D} and {$3$D} grids
of data: {Application} to the atoms in molecule {(AIM)}
and the electron localization function {(ELF)}",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "15",
pages = "1920--1925",
day = "30",
month = nov,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20102",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:52 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Sep 2004",
}
@Article{Netzloff:2004:FFD,
author = "Heather M. Netzloff and Mark S. Gordon",
title = "Fast fragments: the development of a parallel
effective fragment potential method",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "15",
pages = "1926--1936",
day = "30",
month = nov,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20135",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:52 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Sep 2004",
}
@Article{Corcho:2004:CAC,
author = "Francesc J. Corcho and Josep Canto and Juan J. Perez",
title = "Comparative analysis of the conformational profile of
substance {P} using simulated annealing and molecular
dynamics",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "16",
pages = "1937--1952",
month = dec,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20114",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:52 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "29 Sep 2004",
}
@Article{Hayes:2004:FFD,
author = "Joseph M. Hayes and James C. Greer and David A.
Morton-Blake",
title = "A force-field description of short-range repulsions
for high density alkane molecular dynamics
simulations",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "16",
pages = "1953--1966",
month = dec,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20116",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:52 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 Oct 2004",
}
@Article{Lee:2004:EHE,
author = "Michael S. Lee and Freddie R. {Salsbury Jr.} and Mark
A. Olson",
title = "An efficient hybrid explicit\slash implicit solvent
method for biomolecular simulations",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "16",
pages = "1967--1978",
month = dec,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20119",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:52 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 Oct 2004",
}
@Article{Exner:2004:EFM,
author = "Otto Exner and Stanislav B{\"o}hm",
title = "Enthalpies of formation of monoderivatives of
hydrocarbons: {Interaction} of polar groups with an
alkyl group",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "16",
pages = "1979--1986",
month = dec,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20124",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:52 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 Oct 2004",
}
@Article{Rico:2004:EAC,
author = "J. Fern{\'a}ndez Rico and R. L{\'o}pez and I. Ema and
G. Ram{\'\i}rez",
title = "Efficiency of the algorithms for the calculation of
{Slater} molecular integrals in polyatomic molecules",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "16",
pages = "1987--1994",
month = dec,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20131",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:52 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 Oct 2004",
}
@Article{Tatsumi:2004:HMM,
author = "Rie Tatsumi and Yoshifumi Fukunishi and Haruki
Nakamura",
title = "A hybrid method of molecular dynamics and harmonic
dynamics for docking of flexible ligand to flexible
receptor",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "16",
pages = "1995--2005",
month = dec,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20133",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:52 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 Oct 2004",
}
@Article{Vadali:2004:SFG,
author = "Ramkumar V. Vadali and Yan Shi and Sameer Kumar and
Laxmikant V. Kale and Mark E. Tuckerman and Glenn J.
Martyna",
title = "Scalable fine-grained parallelization of
plane-wave--based ab initio molecular dynamics for
large supercomputers",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "16",
pages = "2006--2022",
month = dec,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20113",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:52 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 Oct 2004",
}
@Article{Gao:2004:TSS,
author = "Xingfa Gao and Hui Yuan and Zhenling Chen and Yuliang
Zhao",
title = "Theoretical studies of structures and stabilities of a
new odd-numbered fullerene dimer: {C$_{141}$}",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "16",
pages = "2023--2030",
month = dec,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20128",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:52 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 Oct 2004",
}
@Article{Cerqueira:2004:RAE,
author = "Nuno M. F. S. A. Cerqueira and Pedro Alexandrino
Fernandes and Leif A. Eriksson and Maria Jo{\~a}o
Ramos",
title = "Ribonucleotide activation by enzyme ribonucleotide
reductase: {Understanding} the role of the enzyme",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "16",
pages = "2031--2037",
month = dec,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20127",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:52 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Oct 2004",
}
@Article{Mongan:2004:CPM,
author = "John Mongan and David A. Case and J. Andrew McCammon",
title = "Constant {pH} molecular dynamics in generalized {Born}
implicit solvent",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "16",
pages = "2038--2048",
month = dec,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20139",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:52 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Oct 2004",
}
@Article{Prabhu:2004:ITS,
author = "Ninad V. Prabhu and Peijuan Zhu and Kim A. Sharp",
title = "Implementation and testing of stable, fast implicit
solvation in molecular dynamics using the
smooth-permittivity finite difference
{Poisson--Boltzmann} method",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "16",
pages = "2049--2064",
month = dec,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20138",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:52 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Oct 2004",
}
@Article{vanDroogenbroeck:2004:SMI,
author = "Joris van Droogenbroeck and Ben Swerts and Lothar
Sch{\"a}fer and Christian van Alsenoy",
title = "Solids modeled by ab initio crystal field methods,
part 22: the {Fock} matrix transformed supermolecule
model and the structure determination of {D}-erythronic
acid-3,4-carbonate",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "16",
pages = "2065--2072",
month = dec,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20132",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:52 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Oct 2004",
}
@Article{Kim:2004:PPP,
author = "Chan Kyung Kim and Kyung A. Lee and Kwan Hoon Hyun and
Heung Jin Park and In Young Kwack and Chang Kon Kim and
Hai Whang Lee and Bon-Su Lee",
title = "Prediction of physicochemical properties of organic
molecules using {van der Waals} surface electrostatic
potentials",
journal = j-J-COMPUT-CHEM,
volume = "25",
number = "16",
pages = "2073--2079",
month = dec,
year = "2004",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20129",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:52 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Oct 2004",
}
@Article{Fukuzawa:2005:IQM,
author = "Kaori Fukuzawa and Kazuo Kitaura and Masami Uebayasi
and Kotoko Nakata and Tsuguchika Kaminuma and Tatsuya
Nakano",
title = "Ab initio quantum mechanical study of the binding
energies of human estrogen receptor $\alpha$ with its
ligands: an application of fragment molecular orbital
method",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "1",
pages = "1--10",
day = "15",
month = jan,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20130",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:53 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Nov 2004",
}
@Article{Kontoyianni:2005:ELR,
author = "Maria Kontoyianni and Glenn S. Sokol and Laura M.
Mcclellan",
title = "Evaluation of library ranking efficacy in virtual
screening",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "1",
pages = "11--22",
day = "15",
month = jan,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20141",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:53 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "3 Nov 2004",
}
@Article{Dixon:2005:QUS,
author = "Steve Dixon and Kenneth M. {Merz Jr.} and Giorgio
Lauri and James C. Ianni",
title = "{QMQSAR}: {Utilization} of a semiempirical probe
potential in a field-based {QSAR} method",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "1",
pages = "23--34",
day = "15",
month = jan,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20142",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:53 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "3 Nov 2004",
}
@Article{Yang:2005:MAO,
author = "Zhong-Zhi Yang and Li-Dong Gong and Dong-Xia Zhao and
Ming-Bo Zhang",
title = "Method and algorithm of obtaining the molecular
intrinsic characteristic contours {(MICCs)} of organic
molecules",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "1",
pages = "35--47",
day = "15",
month = jan,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20140",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:53 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "3 Nov 2004",
}
@Article{Cho:2005:MDH,
author = "Art E. Cho and John A. Wendel and Nagarajan Vaidehi
and Peter M. Kekenes-Huskey and Wely B. Floriano and
Prabal K. Maiti and William A. {Goddard III}",
title = "The {MPSim--Dock} hierarchical docking algorithm:
{Application} to the eight trypsin inhibitor
cocrystals",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "1",
pages = "48--71",
day = "15",
month = jan,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20118",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:53 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Nov 2004",
}
@Article{Khan:2005:SPM,
author = "Malek O. Khan and Gareth Kennedy and Derek Y. C.
Chan",
title = "A scalable parallel {Monte Carlo} method for free
energy simulations of molecular systems",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "1",
pages = "72--77",
day = "15",
month = jan,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20143",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:53 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Nov 2004",
}
@Article{Lee:2005:EMD,
author = "Kyoungrim Lee and Cezary Czaplewski and Seung-Yeon Kim
and Jooyoung Lee",
title = "An efficient molecular docking using conformational
space annealing",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "1",
pages = "78--87",
day = "15",
month = jan,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20147",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:53 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 Nov 2004",
}
@Article{Suo:2005:PMB,
author = "Bing Suo and Gaohong Zhai and Yubin Wang and Zhenyi
Wen and Xiangqian Hu and Lemin Li",
title = "Parallelization of {MRCI} based on hole-particle
symmetry",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "1",
pages = "88--96",
day = "15",
month = jan,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20148",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:53 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 Nov 2004",
}
@Article{Martin:2005:CDW,
author = "F. Martin and H. Zipse",
title = "Charge distribution in the water molecule --- a
comparison of methods",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "1",
pages = "97--105",
day = "15",
month = jan,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20157",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:53 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 Nov 2004",
}
@Article{Zou:2005:ETS,
author = "Wenli Zou and Wenjian Liu",
title = "Extensive theoretical studies on the low-lying
electronic states of indium monochloride cation,
{InCl$^+$}",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "1",
pages = "106--113",
day = "15",
month = jan,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20126",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:53 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 Nov 2004",
}
@Article{Wang:2005:EJW,
author = "Junmei Wang and Romain M. Wolf and James W. Caldwell
and Peter A. Kollman and David A. Case",
title = "Erratum: {Junmei Wang, Romain M. Wolf, James W.
Caldwell, Peter A. Kollman, and David A. Case,
``Development and testing of a general AMBER force
field'' Journal of Computational Chemistry (2004) {\bf
25}(9) 1157--1174}",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "1",
pages = "114--114",
day = "15",
month = jan,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20145",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:53 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
note = "See \cite{Wang:2004:DTG}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 Nov 2004",
}
@Article{Donnini:2005:IEI,
author = "Serena Donnini and Alan E. Mark and Andr{\'e} H.
Juffer and Alessandra Villa",
title = "Incorporating the effect of ionic strength in free
energy calculations using explicit ions",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "2",
pages = "115--122",
day = "30",
month = jan,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20156",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:53 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 Dec 2004",
}
@Article{Deeth:2005:DIL,
author = "Robert J. Deeth and Natalie Fey and Benjamin
Williams-Hubbard",
title = "{DommiMOE}: an implementation of ligand field
molecular mechanics in the molecular operating
environment",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "2",
pages = "123--130",
day = "30",
month = jan,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20137",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:53 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 Dec 2004",
}
@Article{DeSancho:2005:EMA,
author = "David {De Sancho} and Lidia Prieto and Ana M. Rubio
and Antonio Rey",
title = "Evolutionary method for the assembly of rigid protein
fragments",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "2",
pages = "131--141",
day = "30",
month = jan,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20150",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:53 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 Dec 2004",
}
@Article{Depizzol:2005:MNG,
author = "Daniela Bertolini Depizzol and Marcia Helena Moreira
Paiva and Thiago Oliveira {Dos Santos} and Anderson
Coser Gaudio",
title = "{MoCalc}: a new graphical user interface for molecular
calculations",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "2",
pages = "142--144",
day = "30",
month = jan,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20151",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:53 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 Dec 2004",
}
@Article{Benkova:2005:RSP,
author = "Zuzana Benkova and Andrzej J. Sadlej and Roma E. Oakes
and Steven E. J. Bell",
title = "Reduced-size polarized basis sets for calculations of
molecular electric properties. {I}. {The} basis set
generation",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "2",
pages = "145--153",
day = "30",
month = jan,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20149",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:53 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 Dec 2004",
}
@Article{Oakes:2005:RSP,
author = "Roma E. Oakes and Steven E. J. Bell and Zuzana Benkova
and Andrzej J. Sadlej",
title = "Reduced-size polarized basis sets for calculations of
molecular electric properties. {II}. {Simulation} of
the {Raman} spectra",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "2",
pages = "154--159",
day = "30",
month = jan,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20158",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:53 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 Dec 2004",
}
@Article{Wada:2005:QCM,
author = "Mitsuhito Wada and Minoru Sakurai",
title = "A quantum chemical method for rapid optimization of
protein structures",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "2",
pages = "160--168",
day = "30",
month = jan,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20154",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:53 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 Dec 2004",
}
@Article{Sun:2005:UIF,
author = "H. Sun and P. W.-C. Kung",
title = "Urea: an ab initio and force field study of the gas
and solid phases",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "2",
pages = "169--174",
day = "30",
month = jan,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20153",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:53 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 Dec 2004",
}
@Article{Chiodo:2005:NDB,
author = "S. Chiodo and N. Russo and E. Sicilia",
title = "Newly developed basis sets for density functional
calculations",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "2",
pages = "175--184",
day = "30",
month = jan,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20144",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:53 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 Dec 2004",
}
@Article{Wang:2005:TSR,
author = "Li Wang and Jing-Yao Liu and Ze-Sheng Li and
Chia-Chung Sun",
title = "Theoretical study and rate constant calculation for
the reactions of {SH (SD)} with {Cl$_2$}, {Br$_2$}, and
{BrCl}",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "2",
pages = "184--193",
day = "30",
month = jan,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20159",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:53 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "9 Dec 2004",
}
@Article{Harman:2005:CDD,
author = "W. Dean Harman and Carl Trindle",
title = "Charge donation to and dearomatization of benzene
attending complexation: {DFT} estimates of binding
energies of {TpMXO(L)} with benzene, for {Tp} =
hydridotris(pyrazolyl) borate, {MXO = MoNO}, {ReCO},
and {WNO}, and {L} = ammonia, {$N$}-methylimidazole,
pyridine, phosphine, methyl isocyanide, and carbon
monoxide",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "2",
pages = "194--200",
day = "30",
month = jan,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20155",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:53 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "9 Dec 2004",
}
@Article{Fiaty:2005:SAT,
author = "K. Fiaty and C. Charcosset and B. Perrin and R.
Couturier and B. Ma{\"\i}sterrena",
title = "Simulations of the active transport of a neutral
solute based on a kinase-channel-phosphatase topology",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "3",
pages = "201--213",
month = feb,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20160",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:54 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Dec 2004",
}
@Article{Gdanitz:2005:RAE,
author = "Robert J. Gdanitz and Gary D. Black and Carina S.
Lansing and Bruce J. Palmer and Karen L. Schuchardt",
title = "Registering the {Amica} electronic structure code in
the {Extensible Computational Chemistry Environment}",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "3",
pages = "214--225",
month = feb,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20152",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:54 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Dec 2004",
}
@Article{Qu:2005:ESS,
author = "Yuhui Qu and Xiufang Bian",
title = "Electronic structure and stability of {Al$_n$P$_n$}
($n = 2$--$4$) clusters",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "3",
pages = "226--234",
month = feb,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20146",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:54 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Dec 2004",
}
@Article{Makowska:2005:TCH,
author = "Joanna Makowska and Mariusz Makowski and Adam Liwo and
Lech Chmurzy{\'n}ski",
title = "Theoretical calculations of homoconjugation
equilibrium constants in systems modeling acid--base
interactions in side chains of biomolecules using the
potential of mean force",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "3",
pages = "235--242",
month = feb,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20166",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:54 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Dec 2004",
}
@Article{Karney:2005:MCP,
author = "Charles F. F. Karney and Jason E. Ferrara and Stephan
Brunner",
title = "Method for computing protein binding affinity",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "3",
pages = "243--251",
month = feb,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20167",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:54 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 Dec 2004",
}
@Article{Meineke:2005:OOO,
author = "Matthew A. Meineke and Charles F. {Vardeman II} and
Teng Lin and Christopher J. Fennell and J. Daniel
Gezelter",
title = "{OOPSE}: an object-oriented parallel simulation engine
for molecular dynamics",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "3",
pages = "252--271",
month = feb,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20161",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:54 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 Dec 2004",
}
@Article{Saito:2005:FEC,
author = "Minoru Saito and Isao Okazaki and Masayuki Oda and
Ikuo Fujii",
title = "A free energy calculation study of the effect of
{H$\rightarrow$F} substitution on binding affinity in
ligand--antibody interactions",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "3",
pages = "272--282",
month = feb,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20162",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:54 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 Dec 2004",
}
@Article{Wennmohs:2005:DMM,
author = "F. Wennmohs and M. Schindler",
title = "Development of a multipoint model for sulfur in
proteins: a new parametrization scheme to reproduce
high-level ab initio interaction energies",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "3",
pages = "283--293",
month = feb,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20163",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:54 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 Dec 2004",
}
@Article{Seda:2005:SES,
author = "Josef {\v{S}}eda and Jaroslav V. Burda and Jerzy
Leszczynski",
title = "Study of electronic spectra of free-base porphin and
{Mg-porphin}: {Comprehensive} comparison of variety of
ab initio, {DFT}, and semiempirical methods",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "3",
pages = "294--303",
month = feb,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20164",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:54 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Dec 2004",
}
@Article{Karamertzanis:2005:ICS,
author = "Panagiotis G. Karamertzanis and Constantinos C.
Pantelides",
title = "Ab initio crystal structure prediction --- {I}.
{Rigid} molecules",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "3",
pages = "304--324",
month = feb,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20165",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:54 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Dec 2004",
}
@Article{Hatano:2005:CMO,
author = "Yasuyo Hatano and Shigeyoshi Yamamoto and Hiroshi
Tatewaki",
title = "Characterization of molecular orbitals by counting
nodal regions",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "4",
pages = "325--333",
month = mar,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20169",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:54 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 Jan 2005",
}
@Article{Hayryan:2005:NAM,
author = "Shura Hayryan and Chin-Kun Hu and Jaroslav
Sk{\v{r}}iv{\'a}nek and Edik Hayryane and Imrich
Pokorn{\'y}",
title = "A new analytical method for computing
solvent-accessible surface area of macromolecules and
its gradients",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "4",
pages = "334--343",
month = mar,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20125",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:54 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 Jan 2005",
}
@Article{Pendas:2005:TEI,
author = "A. Mart{\'\i}n Pend{\'a}s and E. Francisco and M. A.
Blanco",
title = "Two-electron integrations in the {Quantum Theory} of
{Atoms} in {Molecules} with correlated wave functions",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "4",
pages = "344--351",
month = mar,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20173",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:54 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 Jan 2005",
}
@Article{Meyer:2005:ISP,
author = "Michael Meyer and Alexandre Hocquet and J{\"u}rgen
S{\"u}hnel",
title = "Interaction of sodium and potassium ions with
sandwiched cytosine-, guanine-, thymine-, and
uracil-base tetrads",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "4",
pages = "352--364",
month = mar,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20176",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:54 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Jan 2005",
}
@Article{Campomanes:2005:SBR,
author = "Pablo Campomanes and M. Isabel Men{\'e}ndez and
Ram{\'o}n L{\'o}pez and Tom{\'a}s L. Sordo",
title = "Stereodynamics of bond rotation in tertiary
1-naphthoic acid amides: a computational study",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "4",
pages = "365--373",
month = mar,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20172",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:54 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Jan 2005",
}
@Article{Bindewald:2005:SFD,
author = "Eckart Bindewald and Jeffrey Skolnick",
title = "A scoring function for docking ligands to
low-resolution protein structures",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "4",
pages = "374--383",
month = mar,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20175",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:54 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Jan 2005",
}
@Article{Carbonniere:2005:VCB,
author = "Philippe Carbonniere and Tecla Lucca and Claude
Pouchan and Nadia Rega and Vincenzo Barone",
title = "Vibrational computations beyond the harmonic
approximation: {Performances} of the {B3LYP} density
functional for semirigid molecules",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "4",
pages = "384--388",
month = mar,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20170",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:54 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Jan 2005",
}
@Article{Mobli:2005:QVC,
author = "Mehdi Mobli and Raymond J. Abraham",
title = "Quantum vs. classical models of the nitro group for
proton chemical shift calculations and conformational
analysis",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "4",
pages = "389--398",
month = mar,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20177",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:54 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Jan 2005",
}
@Article{Zhu:2005:CMT,
author = "Quan Zhu and Ke-Xiang Fu and Xiang-Yuan Li and Zhen
Gong and Jian-Yi Ma",
title = "Continuous medium theory for nonequilibrium solvation:
{III}. {Solvation} shift by monopole approximation and
multipole expansion in spherical cavity",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "4",
pages = "399--409",
month = mar,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20178",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:54 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Jan 2005",
}
@Article{Kasalova:2005:SEA,
author = "Veronika Kasalov{\'a} and Henry F. {Schaefer III}",
title = "Structures and electron affinities of the di-arsenic
fluorides {As$_2$F$_n$ \slash As$_2$F} ($n = 1$--$8$)",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "5",
pages = "411--435",
day = "15",
month = apr,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20171",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:54 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Feb 2005",
}
@Article{Tamaoki:2005:STF,
author = "Mari Tamaoki and Yusuke Yamauchi and Hiromi Nakai",
title = "Short-time {Fourier} transform analysis of ab initio
molecular dynamics simulation: {Collision} reaction
between {CN} and {C$_4$H$_6$}",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "5",
pages = "436--442",
day = "15",
month = apr,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20183",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:54 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Feb 2005",
}
@Article{Prabhakar:2005:CSV,
author = "Rajeev Prabhakar and Keiji Morokuma and Djamaladdin G.
Musaev",
title = "A comparative study of various computational
approaches in calculating the structure of pyridoxal
5'-phosphate {(PLP)-dependent} $\beta$-lyase protein.
{The} importance of protein environment",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "5",
pages = "443--446",
day = "15",
month = apr,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20179",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:54 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Feb 2005",
}
@Article{Ponec:2005:CSA,
author = "Robert Ponec and Gleb Yuzhakov and Markku R.
Sundberg",
title = "Chemical structures from the analysis of
domain-averaged {Fermi} holes. {Nature} of the {Mn Mn}
bond in bis(pentacarbonylmanganese)",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "5",
pages = "447--454",
day = "15",
month = apr,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20182",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:54 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Feb 2005",
}
@Article{Gallegos:2005:MPD,
author = "A. Gallegos and R. Carb{\'o}-Dorca and F. Lodier and
E. Canc{\`e}s and A. Savin",
title = "Maximal probability domains in linear molecules",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "5",
pages = "455--460",
day = "15",
month = apr,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20180",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:54 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "2 Feb 2005",
}
@Article{Du:2005:HML,
author = "Qishi Du and P. G. Mezey and Kuo-Chen Chou",
title = "Heuristic molecular lipophilicity potential {(HMLP)}:
a {$2$D-QSAR} study to {LADH} of molecular family
pyrazole and derivatives",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "5",
pages = "461--470",
day = "15",
month = apr,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20174",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:54 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "2 Feb 2005",
}
@Article{Stortz:2005:CPM,
author = "Carlos A. Stortz",
title = "Comparative performance of {MM3(92)} and two
{TINKER\TM} {MM3} versions for the modeling of
carbohydrates",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "5",
pages = "471--483",
day = "15",
month = apr,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20185",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:54 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "2 Feb 2005",
}
@Article{Liu:2005:SCP,
author = "Bing Liu and Jiaju Zhou",
title = "{SARS-CoV} protease inhibitors design using virtual
screening method from natural products libraries",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "5",
pages = "484--490",
day = "15",
month = apr,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20186",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:54 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "3 Feb 2005",
}
@Article{Tokmachev:2005:TPS,
author = "A. M. Tokmachev and A. L. Tchougr{\'e}eff",
title = "Transferability of parameters of strictly local
geminals' wave function and possibility of sequential
derivation of molecular mechanics",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "5",
pages = "491--505",
day = "15",
month = apr,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20188",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:54 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "3 Feb 2005",
}
@Article{Tuffery:2005:IGA,
author = "Pierre Tuffery and Fr{\'e}d{\'e}ric Guyon and Philippe
Derreumaux",
title = "Improved greedy algorithm for protein structure
reconstruction",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "5",
pages = "506--513",
day = "15",
month = apr,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20181",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:54 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "3 Feb 2005",
}
@Article{Song:2005:XPI,
author = "Lingchun Song and Yirong Mo and Qianer Zhang and Wei
Wu",
title = "{XMVB}: a program for ab initio nonorthogonal valence
bond computations",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "5",
pages = "514--521",
day = "15",
month = apr,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20187",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:54 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "9 Feb 2005",
}
@Article{Anonymous:2005:A,
author = "Anonymous",
title = "Announcements",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "5",
pages = "v--v",
day = "15",
month = apr,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20203",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:54 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 Feb 2005",
}
@Article{Marun:2005:FCP,
author = "Ra{\'u}l A. Bustos Mar{\'u}n and Eduardo A. Coronado
and Juan C. Ferrero",
title = "Fitting complex potential energy surfaces to simple
model potentials: {Application} of the
simplex-annealing method",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "6",
pages = "523--531",
day = "30",
month = apr,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20168",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:54 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Feb 2005",
}
@Article{Bachler:2005:BTM,
author = "Vinzenz Bachler",
title = "The behavior of transition metal nitrido bonds towards
protonation rationalized by means of localized bonding
schemes and their weights",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "6",
pages = "532--551",
day = "30",
month = apr,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20189",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:54 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Feb 2005",
}
@Article{Li:2005:DPT,
author = "Ping Li and Yuxiang Bu",
title = "Double proton transfer and one-electron oxidation
behavior in double {H}-bonded glycinamide--glycine
complex in the gas phase",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "6",
pages = "552--560",
day = "30",
month = apr,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20191",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:54 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Feb 2005",
}
@Article{Cummins:2005:CMS,
author = "Peter L. Cummins and Jill E. Gready",
title = "Computational methods for the study of enzymic
reaction mechanisms {III}: a perturbation plus
{QM\slash MM} approach for calculating relative free
energies of protonation",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "6",
pages = "561--568",
day = "30",
month = apr,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20192",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:54 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Feb 2005",
}
@Article{Gonzalez-Garcia:2005:ESS,
author = "N{\'u}ria Gonz{\'a}lez-Garc{\'\i}a and {\`A}ngels
Gonz{\'a}lez-Lafont and Jos{\'e} M. Lluch",
title = "Electronic structure study of the initiation routes of
the dimethyl sulfide oxidation by {OH}",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "6",
pages = "569--583",
day = "30",
month = apr,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20190",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:54 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Feb 2005",
}
@Article{Kong:2005:MNS,
author = "Qingyu Kong and Li Zhao and Wenning Wang and Chen Wang
and Can Xu and Wingham Zhang and Lei Liu and Kangnian
Fan and Yufen Li and Jun Zhuang",
title = "Magic number silicon dioxide-based clusters: {Laser}
ablation-mass spectrometric and density functional
theory studies",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "6",
pages = "584--598",
day = "30",
month = apr,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20194",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:54 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 Feb 2005",
}
@Article{Pulay:2005:AEA,
author = "Peter Pulay and Svein Saebo and Massimo Malagoli and
Jon Baker",
title = "Accuracy and efficiency of atomic basis set methods
versus plane wave calculations with ultrasoft
pseudopotentials for {DNA} base molecules",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "6",
pages = "599--605",
day = "30",
month = apr,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20196",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:54 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 Feb 2005",
}
@Article{Manojkumar:2005:TIM,
author = "T. K. Manojkumar and Chunzhi Cui and Kwang S. Kim",
title = "Theoretical insights into the mechanism of
acetylcholinesterase-catalyzed acylation of
acetylcholine",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "6",
pages = "606--611",
day = "30",
month = apr,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20199",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:54 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 Feb 2005",
}
@Article{Muino:2005:OCR,
author = "Pedro L. Mui{\~n}o",
title = "The {OH$^\bullet$ + CH$_3$SH} reaction: {Support} for
an addition-elimination mechanism from ab initio
calculations",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "6",
pages = "612--618",
day = "30",
month = apr,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20195",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:54 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 Feb 2005",
}
@Article{Rudolph:2005:AECa,
author = "Manfred Rudolph",
title = "Attaining exponential convergence for the flux error
with second- and fourth-order accurate
finite-difference equations. {I}. {Presentation} of the
basic concept and application to a pure diffusion
system",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "6",
pages = "619--632",
day = "30",
month = apr,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20200",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:54 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "2 Mar 2005",
}
@Article{Rudolph:2005:AECb,
author = "Manfred Rudolph",
title = "Attaining exponential convergence for the flux error
with second- and fourth-order accurate
finite-difference equations. {II}. {Application} to
systems comprising first-order chemical reactions",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "6",
pages = "633--641",
day = "30",
month = apr,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20201",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:54 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "2 Mar 2005",
}
@Article{He:2005:TSR,
author = "Hong-Qing He and Jing-Yao Liu and Ze-Sheng Li and
Chia-Chung Sun",
title = "Theoretical study for the reaction of {CH$_3$OCl} with
{Cl} atom",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "6",
pages = "642--650",
day = "30",
month = apr,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20202",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:54 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Mar 2005",
}
@Article{Darian:2005:EAI,
author = "Eva Darian and Vladimir Hnizdo and Adam Fedorowicz and
Harshinder Singh and Eugene Demchuk",
title = "Estimation of the absolute internal-rotation entropy
of molecules with two torsional degrees of freedom from
stochastic simulations",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "7",
pages = "651--660",
month = may,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20198",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:55 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Mar 2005",
}
@Article{Lundberg:2005:ABE,
author = "Marcus Lundberg and Per E. M. Siegbahn",
title = "Agreement between experiment and hybrid {DFT}
calculations for {O H} bond dissociation enthalpies in
manganese complexes",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "7",
pages = "661--667",
month = may,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20206",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:55 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "8 Mar 2005",
}
@Article{Sims:2005:RCD,
author = "Peter A. Sims and Chung F. Wong and Danka Vuga and J.
Andrew McCammon and Bartholomew M. Sefton",
title = "Relative contributions of desolvation, inter- and
intramolecular interactions to binding affinity in
protein kinase systems",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "7",
pages = "668--681",
month = may,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20207",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:55 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "8 Mar 2005",
}
@Article{Sorin:2005:EFF,
author = "Eric J. Sorin and Vijay S. Pande",
title = "Empirical force-field assessment: the interplay
between backbone torsions and noncovalent term
scaling",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "7",
pages = "682--690",
month = may,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20208",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:55 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "8 Mar 2005",
}
@Article{Shen:2005:SMF,
author = "Min-Yi Shen and Karl F. Freed",
title = "A simple method for faster nonbonded force
evaluations",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "7",
pages = "691--698",
month = may,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20211",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:55 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "8 Mar 2005",
}
@Article{Olano:2005:FCN,
author = "L. Renee Olano and Steven W. Rick",
title = "Fluctuating charge normal modes: an algorithm for
implementing molecular dynamics simulations with
polarizable potentials",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "7",
pages = "699--707",
month = may,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20212",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:55 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 Mar 2005",
}
@Article{Aspuru-Guzik:2005:SAE,
author = "Al{\'a}n Aspuru-Guzik and Romelia Salom{\'o}n-Ferrer
and Brian Austin and William A. {Lester Jr.}",
title = "A sparse algorithm for the evaluation of the local
energy in quantum {Monte Carlo}",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "7",
pages = "708--715",
month = may,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20205",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:55 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 Mar 2005",
}
@Article{Liivat:2005:DFF,
author = "Anti Liivat and Alvo Aabloo and John O. Thomas",
title = "Development of a force field for {Li$_2$SiF$_6$}",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "7",
pages = "716--724",
month = may,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20209",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:55 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 Mar 2005",
}
@Article{Soares:2005:INA,
author = "Thereza A. Soares and Philippe H. H{\"u}nenberger and
Mika A. Kastenholz and Vincent Kr{\"a}utler and Thomas
Lenz and Roberto D. Lins and Chris Oostenbrink and
Wilfred F. van Gunsteren",
title = "An improved nucleic acid parameter set for the
{GROMOS} force field",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "7",
pages = "725--737",
month = may,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20193",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:55 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Mar 2005",
}
@Article{Blomgren:2005:EPE,
author = "Fredrik Blomgren and Sven Larsson",
title = "Exploring the potential energy surface of retinal, a
comparison of the performance of different methods",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "7",
pages = "738--742",
month = may,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20210",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:55 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "22 Mar 2005",
}
@Article{Gohaud:2005:NPS,
author = "Neil Gohaud and Didier Begue and Clovis Darrigan and
Claude Pouchan",
title = "New parallel software ({{\tt P\_Anhar}}) for
anharmonic vibrational calculations: {Application} to
{(CH$_3$Li)$_2$}",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "7",
pages = "743--754",
month = may,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20204",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:55 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "22 Mar 2005",
}
@Article{Petrella:2005:EEF,
author = "Robert J. Petrella and Martin Karplus",
title = "Electrostatic energies and forces computed without
explicit interparticle interactions: a linear time
complexity formulation",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "8",
pages = "755--787",
month = jun,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20197",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:55 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 Mar 2005",
}
@Article{Fujimoto:2005:MDS,
author = "Hirofumi Fujimoto and Miroslav Pinak and Toshiyuki
Nemoto and Peter O'Neill and Etsuo Kume and Kimiaki
Saito and Hideaki Maekawa",
title = "Molecular dynamics simulation of clustered {DNA}
damage sites containing 8-oxoguanine and abasic site",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "8",
pages = "788--798",
month = jun,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20184",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:55 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Apr 2005",
}
@Article{Li:2005:CBS,
author = "Si-Dian Li and Chang-Qing Miao and Jin-Chang Guo and
Guang-Ming Ren",
title = "Carbon boronyls: {Species} with higher viable
possibility than boron carbonyls at the density
functional theory",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "8",
pages = "799--802",
month = jun,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20218",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:55 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Apr 2005",
}
@Article{Owens:2005:SCE,
author = "Frank J. Owens",
title = "Stability of {(C$_{60}$)$_2$} and epoxide dimers,
{(C$_{60}$)$_2$O$_N$}, and their anions",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "8",
pages = "803--806",
month = jun,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20214",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:55 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Apr 2005",
}
@Article{Zhang:2005:TSR,
author = "Jia-Xu Zhang and Jing-Yao Liu and Ze-Sheng Li and
Chia-Chung Sun",
title = "Theoretical study on the reaction mechanism of the
methyl radical with nitrogen oxides",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "8",
pages = "807--817",
month = jun,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20217",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:55 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 Apr 2005",
}
@Article{Oda:2005:NAF,
author = "Akifumi Oda and Noriyuki Yamaotsu and Shuichi Hirono",
title = "New {AMBER} force field parameters of heme iron for
cytochrome {P450s} determined by quantum chemical
calculations of simplified models",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "8",
pages = "818--826",
month = jun,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20221",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:55 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 Apr 2005",
}
@Article{Genoni:2005:OVO,
author = "Alessandro Genoni and Arianna Fornili and Maurizio
Sironi",
title = "Optimal virtual orbitals to relax wave functions built
up with transferred extremely localized molecular
orbitals",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "8",
pages = "827--835",
month = jun,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20213",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:55 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 Apr 2005",
}
@Article{Dibble:2005:CXT,
author = "Theodore S. Dibble",
title = "Computations on the {$\tilde{A}$--X$^-$}; transition
of {isoprene-OH-O$_2$} peroxy radicals",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "8",
pages = "836--845",
month = jun,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20216",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:55 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 Apr 2005",
}
@Article{Rico:2005:TSC,
author = "J. Fern{\'a}ndez Rico and R. L{\'o}pez and I. Ema and
G. Ram{\'\i}rez",
title = "Translation of {STO} charge distributions",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "8",
pages = "846--855",
month = jun,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20219",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:55 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 Apr 2005",
}
@Article{Aspuru-Guzik:2005:ZPQ,
author = "Al{\'a}n Aspuru-Guzik and Romelia Salom{\'o}n-Ferrer
and Brian Austin and Raul Perusqu{\'\i}a-Flores and
Mary A. Griffin and Ricardo A. Oliva and David Skinner
and Dominik Domin and William A. {Lester Jr.}",
title = "{Zori 1.0}: a parallel quantum {Monte Carlo}
electronic structure package",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "8",
pages = "856--862",
month = jun,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20215",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:55 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 Apr 2005",
}
@Article{Wagoner:2005:ESF,
author = "Jason Wagoner and Nathan A. Baker",
title = "Erratum to {``Solvation forces on biomolecular
structures: A comparison of explicit solvent and
Poisson--Boltzmann models,'' by Jason Wagoner and
Nathan A. Baker}",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "8",
pages = "863--863",
month = jun,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20227",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:55 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
note = "See \cite{Wagoner:2004:SFB,Wagoner:2004:EJW}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 Apr 2005",
}
@Article{Dobrogorskaia-Mereau:2005:QCM,
author = "Ia. I. Dobrogorskaia-M{\'e}reau and A. V. Nemukhin",
title = "Quantum chemical modeling of the reduction of
cis-diammineplatinum({IV}) tetrachloride
{[Pt(NH$_3$)$_2$Cl$_4$]} by methyl thiolate anion",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "9",
pages = "865--870",
day = "15",
month = jul,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20224",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:55 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 Apr 2005",
}
@Article{Wang:2005:RBA,
author = "Gui-Chang Wang and Jun Li and Xiu-Fang Xu and Rui-Fang
Li and Junji Nakamura",
title = "The relationship between adsorption energies of methyl
on metals and the metallic electronic properties: a
first-principles {DFT} study",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "9",
pages = "871--878",
day = "15",
month = jul,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20225",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:55 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 Apr 2005",
}
@Article{Schreiber:2005:EEL,
author = "Andreas Schreiber and Michael Humbert and Alexander
Benz and Ursula Dietrich",
title = "{$3$D-Epitope-Explorer (3DEX)}: {Localization} of
conformational epitopes within three-dimensional
structures of proteins",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "9",
pages = "879--887",
day = "15",
month = jul,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20229",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:55 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Apr 2005",
}
@Article{Siegbahn:2005:QCM,
author = "Per E. M. Siegbahn and Alexander F. Shestakov",
title = "Quantum chemical modeling of {CO} oxidation by the
active site of molybdenum {CO} dehydrogenase",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "9",
pages = "888--898",
day = "15",
month = jul,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20230",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:55 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Apr 2005",
}
@Article{Pullan:2005:UPB,
author = "Wayne Pullan",
title = "An unbiased population-based search for the geometry
optimization of {Lennard-Jones} clusters: $2 \leq {N}
\leq 372$",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "9",
pages = "899--906",
day = "15",
month = jul,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20226",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:55 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Apr 2005",
}
@Article{Burda:2005:HPA,
author = "Jaroslav V. Burda and Michal Zeizinger and Jerzy
Leszczynski",
title = "Hydration process as an activation of trans- and
cisplatin complexes in anticancer treatment. {DFT} and
ab initio computational study of thermodynamic and
kinetic parameters",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "9",
pages = "907--914",
day = "15",
month = jul,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20228",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:55 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Apr 2005",
}
@Article{Cho:2005:IAC,
author = "Art E. Cho and Victor Guallar and Bruce J. Berne and
Richard Friesner",
title = "Importance of accurate charges in molecular docking:
{Quantum} mechanical\slash molecular mechanical
{(QM\slash MM)} approach",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "9",
pages = "915--931",
day = "15",
month = jul,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20222",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:55 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Apr 2005",
}
@Article{Haiduke:2005:ARU,
author = "Roberto L. A. Haiduke and Luiz G. M. de Macedo and
Alb{\'e}rico B. F. da Silva",
title = "An accurate relativistic universal {Gaussian} basis
set for hydrogen through {Nobelium} without variational
prolapse and to be used with both uniform sphere and
{Gaussian} nucleus models",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "9",
pages = "932--940",
day = "15",
month = jul,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20223",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:55 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Apr 2005",
}
@Article{Horenko:2005:AAN,
author = "Illia Horenko and S{\"o}nke Lorenz and Christof
Sch{\"u}tte and Wilhelm Huisinga",
title = "Adaptive approach for nonlinear sensitivity analysis
of reaction kinetics",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "9",
pages = "941--948",
day = "15",
month = jul,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20234",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:55 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Apr 2005",
}
@Article{Hofer:2005:SBE,
author = "Thomas S. Hofer and Bernhard R. Randolf and Bernd M.
Rode",
title = "Structure-breaking effects of solvated {Rb(I)} in
dilute aqueous solution --- an ab initio {QM\slash MM
MD} approach",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "9",
pages = "949--956",
day = "15",
month = jul,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20232",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:55 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Apr 2005",
}
@Article{Banerjee:2005:ECA,
author = "Sanjay Banerjee and John A. {Board Jr.}",
title = "Efficient charge assignment and back interpolation in
multigrid methods for molecular dynamics",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "9",
pages = "957--967",
day = "15",
month = jul,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20220",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:55 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Apr 2005",
}
@Article{Yang:2005:TSE,
author = "Li Yang and Ji-Kang Feng and Ai-Min Ren",
title = "Theoretical studies on the electronic and optical
properties of two new alternating fluorene\slash
carbazole copolymers",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "10",
pages = "969--979",
day = "30",
month = jul,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20231",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:56 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 May 2005",
}
@Article{Zhan:2005:FPS,
author = "Chang-Guo Zhan and Shi-Xian Deng and Jaime G. Skiba
and Beth A. Hayes and Sarah M. Tschampel and George C.
Shields and Donald W. Landry",
title = "First-principle studies of intermolecular and
intramolecular catalysis of protonated cocaine",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "10",
pages = "980--986",
day = "30",
month = jul,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20241",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:56 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 May 2005",
}
@Article{Inaba:2005:AED,
author = "Toru Inaba and Saisei Tahara and Nobutaka Nisikawa and
Hiroshi Kashiwagi and Fumitoshi Sato",
title = "All-electron density functional calculation on insulin
with quasi-canonical localized orbitals",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "10",
pages = "987--993",
day = "30",
month = jul,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20239",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:56 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 May 2005",
}
@Article{Xue:2005:DSM,
author = "Ying Xue and Chan Kyung Kim and Yong Guo and Dai Qian
Xie and Guo Sen Yan",
title = "{DFT} study and {Monte Carlo} simulation on proton
transfers of 2-amino-2-oxazoline, 2-amino-2-thiazoline,
and 2-amino-2-imidazoline in the gas phase and in
water",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "10",
pages = "994--1005",
day = "30",
month = jul,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20243",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:56 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 May 2005",
}
@Article{DeJong:2005:OAE,
author = "G. Theodoor {De Jong} and Daan P. Geerke and Axel
Diefenbach and Miquel Sol{\`a} and F. Matthias
Bickelhaupt",
title = "Oxidative addition of the ethane {C C} bond to {Pd}.
{An} ab initio benchmark and {DFT} validation study",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "10",
pages = "1006--1020",
day = "30",
month = jul,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20233",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:56 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 May 2005",
}
@Article{Crocker:2005:MAP,
author = "Michael S. Crocker and Scott S. Hampton and Thierry
Matthey and Jes{\'u}s A. Izaguirre",
title = "{{\sc MDSimAid}}: Automatic parameter optimization in
fast electrostatic algorithms",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "10",
pages = "1021--1031",
day = "30",
month = jul,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20240",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:56 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "9 May 2005",
}
@Article{Huang:2005:IHM,
author = "Hsien-Da Huang and Tzong-Yi Lee and Shih-Wei Tzeng and
Li-Cheng Wu and Jorng-Tzong Horng and Ann-Ping Tsou and
Kuan-Tsae Huang",
title = "Incorporating hidden {Markov} models for identifying
protein kinase-specific phosphorylation sites",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "10",
pages = "1032--1041",
day = "30",
month = jul,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20235",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:56 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 May 2005",
}
@Article{Borini:2005:CFC,
author = "Stefano Borini and Daniel Maynau and Stefano
Evangelisti",
title = "A combined freeze-and-cut strategy for the description
of large molecular systems using a localized orbitals
approach",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "10",
pages = "1042--1051",
day = "30",
month = jul,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20236",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:56 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 May 2005",
}
@Article{Piquemal:2005:CSD,
author = "Jean-Philip Piquemal and Antonio Marquez and Olivier
Parisel and Claude Giessner-Prettre",
title = "A {CSOV} study of the difference between {HF} and
{DFT} intermolecular interaction energy values: the
importance of the charge transfer contribution",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "10",
pages = "1052--1062",
day = "30",
month = jul,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20242",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:56 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 May 2005",
}
@Article{Parsons:2005:PCT,
author = "Jerod Parsons and J. Bradley Holmes and J. Maurice
Rojas and Jerry Tsai and Charlie E. M. Strauss",
title = "Practical conversion from torsion space to {Cartesian}
space for in silico protein synthesis",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "10",
pages = "1063--1068",
day = "30",
month = jul,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20237",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:56 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 May 2005",
}
@Article{Lloyd:2005:SIE,
author = "Lesley D. Lloyd and Roy L. Johnston and Said Salhi",
title = "Strategies for increasing the efficiency of a genetic
algorithm for the structural optimization of nanoalloy
clusters",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "10",
pages = "1069--1078",
day = "30",
month = jul,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20247",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:56 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 May 2005",
}
@Article{Zarzycki:2005:RSH,
author = "Piotr Zarzycki and Pawe{\l} Szabelski and Robert
Charmas",
title = "Role of the surface heterogeneity in adsorption of
hydrogen ions on metal oxides: {Theory} and
simulations",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "10",
pages = "1079--1088",
day = "30",
month = jul,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20249",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:56 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 May 2005",
}
@Article{Ruvinsky:2005:NFS,
author = "A. M. Ruvinsky and A. V. Kozintsev",
title = "New and fast statistical-thermodynamic method for
computation of protein-ligand binding entropy
substantially improves docking accuracy",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "11",
pages = "1089--1095",
month = aug,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20246",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:56 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "31 May 2005",
}
@Article{Benzi:2005:BCF,
author = "Caterina Benzi and Maurizio Cossi and Roberto Improta
and Vincenzo Barone",
title = "Building cavities in a fluid of spherical or rod-like
particles: a contribution to the solvation free energy
in isotropic and anisotropic polarizable continuum
model",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "11",
pages = "1096--1105",
month = aug,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20248",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:56 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "31 May 2005",
}
@Article{Schuurman:2005:ILQ,
author = "Michael S. Schuurman and Wesley D. Allen and Henry F.
{Schaefer III}",
title = "The ab initio limit quartic force field of {BH$_3$}",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "11",
pages = "1106--1112",
month = aug,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20238",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:56 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "2 Jun 2005",
}
@Article{Gresh:2005:RZI,
author = "Nohad Gresh and Jean-Philip Piquemal and Morris
Krauss",
title = "Representation of {Zn(II)} complexes in polarizable
molecular mechanics. {Further} refinements of the
electrostatic and short-range contributions.
{Comparisons} with parallel ab initio computations",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "11",
pages = "1113--1130",
month = aug,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20244",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:56 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "2 Jun 2005",
}
@Article{Antony:2005:CTC,
author = "Jens Antony and Jean-Philip Piquemal and Nohad Gresh",
title = "Complexes of thiomandelate and captopril
mercaptocarboxylate inhibitors to
metallo-$\beta$-lactamase by polarizable molecular
mechanics. {Validation} on model binding sites by
quantum chemistry",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "11",
pages = "1131--1147",
month = aug,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20245",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:56 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "3 Jun 2005",
}
@Article{Hofinger:2005:SPB,
author = "Siegfried H{\"o}finger",
title = "Solving the {Poisson--Boltzmann} equation with the
specialized computer chip {MD-GRAPE-2}",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "11",
pages = "1148--1154",
month = aug,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20250",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:56 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 Jun 2005",
}
@Article{Perczel:2005:SSP,
author = "Andr{\'a}s Perczel and Zolt{\'a}n G{\'a}sp{\'a}ri and
Imre G. Csizmadia",
title = "Structure and stability of $\beta$-pleated sheets",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "11",
pages = "1155--1168",
month = aug,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20255",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:56 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 Jun 2005",
}
@Article{Koskowski:2005:TPF,
author = "Florian Koskowski and Bernd Hartke",
title = "Towards protein folding with evolutionary techniques",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "11",
pages = "1169--1179",
month = aug,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20254",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:56 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 Jun 2005",
}
@Article{Launay:2005:TSS,
author = "Maxence Launay and Richard Dronskowski",
title = "A theoretical study on the structures and energetics
of hypothetical {TiM(NCN)$_3$} compounds of the $3 d$
transition metals",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "11",
pages = "1180--1188",
month = aug,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20253",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:56 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 Jun 2005",
}
@Article{Li:2005:SFS,
author = "Hongzhi Li and Yaoqi Zhou",
title = "{SCUD}: {Fast} structure clustering of decoys using
reference state to remove overall rotation",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "11",
pages = "1189--1192",
month = aug,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20251",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:56 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Jun 2005",
}
@Article{Rudolph:2005:AECc,
author = "Manfred Rudolph",
title = "Attaining exponential convergence for the flux error
with second- and fourth-order accurate
finite-difference equations. {Part 3}. {Application} to
electrochemical systems comprising second-order
chemical reactions",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "11",
pages = "1193--1204",
month = aug,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20256",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:56 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Jun 2005",
}
@Article{Ponec:2005:EPC,
author = "Robert Ponec and Joaquin Chaves",
title = "Electron pairing and chemical bonds. {Electron}
fluctuation and pair localization in {ELF} domains",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "12",
pages = "1205--1213",
month = sep,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20257",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:56 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Jun 2005",
}
@Article{Cao:2005:CAS,
author = "Zexing Cao and Qianer Zhang",
title = "Computational analyses of singlet--singlet and
singlet--triplet transitions in mononuclear gold-capped
carbon-rich conjugated complexes",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "12",
pages = "1214--1221",
month = sep,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20258",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:56 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Jun 2005",
}
@Article{Huang:2005:AFF,
author = "Po-Ssu Huang and John J. Love and Stephen L. Mayo",
title = "Adaptation of a fast {Fourier} transform-based docking
algorithm for protein design",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "12",
pages = "1222--1232",
month = sep,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20252",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:56 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 Jun 2005",
}
@Article{Nguyen:2005:CEI,
author = "Thanh Ha Nguyen and David E. Hibbs and Si{\^a}n T.
Howard",
title = "Conformations, energies, and intramolecular hydrogen
bonds in dicarboxylic acids: {Implications} for the
design of synthetic dicarboxylic acid receptors",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "12",
pages = "1233--1241",
month = sep,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20259",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:56 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 Jun 2005",
}
@Article{Gotz:2005:OAB,
author = "Andreas W. G{\"o}tz and Christian Kollmar and Bernd A.
Hess",
title = "Optimization of auxiliary basis sets for the {LEDO}
expansion and a projection technique for {LEDO--DFT}",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "12",
pages = "1242--1253",
month = sep,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20260",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:56 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 Jun 2005",
}
@Article{Junquera-Hernandez:2005:MAS,
author = "J. M. Junquera-Hern{\'a}ndez and J. Pitarch-Ruiz and
J. S{\'a}nchez-Mar{\'\i}n and S. Evangelisti and D.
Maynau",
title = "Multistate active spaces from local {CAS-SCF}
molecular orbitals: the photodissociation of {HFCO} as
an example",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "12",
pages = "1254--1262",
month = sep,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20262",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:56 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Jun 2005",
}
@Article{Ju:2005:SEH,
author = "Xue-Hai Ju and Xin Wang and Feng-Li Bei",
title = "Substituent effects on heats of formation, group
interactions, and detonation properties of
polyazidocubanes",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "12",
pages = "1263--1269",
month = sep,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20263",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:56 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Jun 2005",
}
@Article{Freindorf:2005:LJP,
author = "Marek Freindorf and Yihan Shao and Thomas R. Furlani
and Jing Kong",
title = "{Lennard-Jones} parameters for the combined {QM\slash
MM} method using the {B3LYP\slash 6-31G*\slash AMBER}
potential",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "12",
pages = "1270--1278",
month = sep,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20264",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:56 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Jun 2005",
}
@Article{Wang:2005:PCS,
author = "Zhigang Wang and Keyan Lian and Shoufu Pan and
Xianhong Fan",
title = "A path from {I$_h$} to {C$_1$} symmetry for {C$_{20}$}
cage molecule",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "12",
pages = "1279--1283",
month = sep,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20268",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:56 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 Jun 2005",
}
@Article{DelCarmenMichelini:2005:ETA,
author = "Maria {Del Carmen Michelini} and Nino Russo and
Mohammad Esma{\"\i}l Alikhani and Bernard Silvi",
title = "Energetic and topological analyses of the oxidation
reaction between {Mo$_n$} ($n = 1, 2$) and {N$_2$O}",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "12",
pages = "1284--1293",
month = sep,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20269",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:56 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 Jun 2005",
}
@Article{Bartels:2005:AFE,
author = "Christian Bartels and Armin Widmer and Claus
Ehrhardt",
title = "Absolute free energies of binding of peptide analogs
to the {HIV-1} protease from molecular dynamics
simulations",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "12",
pages = "1294--1305",
month = sep,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20270",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:56 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 Jun 2005",
}
@Article{Hudaky:2005:TDD,
author = "P{\'e}ter Hud{\'a}ky and Andr{\'a}s Perczel",
title = "Toward direct determination of conformations of
protein building units from multidimensional {NMR}
experiments {VI}. {Chemical} shift analysis of his to
gain {$3$D} structure and protonation state
information",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "13",
pages = "1307--1317",
month = oct,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20266",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:57 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Jul 2005",
}
@Article{Shaw:2005:FSM,
author = "David E. Shaw",
title = "A fast, scalable method for the parallel evaluation of
distance-limited pairwise particle interactions",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "13",
pages = "1318--1328",
month = oct,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20267",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:57 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
note = "See erratum \cite{Anonymous:2005:DSF}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Jul 2005",
}
@Article{Intharathep:2005:SDH,
author = "Pathumwadee Intharathep and Anan Tongraar and Kritsana
Sagarik",
title = "Structure and dynamics of hydrated {NH}: an ab initio
{QM\slash MM} molecular dynamics simulation",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "13",
pages = "1329--1338",
month = oct,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20265",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:57 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Jul 2005",
}
@Article{Yao:2005:CGR,
author = "Yu-Hua Yao and Xu-Ying Nan and Tian-Ming Wang",
title = "A class of {$2$D} graphical representations of {RNA}
secondary structures and the analysis of similarity
based on them",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "13",
pages = "1339--1346",
month = oct,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20271",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:57 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Jul 2005",
}
@Article{Villar:2005:ALP,
author = "R. Villar and M. J. Gil and J. I. Garc{\'\i}a and V.
Mart{\'\i}nez-Merino",
title = "Are {AM1} ligand-protein binding enthalpies good
enough for use in the rational design of new drugs?",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "13",
pages = "1347--1358",
month = oct,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20276",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:57 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Jul 2005",
}
@Article{Schwarzl:2005:NCS,
author = "Sonja M. Schwarzl and Danzhi Huang and Jeremy C. Smith
and Stefan Fischer",
title = "Nonuniform charge scaling {(NUCS)}: a practical
approximation of solvent electrostatic screening in
proteins",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "13",
pages = "1359--1371",
month = oct,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20274",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:57 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Jul 2005",
}
@Article{Kusama:2005:TSQ,
author = "Hitoshi Kusama and Hideki Sugihara",
title = "Theoretical study of {quinolines--I$_2$}
intermolecular interaction and implications on
dye-sensitized solar cell performance",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "13",
pages = "1372--1382",
month = oct,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20278",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:57 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 Jul 2005",
}
@Article{Cournia:2005:MMF,
author = "Zoe Cournia and Jeremy C. Smith and G. Matthias
Ullmann",
title = "A molecular mechanics force field for biologically
important sterols",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "13",
pages = "1383--1399",
month = oct,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20277",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:57 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 Jul 2005",
}
@Article{Lins:2005:NGF,
author = "Roberto D. Lins and Philippe H. H{\"u}nenberger",
title = "A new {GROMOS} force field for hexopyranose-based
carbohydrates",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "13",
pages = "1400--1412",
month = oct,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20275",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:57 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 Jul 2005",
}
@Article{Lin:2005:DGO,
author = "Youdong Lin and Mark A. Stadtherr",
title = "Deterministic global optimization of molecular
structures using interval analysis",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "13",
pages = "1413--1420",
month = oct,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20285",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:57 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Jul 2005",
}
@Article{Zhang:2005:DLD,
author = "Hui Zhang and Jia-Yan Wu and Ze-Sheng Li and Jing-Yao
Liu and Li Sheng and Chia-Chung Sun",
title = "Dual-level direct dynamics studies on the reaction {Cl
+ CHBr$_2$Cl}",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "13",
pages = "1421--1426",
month = oct,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20283",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:57 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Jul 2005",
}
@Article{Polo:2005:JSB,
author = "Victor Polo and Juan Andr{\'e}s",
title = "A joint study based on the electron localization
function and catastrophe theory of the chameleonic and
centauric models for the {Cope} rearrangement of
1,5-hexadiene and its cyano derivatives",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "14",
pages = "1427--1437",
day = "15",
month = nov,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20272",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:57 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Aug 2005",
}
@Article{Katzer:2005:ITT,
author = "Gernot Katzer and Alexander F. Sax",
title = "Identification and thermodynamic treatment of several
types of large-amplitude motions",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "14",
pages = "1438--1451",
day = "15",
month = nov,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20280",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:57 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Aug 2005",
}
@Article{Macias:2005:CII,
author = "Alba T. Macias and Alexander D. {MacKerell Jr.}",
title = "{CH\slash $\pi$} interactions involving aromatic amino
acids: {Refinement} of the {CHARMM} tryptophan force
field",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "14",
pages = "1452--1463",
day = "15",
month = nov,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20281",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:57 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "8 Aug 2005",
}
@Article{Labello:2005:AEC,
author = "Nicholas P. Labello and Antonio M. Ferreira and Henry
A. Kurtz",
title = "An augmented effective core potential basis set for
the calculation of molecular polarizabilities",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "14",
pages = "1464--1471",
day = "15",
month = nov,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20282",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:57 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "8 Aug 2005",
}
@Article{Nanias:2005:PSP,
author = "Marian Nanias and Maurizio Chinchio and Stanis{\l}aw
O{\l}dziej and Cezary Czaplewski and Harold A.
Scheraga",
title = "Protein structure prediction with the {UNRES}
force-field using {Replica-Exchange Monte
Carlo-with-Minimization}; {Comparison} with {MCM},
{CSA}, and {CFMC}",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "14",
pages = "1472--1486",
day = "15",
month = nov,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20286",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:57 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "8 Aug 2005",
}
@Article{Xie:2005:EEG,
author = "Daiqian Xie and Jun Zeng",
title = "Electronic excitations of green fluorescent proteins:
{Protonation} states of chromophore model compound in
solutions",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "14",
pages = "1487--1496",
day = "15",
month = nov,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20273",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:57 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 Aug 2005",
}
@Article{Bento:2005:IDB,
author = "A. Patr{\'\i}cia Bento and Miquel Sol{\`a} and F.
Matthias Bickelhaupt",
title = "Ab initio and {DFT} benchmark study for nucleophilic
substitution at carbon {(S$_N$2@C)} and silicon
{(S$_N$2@Si)}",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "14",
pages = "1497--1504",
day = "15",
month = nov,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20261",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:57 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 Aug 2005",
}
@Article{Holthausen:2005:BAD,
author = "Max C. Holthausen",
title = "Benchmarking approximate density functional theory.
{I}. $s/d$ excitation energies in $3 d$ transition
metal cations",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "14",
pages = "1505--1518",
day = "15",
month = nov,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20279",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:57 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Aug 2005",
}
@Article{Liao:2005:GAA,
author = "Bo Liao and Kequan Ding",
title = "Graphical approach to analyzing {DNA} sequences",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "14",
pages = "1519--1523",
day = "15",
month = nov,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20287",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:57 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Aug 2005",
}
@Article{Freire:2005:MLC,
author = "Ricardo O. Freire and Gerd B. Rocha and Alfredo M.
Simas",
title = "Modeling lanthanide complexes: {Sparkle\slash AM1}
parameters for ytterbium {(III)}",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "14",
pages = "1524--1528",
day = "15",
month = nov,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20288",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:57 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Aug 2005",
}
@Article{Price:2005:DCB,
author = "Daniel J. Price and Charles L. {Brooks III}",
title = "Detailed considerations for a balanced and broadly
applicable force field: a study of substituted benzenes
modeled with {OPLS-AA}",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "14",
pages = "1529--1541",
day = "15",
month = nov,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20284",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:57 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Aug 2005",
}
@Article{Wu:2005:TSN,
author = "Hui-Yin Wu and Ajay Chaudhari and Shyi-Long Lee",
title = "Theoretical studies on nonlinear optical properties of
formaldehyde oligomers by ab initio and density
functional theory methods",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "15",
pages = "1543--1564",
day = "30",
month = nov,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20294",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:57 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 Sep 2005",
}
@Article{Chen:2005:ATA,
author = "Jianhan Chen and Wonpil Im and Charles L. {Brooks
III}",
title = "Application of torsion angle molecular dynamics for
efficient sampling of protein conformations",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "15",
pages = "1565--1578",
day = "30",
month = nov,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20293",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:57 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 Sep 2005",
}
@Article{Tafipolsky:2005:CRP,
author = "M. Tafipolsky and R. Schmid",
title = "Calculation of rotational partition functions by an
efficient {Monte Carlo} importance sampling technique",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "15",
pages = "1579--1591",
day = "30",
month = nov,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20298",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:57 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 Sep 2005",
}
@Article{Rungnim:2005:DFS,
author = "Chompoonut Rungnim and Vithaya Ruangpornvisuti",
title = "A density functional study of propylene glycol
conversion to propanal and propanone of various
acid-catalyzed reaction models: a water-addition
effect",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "15",
pages = "1592--1599",
day = "30",
month = nov,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20295",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:57 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "9 Sep 2005",
}
@Article{Choe:2005:EAC,
author = "Yoong-Kee Choe and Shigeru Nagase",
title = "Effect of the axial cysteine ligand on the electronic
structure and reactivity of high-valent {iron(IV)}
oxo-porphyrins {(Compound I)}: a theoretical study",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "15",
pages = "1600--1611",
day = "30",
month = nov,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20302",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:57 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "9 Sep 2005",
}
@Article{Park:2005:NSM,
author = "Sanghyun Park and Randall J. Radmer and Teri E. Klein
and Vijay S. Pande",
title = "A new set of molecular mechanics parameters for
hydroxyproline and its use in molecular dynamics
simulations of collagen-like peptides",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "15",
pages = "1612--1616",
day = "30",
month = nov,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20301",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:57 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 Sep 2005",
}
@Article{Jha:2005:FFV,
author = "Shantenu Jha and Peter V. Coveney and Charles A.
Laughton",
title = "Force field validation for nucleic acid simulations:
{Comparing} energies and dynamics of a {DNA}
dodecamer",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "15",
pages = "1617--1627",
day = "30",
month = nov,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20300",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:57 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 Sep 2005",
}
@Article{Rubensson:2005:SSM,
author = "Emanuel H. Rubensson and Pawe{\l} Sa{\l}ek",
title = "Systematic sparse matrix error control for linear
scaling electronic structure calculations",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "15",
pages = "1628--1637",
day = "30",
month = nov,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20315",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:57 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 Sep 2005",
}
@Article{Oakley:2005:LMP,
author = "Mark T. Oakley and Jonathan M. Garibaldi and Jonathan
D. Hirst",
title = "Lattice models of peptide aggregation: {Evaluation} of
conformational search algorithms",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "15",
pages = "1638--1646",
day = "30",
month = nov,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20306",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:57 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 Sep 2005",
}
@Article{Johnston:2005:FBD,
author = "Michael A. Johnston and Ignacio Fdez. Galv{\'a}n and
Jordi Vill{\`a}-Freixa",
title = "Framework-based design of a new all-purpose molecular
simulation application: the {Adun} simulator",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "15",
pages = "1647--1659",
day = "30",
month = nov,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20312",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:57 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 Sep 2005",
}
@Article{Kneller:2005:CUQ,
author = "G. R. Kneller",
title = "Comment on {``Using quaternions to calculate RMSD''
[J. Comp. Chem. {\bf 25}, 1849 (2004)]}",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "15",
pages = "1660--1662",
day = "30",
month = nov,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20296",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:57 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
note = "See \cite{Coutsias:2004:UQC} and reply
\cite{Coutsias:2005:RSL}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 Sep 2005",
}
@Article{Coutsias:2005:RSL,
author = "Evangelos A. Coutsias and Chaok Seok and Ken A. Dill",
title = "Rotational superposition and least squares: the {SVD}
and quaternions approaches yield identical results.
{Reply} to the preceding comment by {G. Kneller}",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "15",
pages = "1663--1665",
day = "30",
month = nov,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20316",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:57 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
note = "See \cite{Coutsias:2004:UQC,Kneller:2005:CUQ}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 Sep 2005",
}
@Article{Brooks:2005:E,
author = "Charles L. {Brooks III}",
title = "Editorial",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "16",
pages = "1667--1667",
month = dec,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20320",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:58 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "29 Sep 2005",
}
@Article{Case:2005:ABS,
author = "David A. Case and Thomas E. {Cheatham III} and Tom
Darden and Holger Gohlke and Ray Luo and Kenneth M.
{Merz Jr.} and Alexey Onufriev and Carlos Simmerling
and Bing Wang and Robert J. Woods",
title = "The {AMBER} biomolecular simulation programs",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "16",
pages = "1668--1688",
month = dec,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20290",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:58 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 Sep 2005",
}
@Article{Jorgensen:2005:MMO,
author = "William L. Jorgensen and Julian Tirado-Rives",
title = "Molecular modeling of organic and biomolecular systems
using {BOSS} and {MCPRO}",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "16",
pages = "1689--1700",
month = dec,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20297",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:58 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 Sep 2005",
}
@Article{VanDerSpoel:2005:GFF,
author = "David {Van Der Spoel} and Erik Lindahl and Berk Hess
and Gerrit Groenhof and Alan E. Mark and Herman J. C.
Berendsen",
title = "{GROMACS}: {Fast}, flexible, and free",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "16",
pages = "1701--1718",
month = dec,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20291",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:58 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
keywords = "GROMACS (Groningen MAchine for Chemical Simulation)",
onlinedate = "6 Oct 2005",
}
@Article{Christen:2005:GSB,
author = "Markus Christen and Philippe H. H{\"u}nenberger and
Dirk Bakowies and Riccardo Baron and Roland B{\"u}rgi
and Daan P. Geerke and Tim N. Heinz and Mika A.
Kastenholz and Vincent Kr{\"a}utler and Chris
Oostenbrink and Christine Peter and Daniel Trzesniak
and Wilfred F. van Gunsteren",
title = "The {GROMOS} software for biomolecular simulation:
{GROMOS05}",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "16",
pages = "1719--1751",
month = dec,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20303",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:58 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 Oct 2005",
}
@Article{Banks:2005:IMP,
author = "Jay L. Banks and Hege S. Beard and Yixiang Cao and Art
E. Cho and Wolfgang Damm and Ramy Farid and Anthony K.
Felts and Thomas A. Halgren and Daniel T. Mainz and Jon
R. Maple and Robert Murphy and Dean M. Philipp and
Matthew P. Repasky and Linda Y. Zhang and Bruce J.
Berne and Richard A. Friesner and Emilio Gallicchio and
Ronald M. Levy",
title = "Integrated {Modeling Program}, {Applied Chemical
Theory (IMPACT)}",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "16",
pages = "1752--1780",
month = dec,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20292",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:58 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 Oct 2005",
}
@Article{Phillips:2005:SMD,
author = "James C. Phillips and Rosemary Braun and Wei Wang and
James Gumbart and Emad Tajkhorshid and Elizabeth Villa
and Christophe Chipot and Robert D. Skeel and Laxmikant
Kal{\'e} and Klaus Schulten",
title = "Scalable molecular dynamics with {NAMD}",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "16",
pages = "1781--1802",
month = dec,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20289",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:58 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Oct 2005",
}
@Article{Anonymous:2005:EDS,
author = "Anonymous",
title = "Erratum: {David E. Shaw. ``A fast, scalable method for
the parallel evaluation of distance-limited pairwise
particle interactions'', Journal of Computational
Chemistry (2005) {\bf 26} (13) 1318--1328}",
journal = j-J-COMPUT-CHEM,
volume = "26",
number = "16",
pages = "1803--1803",
month = dec,
year = "2005",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20331",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:58 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
note = "See \cite{Shaw:2005:FSM}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Oct 2005",
}
@Article{Yang:2006:SPC,
author = "Zhong-Zhi Yang and Qiang Zhang",
title = "Study of peptide conformation in terms of the
{ABEEM\slash MM} method",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "1",
pages = "1--10",
day = "15",
month = jan,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20317",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:58 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 Oct 2005",
}
@Article{Eckert:2006:APB,
author = "Frank Eckert and Andreas Klamt",
title = "Accurate prediction of basicity in aqueous solution
with {COSMO-RS}",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "1",
pages = "11--19",
day = "15",
month = jan,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20309",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:58 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 Oct 2005",
}
@Article{Beke:2006:TRD,
author = "Tam{\'a}s Beke and Csaba Somlai and Andr{\'a}s
Perczel",
title = "Toward a rational design of $\beta$-peptide
structures",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "1",
pages = "20--38",
day = "15",
month = jan,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20299",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:58 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 Oct 2005",
}
@Article{Ma:2006:MCI,
author = "Jing Ma and Shuhua Li and Wei Li",
title = "A multireference configuration interaction method
based on the separated electron pair wave functions",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "1",
pages = "39--47",
day = "15",
month = jan,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20319",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:58 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "31 Oct 2005",
}
@Article{Watanabe:2006:RGB,
author = "Yoshihiro Watanabe and Hiroshi Tatewaki and Toshikatsu
Koga and Osamu Matsuoka",
title = "Relativistic {Gaussian} basis sets for molecular
calculations: {Fully} optimized single-family exponent
basis sets for {H Hg}",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "1",
pages = "48--52",
day = "15",
month = jan,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20313",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:58 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "31 Oct 2005",
}
@Article{Ueno-Noto:2006:RTS,
author = "Kaori Ueno-Noto and Miki Hara-Yokoyama and Keiko
Takano",
title = "Recognition of tandem sialic acid residues by {CD38}:
a theoretical study",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "1",
pages = "53--60",
day = "15",
month = jan,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20310",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:58 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "31 Oct 2005",
}
@Article{Haiduke:2006:ARAa,
author = "Roberto L. A. Haiduke and Alb{\'e}rico B. F. da
Silva",
title = "Accurate relativistic adapted {Gaussian} basis sets
for hydrogen through xenon without variational prolapse
and to be used with both uniform sphere and {Gaussian}
nucleus models",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "1",
pages = "61--71",
day = "15",
month = jan,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20321",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:58 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "31 Oct 2005",
}
@Article{Yu:2006:WRD,
author = "Zhiyun Yu and Matthew P. Jacobson and Richard A.
Friesner",
title = "What role do surfaces play in {GB} models? {A}
new-generation of surface-generalized {Born} model
based on a novel {Gaussian} surface for biomolecules",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "1",
pages = "72--89",
day = "15",
month = jan,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20307",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:58 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "31 Oct 2005",
}
@Article{Kurtulus:2006:ESC,
author = "Yasemin Kurtulus and Michael Gille{\ss}en and Richard
Dronskowski",
title = "Electronic structure, chemical bonding, and
finite-temperature magnetic properties of full
{Heusler} alloys",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "1",
pages = "90--102",
day = "15",
month = jan,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20308",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:58 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "31 Oct 2005",
}
@Article{Gregersen:2006:CSI,
author = "Brent A. Gregersen and Darrin M. York",
title = "A charge-scaling implementation of the variational
electrostatic projection method",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "1",
pages = "103--115",
day = "15",
month = jan,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20318",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:58 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Nov 2005",
}
@Article{Lopez:2006:CVE,
author = "Carlos Silva L{\'o}pez and Olalla Nieto Faza and
Susana L{\'o}pez Est{\'e}vez and Angel R. de Lera",
title = "Computation of vertical excitation energies of retinal
and analogs: {Scope} and limitations",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "1",
pages = "116--123",
day = "15",
month = jan,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20305",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:58 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Nov 2005",
}
@Article{Ma:2006:LBK,
author = "Hairong Ma and Martin Gruebele",
title = "Low barrier kinetics: {Dependence} on observables and
free energy surface",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "2",
pages = "125--134",
day = "30",
month = jan,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20311",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:59 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 Nov 2005",
}
@Article{vanWullen:2006:NIC,
author = "Christoph van W{\"u}llen",
title = "Numerical instabilities in the computation of
pseudopotential matrix elements",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "2",
pages = "135--141",
day = "30",
month = jan,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20325",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:59 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 Nov 2005",
}
@Article{Gourlaouen:2006:RGM,
author = "Christophe Gourlaouen and Jean-Philip Piquemal and
Trond Saue and Olivier Parisel",
title = "Revisiting the geometry of $nd^{10} (n + 1)s^0$
{[M(H$_2$O)]$^{p+}$} complexes using four-component
relativistic {DFT} calculations and scalar relativistic
correlated {CSOV} energy decompositions {(M$^{p+}$ =
Cu$^+$, Zn$^{2+}$, Ag$^+$, Cd$^{2+}$, Au$^+$,
Hg$^{2+}$)}",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "2",
pages = "142--156",
day = "30",
month = jan,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20329",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:59 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 Nov 2005",
}
@Article{Milet:2006:RNS,
author = "Anne Milet and Yves Gimbert and Andrew E. Greene",
title = "Reaction of nitrones with silyl ketene acetals: a
{DFT} study",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "2",
pages = "157--162",
day = "30",
month = jan,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20322",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:59 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 Nov 2005",
}
@Article{Falzon:2006:PSC,
author = "Chantal T. Falzon and Delano P. Chong and Feng Wang",
title = "Prediction of spectroscopic constants for diatomic
molecules in the ground and excited states using
time-dependent density functional theory",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "2",
pages = "163--173",
day = "30",
month = jan,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20330",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:59 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 Nov 2005",
}
@Article{Rivalta:2006:MAC,
author = "Ivan Rivalta and Nino Russo and Emilia Sicilia",
title = "Methane activation by chromium oxide cations in the
gas phase: a theoretical study",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "2",
pages = "174--187",
day = "30",
month = jan,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20335",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:59 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Dec 2005",
}
@Article{Suvire:2006:DFC,
author = "Fernando D. Suvire and Luis N. Santagata and Jos{\'e}
A. Bombasaro and Ricardo D. Enriz",
title = "Dynamics of flexible cycloalkanes. {Ab} initio and
{DFT} study of the conformational energy hypersurface
of cyclononane",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "2",
pages = "188--202",
day = "30",
month = jan,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20328",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:59 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Dec 2005",
}
@Article{Hu:2006:MCS,
author = "Jie Hu and Ao Ma and Aaron R. Dinner",
title = "{Monte Carlo} simulations of biomolecules: the {MC}
module in {CHARMM}",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "2",
pages = "203--216",
day = "30",
month = jan,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20327",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:59 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Dec 2005",
}
@Article{Alves-Santos:2006:ASD,
author = "Marcelo Alves-Santos and Liliana Y. A. D{\'a}vila and
Helena M. Petrilli and Rodrigo B. Capaz and
Mar{\'\i}lia J. Caldas",
title = "Application of standard {DFT} theory for nonbonded
interactions in soft matter: {Prototype} study of
poly-para-phenylene",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "2",
pages = "217--227",
day = "30",
month = jan,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20326",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:59 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Dec 2005",
}
@Article{Lim:2006:TST,
author = "Chultack Lim and Hee Soon Lee and Young-Woo Kwak and
Cheol Ho Choi",
title = "A theoretical study of thermal [1,3]-sigmatropic
rearrangements of 3-trimethylsilyl-1-pyrazoline:
{Concerted} vs. stepwise mechanisms",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "2",
pages = "228--237",
day = "30",
month = jan,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20324",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:59 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Dec 2005",
}
@Article{Alonso:2006:PMM,
author = "Jos{\'e} Luis Alonso and Pablo Echenique",
title = "A physically meaningful method for the comparison of
potential energy functions",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "2",
pages = "238--252",
day = "30",
month = jan,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20337",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:59 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Dec 2005",
}
@Article{Rabone:2006:IPM,
author = "J. A. L. Rabone and N. H. {De Leeuw}",
title = "Interatomic potential models for natural apatite
crystals: {Incorporating} strontium and the
lanthanides",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "2",
pages = "253--266",
day = "30",
month = jan,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20323",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:59 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Dec 2005",
}
@Article{Wu:2006:ESM,
author = "Zhijian Wu",
title = "Electronic structures of $3 d$-metal mononitrides",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "3",
pages = "267--276",
month = feb,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20314",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:59 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 Dec 2005",
}
@Article{Ekanayake:2006:ABD,
author = "Kaushalya S. Ekanayake and Pierre R. Lebreton",
title = "Activation barriers for {DNA} alkylation by
carcinogenic methane diazonium ions",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "3",
pages = "277--286",
month = feb,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20334",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:59 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 Dec 2005",
}
@Article{Bil:2006:HRH,
author = "Andrzej Bil and Zdzis{\l}aw Latajka",
title = "The hydroperoxy radical as a hydrogen bond acceptor.
{HOO HCl} complexes --- ab initio study",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "3",
pages = "287--295",
month = feb,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20333",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:59 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Dec 2005",
}
@Article{Tokmachev:2006:EGF,
author = "A. M. Tokmachev and R. Dronskowski",
title = "Electron group functions for the analysis of the
electronic structures of molecules",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "3",
pages = "296--308",
month = feb,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20336",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:59 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Dec 2005",
}
@Article{Sklenar:2006:UIC,
author = "Heinz Sklenar and Daniel W{\"u}stner and Remo Rohs",
title = "Using internal and collective variables in {Monte
Carlo} simulations of nucleic acid structures: {Chain}
breakage\slash closure algorithm and associated
{Jacobians}",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "3",
pages = "309--315",
month = feb,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20345",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:59 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Dec 2005",
}
@Article{Wassenaar:2006:EBS,
author = "Tsjerk A. Wassenaar and Alan E. Mark",
title = "The effect of box shape on the dynamic properties of
proteins simulated under periodic boundary conditions",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "3",
pages = "316--325",
month = feb,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20341",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:59 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Dec 2005",
}
@Article{Fossgaard:2006:SSM,
author = "Eirik Fossg{\aa}rd and Kenneth Ruud",
title = "Superlinear scaling in master-slave quantum chemical
calculations using in-core storage of two-electron
integrals",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "3",
pages = "326--333",
month = feb,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20343",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:59 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Dec 2005",
}
@Article{Bharatam:2006:TSE,
author = "Prasad V. Bharatam and Pansy Iqbal",
title = "Theoretical studies on electron delocalization in
diaminoguanidine",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "3",
pages = "334--343",
month = feb,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20338",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:59 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Dec 2005",
}
@Article{Cuesta:2006:SMN,
author = "Inmaculada Garc{\'\i}a Cuesta and Alfredo M. J.
S{\'a}nchez {De Mer{\'a}s} and Paolo Lazzeretti",
title = "Structure, magnetizability, and nuclear magnetic
shielding tensors of bis-heteropentalenes. {IV}.
{Dihydrophospholophosphole} isomers",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "3",
pages = "344--351",
month = feb,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20349",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:59 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Dec 2005",
}
@Article{Dudley:2006:PCP,
author = "Timothy J. Dudley and Ryan M. Olson and Michael W.
Schmidt and Mark S. Gordon",
title = "Parallel coupled perturbed {CASSCF} equations and
analytic {CASSCF} second derivatives",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "3",
pages = "352--362",
month = feb,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20350",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:59 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Dec 2005",
}
@Article{Wang:2006:GRM,
author = "Jian Wang and Yi-Hong Ding and Gong-Bing Wu and
Chia-Chung Sun",
title = "Gaseous reaction mechanism of {C$_2$F} radical with
water",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "3",
pages = "363--367",
month = feb,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20352",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:59 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Dec 2005",
}
@Article{Fu:2006:CMT,
author = "Ke-Xiang Fu and Quan Zhu and Xiang-Yuan Li and Zhen
Gong and Jian-Yi Ma and Rong-Xing He",
title = "Continuous medium theory for nonequilibrium solvation:
{IV}. {Solvent} reorganization energy of electron
transfer based on conductor-like screening model",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "3",
pages = "368--374",
month = feb,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20347",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:59 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Dec 2005",
}
@Article{Hom:2006:SAF,
author = "Geoffrey K. Hom and Stephen L. Mayo",
title = "A search algorithm for fixed-composition protein
design",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "3",
pages = "375--378",
month = feb,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20346",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:59 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Dec 2005",
}
@Article{Okumura:2006:MME,
author = "Hisashi Okumura and Yuko Okamoto",
title = "Multibaric--multithermal ensemble molecular dynamics
simulations",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "3",
pages = "379--395",
month = feb,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20351",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:59 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 Dec 2005",
}
@Article{Varekova:2006:OPI,
author = "R. Svobodov{\'a} Va{\v{r}}ekov{\'a} and J.
Ko{\v{c}}a",
title = "Optimized and parallelized implementation of the
electronegativity equalization method and the atom-bond
electronegativity equalization method",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "3",
pages = "396--405",
month = feb,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20344",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:59 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 Dec 2005",
}
@Article{Ishimura:2006:NPA,
author = "Kazuya Ishimura and Peter Pulay and Shigeru Nagase",
title = "A new parallel algorithm of {MP2} energy
calculations",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "4",
pages = "407--413",
month = mar,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20348",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:59 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Jan 2006",
}
@Article{Rapallo:2006:AUS,
author = "Arnaldo Rapallo",
title = "An algorithm for the uniform sampling of iso-energy
surfaces and for the calculation of microcanonical
averages",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "4",
pages = "414--425",
month = mar,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20342",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:59 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Jan 2006",
}
@Article{Nakashima:2006:RBF,
author = "Hiroyuki Nakashima and Jun-Ya Hasegawa and Hiroshi
Nakatsuji",
title = "On the reversible {O$_2$} binding of the
{Fe--porphyrin} complex",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "4",
pages = "426--433",
month = mar,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20339",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:59 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Jan 2006",
}
@Article{Manninen:2006:SGB,
author = "Pekka Manninen and Juha Vaara",
title = "Systematic {Gaussian} basis-set limit using
completeness-optimized primitive sets. {A} case for
magnetic properties",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "4",
pages = "434--445",
month = mar,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20358",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:59 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Jan 2006",
}
@Article{Merzel:2006:NFF,
author = "Franci Merzel and Milan Hodo{\v{s}}{\v{c}}ek and
Du{\v{s}}anka Jane{\v{z}}i{\v{c}} and Alain Sanson",
title = "New force field for calcium binding sites in
annexin--membrane complexes",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "4",
pages = "446--452",
month = mar,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20340",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:59 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 Jan 2006",
}
@Article{Yoshida:2006:NMD,
author = "Norio Yoshida and Fumio Hirata",
title = "A new method to determine electrostatic potential
around a macromolecule in solution from molecular wave
functions",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "4",
pages = "453--462",
month = mar,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20356",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:59 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 Jan 2006",
}
@Article{Sekiya:2006:RCB,
author = "Masahiro Sekiya and Takeshi Noro and Eisaku Miyoshi
and You Osanai and Toshikatsu Koga",
title = "Relativistic correlating basis sets for lanthanide
atoms from {Ce} to {Lu}",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "4",
pages = "463--470",
month = mar,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20357",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:59 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 Jan 2006",
}
@Article{Nakamura:2006:TPA,
author = "Hideaki Nakamura and Masaru Aniya",
title = "Thermodynamic properties of {Ag$_2$OB$_2$O$_3$}
glasses by a modified scale-transformed energy space
sampling {Monte Carlo} method",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "4",
pages = "471--477",
month = mar,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20355",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:59 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 Jan 2006",
}
@Article{Xiao:2006:UPA,
author = "Xuan Xiao and Shi-Huang Shao and Zheng-De Huang and
Kuo-Chen Chou",
title = "Using pseudo amino acid composition to predict protein
structural classes: {Approached} with complexity
measure factor",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "4",
pages = "478--482",
month = mar,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20354",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:59 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 Jan 2006",
}
@Article{Geudtner:2006:PDC,
author = "Gerald Geudtner and Florian Janetzko and Andreas M.
K{\"o}ster and Alberto Vela and Patrizia Calaminici",
title = "Parallelization of the {deMon2k} code",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "4",
pages = "483--490",
month = mar,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20361",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:59 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 Jan 2006",
}
@Article{Waller:2006:HDF,
author = "Mark P. Waller and Arturo Robertazzi and James A.
Platts and David E. Hibbs and Peter A. Williams",
title = "Hybrid density functional theory for $\pi$-stacking
interactions: {Application} to benzenes, pyridines, and
{DNA} bases",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "4",
pages = "491--504",
month = mar,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20363",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:59 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Jan 2006",
}
@Article{Wang:2006:TSS,
author = "Qiang Wang and Yi-Hong Ding and Hong-Bin Xie and
Chia-Chung Sun",
title = "Theoretical study on structures and stabilities of
{[H,Ge,C,N]}",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "4",
pages = "505--514",
month = mar,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20364",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:59 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Jan 2006",
}
@Article{Fornili:2006:SSL,
author = "Arianna Fornili and Yohann Moreau and Maurizio Sironi
and Xavier Assfeld",
title = "On the suitability of strictly localized orbitals for
hybrid {QM\slash MM} calculations",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "4",
pages = "515--523",
month = mar,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20366",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:59 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Jan 2006",
}
@Article{Oliva:2006:CSL,
author = "Josep M. Oliva and Luis Serrano-Andr{\'e}s",
title = "A computational study of the lowest singlet and
triplet states of neutral and dianionic 1,2-substituted
icosahedral and octahedral $o$-carboranes",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "4",
pages = "524--535",
month = mar,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20359",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:59 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 Jan 2006",
}
@Article{Liu:2006:MCH,
author = "Min Hsien Liu and Cheng Chen",
title = "Modified calculations of hydrocarbon thermodynamic
properties",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "5",
pages = "537--544",
day = "15",
month = apr,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20353",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:00 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "3 Feb 2006",
}
@Article{Xie:2006:YRM,
author = "Hong-Bin Xie and Yi-Hong Ding and Chia-Chung Sun",
title = "Ylidic radical--molecule reactions",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "5",
pages = "545--551",
day = "15",
month = apr,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20362",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:00 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 Feb 2006",
}
@Article{Basilevsky:2006:CHF,
author = "Mikhail V. Basilevsky and Igor V. Leontyev and Sofia
V. Luschekina and Olga A. Kondakova and Vladimir B.
Sulimov",
title = "Computation of hydration free energies of organic
solutes with an implicit water model",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "5",
pages = "552--570",
day = "15",
month = apr,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20332",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:00 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 Feb 2006",
}
@Article{Bohm:2006:CEF,
author = "Stanislav B{\"o}hm and Otto Exner",
title = "Are calculated enthalpies of formation sometimes more
reliable than experimental? {A} test on alkyl
substituted benzoic acids",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "5",
pages = "571--577",
day = "15",
month = apr,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20368",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:00 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "9 Feb 2006",
}
@Article{Yang:2006:MSC,
author = "Li-Ming Yang and Yi-Hong Ding and Qiang Wang and
Chia-Chung Sun",
title = "Monosilicon-substituted cyanoacetylene: a
computational study",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "5",
pages = "578--595",
day = "15",
month = apr,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20365",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:00 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "9 Feb 2006",
}
@Article{Alcoba:2006:OLC,
author = "Diego R. Alcoba and Luis Lain and Alicia Torre and
Roberto C. Bochicchio",
title = "An orbital localization criterion based on the theory
of ``fuzzy'' atoms",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "5",
pages = "596--608",
day = "15",
month = apr,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20373",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:00 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "9 Feb 2006",
}
@Article{Fiorentino:2006:SVD,
author = "Anna Fiorentino and Deepangi Pandit and Kathleen M.
Gilbert and Milind Misra and Rose Dios and Carol A.
Venanzi",
title = "Singular value decomposition of torsional angles of
analogs of the dopamine reuptake inhibitor {GBR}
12909",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "5",
pages = "609--620",
day = "15",
month = apr,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20371",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:00 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "9 Feb 2006",
}
@Article{Gianese:2006:CPI,
author = "Giulio Gianese and Stefano Pascarella",
title = "A consensus procedure improving solvent accessibility
prediction",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "5",
pages = "621--626",
day = "15",
month = apr,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20370",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:00 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "9 Feb 2006",
}
@Article{Cassam-Chenai:2006:VMF,
author = "P. Cassam-Chena{\"\i} and J. Li{\'e}vin",
title = "The {VMFCI} method: a flexible tool for solving the
molecular vibration problem",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "5",
pages = "627--640",
day = "15",
month = apr,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20374",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:00 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "9 Feb 2006",
}
@Article{Xie:2006:RRC,
author = "Hong-Bin Xie and Yi-Hong Ding and Chia-Chung Sun",
title = "Radical reaction {C$_3$H + NO}: a mechanistic study",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "5",
pages = "641--660",
day = "15",
month = apr,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20367",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:00 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 Feb 2006",
}
@Article{Zhang:2006:TMS,
author = "Jia-Xu Zhang and Ze-Sheng Li and Jing-Yao Liu and
Chia-Chung Sun",
title = "Theoretical mechanistic study on the radical-molecule
reaction of {CHCl$_2$ \slash CCl$_3$} with {NO$_2$}",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "5",
pages = "661--671",
day = "15",
month = apr,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20380",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:00 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 Feb 2006",
}
@Article{Hugosson:2006:CTS,
author = "H{\aa}kan W. Hugosson and Alessandro Laio and Patrick
Maurer and Ursula Rothlisberger",
title = "A comparative theoretical study of dipeptide solvation
in water",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "5",
pages = "672--684",
day = "15",
month = apr,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20360",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:00 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Feb 2006",
}
@Article{Du:2006:HML,
author = "Qi-Shi Du and Da-Peng Li and Wen-Zhang He and Kuo-Chen
Chou",
title = "Heuristic molecular lipophilicity potential {(HMLP)}:
{Lipophilicity} and hydrophilicity of amino acid side
chains",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "6",
pages = "685--692",
day = "30",
month = apr,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20369",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:00 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Feb 2006",
}
@Article{Vemparala:2006:ICI,
author = "Satyavani Vemparala and Ivaylo Ivanov and Vojislava
Pophristic and Katrin Spiegel and Michael L. Klein",
title = "Ab initio calculations of intramolecular parameters
for a class of arylamide polymers",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "6",
pages = "693--700",
day = "30",
month = apr,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20382",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:00 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Feb 2006",
}
@Article{Seno:2006:ATS,
author = "Yasunobu Seno",
title = "Allostery of the two-state model of hemoglobin studied
by {ECEPP} energy minimization",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "6",
pages = "701--710",
day = "30",
month = apr,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20385",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:00 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "2 Mar 2006",
}
@Article{Shi:2006:DEP,
author = "Chunsheng Shi and Masahiko Morinaga",
title = "Doping effects on proton incorporation and conduction
in {SrZrO$_3$}",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "6",
pages = "711--718",
day = "30",
month = apr,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20381",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:00 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "2 Mar 2006",
}
@Article{Chocholousova:2006:BAR,
author = "Jana Chocholou{\v{s}}ov{\'a} and Michael Feig",
title = "Balancing an accurate representation of the molecular
surface in generalized {Born} formalisms with
integrator stability in molecular dynamics
simulations",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "6",
pages = "719--729",
day = "30",
month = apr,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20387",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:00 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 Mar 2006",
}
@Article{Chien:2006:SSS,
author = "Siu-Hung Chien and Peter M. W. Gill",
title = "{SG-0}: a small standard grid for {DFT} quadrature on
large systems",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "6",
pages = "730--739",
day = "30",
month = apr,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20383",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:00 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 Mar 2006",
}
@Article{Borowski:2006:EDC,
author = "Tomasz Borowski and Ewa Broclawik and Christopher J.
Schofield and Per E. M. Siegbahn",
title = "Epimerization and desaturation by carbapenem synthase
{(CarC)}. {A} hybrid {DFT} study",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "6",
pages = "740--748",
day = "30",
month = apr,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20384",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:00 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 Mar 2006",
}
@Article{Yu:2006:TSS,
author = "Guang-Tao Yu and Xu-Ri Huang and Yi-Hong Ding and
Chia-Chung Sun and Au-Chin Tang",
title = "Theoretical study on the {[Si, C, N, O]} potential
energy surface",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "6",
pages = "749--761",
day = "30",
month = apr,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20376",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:00 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "8 Mar 2006",
}
@Article{Penotti:2006:OOC,
author = "Fabio E. Penotti",
title = "Orbital-orthogonality constraints and basis-set
optimization",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "6",
pages = "762--772",
day = "30",
month = apr,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20379",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:00 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "8 Mar 2006",
}
@Article{Roy:2006:ATC,
author = "Ram Kinkar Roy and V. Usha and Bhisma K. Patel and
Kimihiko Hirao",
title = "Acetalization and thioacetalization of cabonyl
compounds: a case study based on global and local
electrophilicity descriptors",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "6",
pages = "773--780",
day = "30",
month = apr,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20377",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:00 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "8 Mar 2006",
}
@Article{Wang:2006:SBO,
author = "Zhi-Xiang Wang and Wei Zhang and Chun Wu and Hongxing
Lei and Piotr Cieplak and Yong Duan",
title = "Strike a balance: {Optimization} of backbone torsion
parameters of {AMBER} polarizable force field for
simulations of proteins and peptides",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "6",
pages = "781--790",
day = "30",
month = apr,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20386",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:00 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
note = "See erratum \cite{Anonymous:2006:EZX}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "8 Mar 2006",
}
@Article{Pristovsek:2006:SAP,
author = "Primo{\v{z}} Pristov{\v{s}}ek and Lorella Franzoni",
title = "Stereospecific assignments of protein {NMR} resonances
based on the tertiary structure and {$2$D\slash $3$D
NOE} data",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "6",
pages = "791--797",
day = "30",
month = apr,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20389",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:00 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "8 Mar 2006",
}
@Article{Wu:2006:DDS,
author = "Li-Cheng Wu and Jorng-Tzong Horng and Shir-Ly Huang
and Hsien-Da Huang and Baw-Jhiune Liu",
title = "Detection of discriminative sequence motifs in
proteins obtained from prokaryotes grown at various
temperatures",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "6",
pages = "798--808",
day = "30",
month = apr,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20391",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:00 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Mar 2006",
}
@Article{Bao:2006:TSR,
author = "Peng Bao and Zhong-Heng Yu",
title = "Theoretical studies on the role of $\pi$-electron
delocalization in determining the conformation of
{$N$}-benzylideneaniline with three types of {LMO}
basis sets",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "7",
pages = "809--824",
month = may,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20390",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:00 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Mar 2006",
}
@Article{Moon:2006:CQC,
author = "Seongho Moon and David A. Case",
title = "A comparison of quantum chemical models for
calculating {NMR} shielding parameters in peptides:
{Mixed} basis set and {ONIOM} methods combined with a
complete basis set extrapolation",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "7",
pages = "825--836",
month = may,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20388",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:00 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Mar 2006",
}
@Article{Fuchs:2006:NMP,
author = "Jean-Fran{\c{c}}ois Fuchs and Hristo Nedev and David
Poger and Michel Ferrand and Val{\'e}rie Brenner and
Jean-Pierre Dognon and Serge Crouzy",
title = "New model potentials for {sulfur--copper(I)} and
{sulfur--mercury(II)} interactions in proteins: {From}
ab initio to molecular dynamics",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "7",
pages = "837--856",
month = may,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20392",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:00 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Mar 2006",
}
@Article{Zhou:2006:CSG,
author = "Yu Zhou and Chris Oostenbrink and Aldo Jongejan and
Wilfred F. {Van Gunsteren} and Wilfred R. Hagen and
Simon W. {De Leeuw} and Jaap A. Jongejan",
title = "Computational study of ground-state chiral induction
in small peptides: {Comparison} of the relative
stability of selected amino acid dimers and oligomers
in homochiral and heterochiral combinations",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "7",
pages = "857--867",
month = may,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20378",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:00 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Mar 2006",
}
@Article{Pogliani:2006:HPM,
author = "Lionello Pogliani",
title = "The hydrogen perturbation in molecular connectivity
computations",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "7",
pages = "868--882",
month = may,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20375",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:00 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Mar 2006",
}
@Article{Jin:2006:RMC,
author = "Lin Jin and Yi-Hong Ding and Jian Wang and Chia-Chung
Sun",
title = "Reaction mechanism of the {CCN} radical with nitric
oxide",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "7",
pages = "883--893",
month = may,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20396",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:00 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 Mar 2006",
}
@Article{Zhang:2006:TSM,
author = "Jia-Xu Zhang and Ze-Sheng Li and Jing-Yao Liu and
Chia-Chung Sun",
title = "Theoretical study on the mechanism of the {CH$_2$F +
NO$_2$} reaction",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "7",
pages = "894--905",
month = may,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20397",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:00 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 Mar 2006",
}
@Article{Ohno:2006:LSM,
author = "Kazuki Ohno and Minoru Sakurai",
title = "Linear-scaling molecular orbital calculations for the
{pKa} values of ionizable residues in proteins",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "7",
pages = "906--916",
month = may,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20372",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:00 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 Mar 2006",
}
@Article{Nakai:2006:EDA,
author = "Hiromi Nakai and Yasuaki Kikuchi",
title = "Energy density analysis of cluster size dependence of
surface--molecule interactions {(II)}: {Formate}
adsorption onto a {Cu(111)} surface",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "8",
pages = "917--925",
month = jun,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20394",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:01 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 Mar 2006",
}
@Article{VanLenthe:2006:SSC,
author = "J. H. {Van Lenthe} and R. Zwaans and H. J. J. {Van
Dam} and M. F. Guest",
title = "Starting {SCF} calculations by superposition of atomic
densities",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "8",
pages = "926--932",
month = jun,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20393",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:01 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Mar 2006",
}
@Article{Xie:2006:TSI,
author = "Ju Xie and Dacheng Feng and Shengyu Feng",
title = "Theoretical study on the isomeric structures and the
stability of silylenoid {(Tsi)Cl$_2$SiLi (Tsi =
C(SiMe$_3$)$_3$)}",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "8",
pages = "933--940",
month = jun,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20395",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:01 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Mar 2006",
}
@Article{Zhou:2006:RCP,
author = "Shiqi Zhou",
title = "Rapidly convergent procedure to solve the density
profile equation in the classical density functional
theory",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "8",
pages = "941--947",
month = jun,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20401",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:01 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Apr 2006",
}
@Article{Fukuzawa:2006:III,
author = "Kaori Fukuzawa and Yuto Komeiji and Yuji Mochizuki and
Akifumi Kato and Tatsuya Nakano and Shigenori Tanaka",
title = "Intra- and intermolecular interactions between
cyclic-{AMP} receptor protein and {DNA}: ab initio
fragment molecular orbital study",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "8",
pages = "948--960",
month = jun,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20399",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:01 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Apr 2006",
}
@Article{Darowicki:2006:JTF,
author = "K. Darowicki and W. Felisiak",
title = "On the joint time-frequency characteristics of
chemical oscillations",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "8",
pages = "961--965",
month = jun,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20405",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:01 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Apr 2006",
}
@Article{Carvalho:2006:DBA,
author = "Alexandra T. P. Carvalho and P. A. Fernandes and Maria
J. Ramos",
title = "Determination of the {$\Delta$pKa} between the active
site cysteines of thioredoxin and {DsbA}",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "8",
pages = "966--975",
month = jun,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20404",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:01 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Apr 2006",
}
@Article{Fedorov:2006:PCM,
author = "Dmitri G. Fedorov and Kazuo Kitaura and Hui Li and Jan
H. Jensen and Mark S. Gordon",
title = "The polarizable continuum model {(PCM)} interfaced
with the fragment molecular orbital method {(FMO)}",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "8",
pages = "976--985",
month = jun,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20406",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:01 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 Apr 2006",
}
@Article{Li:2006:RCS,
author = "Zhi-Ru Li and Fang-Fang Wang and Di Wu and Ying Li and
Wei Chen and Xiao-Ying Sun and Feng Long Gu and Yuriko
Aoki",
title = "Royal crown-shaped electride {Li$_3$--N$_3$--Be}
containing two superatoms: New knowledge on
aromaticity",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "8",
pages = "986--993",
month = jun,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20408",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:01 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 Apr 2006",
}
@Article{Anonymous:2006:EZX,
author = "Anonymous",
title = "Erratum: {Zhi-Xiang Wang, Wei Zhang, Chun Wu, Hongxing
Lei, Piotr Cieplak, Yong Duan, ``Strike a balance:
Optimization of backbone torsion parameters of AMBER
polarizable force field for simulations of proteins and
peptides'', Journal of Computational Chemistry (2006)
{\bf 27}(6) 781--790}",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "8",
pages = "994--994",
month = jun,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20418",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:01 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
note = "See \cite{Wang:2006:SBO}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 Apr 2006",
}
@Article{Cervellino:2006:EEF,
author = "Antonio Cervellino and Cinzia Giannini and Antonietta
Guagliardi",
title = "On the efficient evaluation of {Fourier} patterns for
nanoparticles and clusters",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "9",
pages = "995--1008",
day = "15",
month = jul,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20407",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:01 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Apr 2006",
}
@Article{Flores-Moreno:2006:HNE,
author = "Roberto Flores-Moreno and Rodrigo J. Alvarez-Mendez
and Alberto Vela and Andreas M. K{\"o}ster",
title = "Half-numerical evaluation of pseudopotential
integrals",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "9",
pages = "1009--1019",
day = "15",
month = jul,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20410",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:01 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 Apr 2006",
}
@Article{Lee:2006:ABS,
author = "Tzong-Yi Lee and Jorng-Tzong Horng and Hsueh-Fen Juan
and Hsien-Da Huang and Li-Cheng Wu and Meng-Fong Tsai
and Hsuan-Cheng Huang",
title = "An agent-based system to discover protein--protein
interactions, identify protein complexes and proteins
with multiple peptide mass fingerprints",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "9",
pages = "1020--1032",
day = "15",
month = jul,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20417",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:01 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Apr 2006",
}
@Article{Kosmopoulou:2006:CEL,
author = "Aggeliki Kosmopoulou and Metaxia Vlassi and
Athanassios Stavrakoudis and Constantinos Sakarellos
and Maria Sakarellos-Daitsiotis",
title = "{T}-cell epitopes of the {La\slash SSB} autoantigen:
{Prediction} based on the homology modeling of
{HLA-DQ2\slash DQ7} with the insulin-{B peptide\slash
HLA-DQ8} complex",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "9",
pages = "1033--1044",
day = "15",
month = jul,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20422",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:01 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Apr 2006",
}
@Article{Zhu:2006:IPE,
author = "Hua Zhu and Yong Guo and Ying Xue and Daiqian Xie",
title = "Ab initio potential energy surface and predicted
microwave spectra for {Ar\bond{}OCS} dimer and
structures of {Ar$_n$\bond{}OCS} ($n = 2$--$14$)
clusters",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "9",
pages = "1045--1053",
day = "15",
month = jul,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20421",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:01 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Apr 2006",
}
@Article{Musch:2006:DMN,
author = "Patrick Musch and Bernd Engels",
title = "{DIESEL--MP2}: a new program to perform large-scale
multireference-{MP2} computations",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "10",
pages = "1055--1062",
day = "30",
month = jul,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20416",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:01 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "9 May 2006",
}
@Article{Whitten:2006:EFD,
author = "Andrew E. Whitten and Joshua J. McKinnon and Mark A.
Spackman",
title = "Electric field-derived point charges to mimic the
electrostatics in molecular crystals",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "10",
pages = "1063--1070",
day = "30",
month = jul,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20419",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:01 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "9 May 2006",
}
@Article{Allen:2006:DPE,
author = "Benjamin D. Allen and Stephen L. Mayo",
title = "Dramatic performance enhancements for the {FASTER}
optimization algorithm",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "10",
pages = "1071--1075",
day = "30",
month = jul,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20420",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:01 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "9 May 2006",
}
@Article{Echenique:2006:DSA,
author = "Pablo Echenique and J. L. Alonso",
title = "Definition of {Systematic, Approximately Separable,
and Modular Internal Coordinates (SASMIC)} for
macromolecular simulation",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "10",
pages = "1076--1087",
day = "30",
month = jul,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20424",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:01 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "9 May 2006",
}
@Article{Jug:2006:ASZ,
author = "Karl Jug and Viatcheslav A. Tikhomirov",
title = "Anion substitution in zinc chalcogenides",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "10",
pages = "1088--1092",
day = "30",
month = jul,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20415",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:01 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 May 2006",
}
@Article{Venkatesan:2006:JTP,
author = "T. S. Venkatesan and K. Deepika and S. Mahapatra",
title = "The {Jahn--Teller} and pseudo-{Jahn--Teller} effects
in the anion photoelectron spectroscopy of {B$_3$}
cluster",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "10",
pages = "1093--1100",
day = "30",
month = jul,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20423",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:01 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 May 2006",
}
@Article{Rocha:2006:RRA,
author = "Gerd B. Rocha and Ricardo O. Freire and Alfredo M.
Simas and James J. P. Stewart",
title = "{RM1}: a reparameterization of {AM1} for {H}, {C},
{N}, {O}, {P}, {S}, {F}, {Cl}, {Br}, and {I}",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "10",
pages = "1101--1111",
day = "30",
month = jul,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20425",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:01 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 May 2006",
}
@Article{Li:2006:RCV,
author = "Genyuan Li and Herschel Rabitz",
title = "Ratio control variate method for efficiently
determining high-dimensional model representations",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "10",
pages = "1112--1118",
day = "30",
month = jul,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20435",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:01 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 May 2006",
}
@Article{Liu:2006:RPS,
author = "Liwei Liu and Tianming Wang",
title = "{$2$D} representation of protein secondary structure
sequences and its applications",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "11",
pages = "1119--1124",
month = aug,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20430",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:01 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 May 2006",
}
@Article{Hemmateenejad:2006:APB,
author = "Bahram Hemmateenejad and Ramin Miri and Mohammad A.
Safarpour and Ahmad R. Mehdipour",
title = "Accurate prediction of the blood--brain partitioning
of a large set of solutes using ab initio calculations
and genetic neural network modeling",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "11",
pages = "1125--1135",
month = aug,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20437",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:01 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 May 2006",
}
@Article{Jang:2006:MPC,
author = "Hyunbum Jang and Thomas B. Woolf",
title = "Multiple pathways in conformational transitions of the
alanine dipeptide: an application of dynamic importance
sampling",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "11",
pages = "1136--1141",
month = aug,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20444",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:01 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 May 2006",
}
@Article{Agostini:2006:GSA,
author = "Flavia P. Agostini and Diogo {De O. Soares-Pinto} and
Marcelo A. Moret and Carla Osthoff and Pedro G.
Pascutti",
title = "Generalized simulated annealing applied to protein
folding studies",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "11",
pages = "1142--1155",
month = aug,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20428",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:01 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 May 2006",
}
@Article{Infante:2006:QMS,
author = "Ivan Infante and Bas van Stralen and Lucas Visscher",
title = "A {QM\slash MM} study on the aqueous solvation of the
tetrahydroxouranylate {[UO$_2$ (OH)$_4$]$^{2-}$}
complex ion",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "11",
pages = "1156--1162",
month = aug,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20434",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:01 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 May 2006",
}
@Article{Krautler:2006:MTS,
author = "Vincent Kr{\"a}utler and Philippe H. H{\"u}nenberger",
title = "A multiple time step algorithm compatible with a large
number of distance classes and an arbitrary distance
dependence of the time step size for the fast
evaluation of nonbonded interactions in molecular
simulations",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "11",
pages = "1163--1176",
month = aug,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20436",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:01 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "31 May 2006",
}
@Article{Djurdjevic:2006:IPF,
author = "Dusan P. Djurdjevic and Mark J. Biggs",
title = "Ab initio protein fold prediction using evolutionary
algorithms: {Influence} of design and control
parameters on performance",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "11",
pages = "1177--1195",
month = aug,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20440",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:01 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "2 Jun 2006",
}
@Article{Liao:2006:CPB,
author = "Bo Liao and Xuyu Xiang and Wen Zhu",
title = "Coronavirus phylogeny based on {$2$D} graphical
representation of {DNA} sequence",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "11",
pages = "1196--1202",
month = aug,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20439",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:01 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "2 Jun 2006",
}
@Article{Galano:2006:NAC,
author = "Annia Galano and J. Ra{\'u}l Alvarez-Idaboy",
title = "A new approach to counterpoise correction to {BSSE}",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "11",
pages = "1203--1210",
month = aug,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20438",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:01 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "2 Jun 2006",
}
@Article{Ferrari:2006:SPS,
author = "E. S. Ferrari and R. C. Burton and R. J. Davey and A.
Gavezzotti",
title = "Simulation of phase separation in alcohol\slash water
mixtures using two-body force field and standard
molecular dynamics",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "11",
pages = "1211--1219",
month = aug,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20433",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:01 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 Jun 2006",
}
@Article{Frenking:2006:F,
author = "Gernot Frenking and Max C. Holthausen",
title = "Foreword",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "12",
pages = "1221--1222",
month = sep,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20445",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:02 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "9 Jun 2006",
}
@Article{Herrmann:2006:SSP,
author = "Carmen Herrmann and Lian Yu and Markus Reiher",
title = "Spin states in polynuclear clusters: The
{[Fe$_2$O$_2$]} core of the methane monooxygenase
active site",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "12",
pages = "1223--1239",
month = sep,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20409",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:02 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "9 Jun 2006",
}
@Article{Estiu:2006:QMM,
author = "Guillermina Estiu and Dimas Su{\'a}rez and Kenneth M.
Merz",
title = "Quantum mechanical and molecular dynamics simulations
of ureases and {Zn} $\beta$-lactamases",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "12",
pages = "1240--1262",
month = sep,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20411",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:02 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Jun 2006",
}
@Article{Atanasov:2006:DMC,
author = "Mihail Atanasov and Peter Comba and Bodo Martin and
Vera M{\"u}ller and Gopalan Rajaraman and Heidi Rohwer
and Steffen Wunderlich",
title = "{DFT} models for {copper(II)} bispidine complexes:
{Structures}, stabilities, isomerism, spin
distribution, and spectroscopy",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "12",
pages = "1263--1277",
month = sep,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20412",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:02 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Jun 2006",
}
@Article{Studt:2006:TSM,
author = "Felix Studt and Felix Tuczek",
title = "Theoretical, spectroscopic, and mechanistic studies on
transition-metal dinitrogen complexes: {Implications}
to reactivity and relevance to the nitrogenase
problem",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "12",
pages = "1278--1291",
month = sep,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20413",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:02 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
note = "See erratum \cite{Anonymous:2006:EFS}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Jun 2006",
}
@Article{Han:2006:DCM,
author = "Wen-Ge Han and Tiqing Liu and Timothy Lovell and Louis
Noodleman",
title = "{DFT} calculations of {$^{57}$Fe M{\"o}ssbauer} isomer
shifts and quadrupole splittings for iron complexes in
polar dielectric media: Applications to methane
monooxygenase and ribonucleotide reductase",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "12",
pages = "1292--1306",
month = sep,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20402",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:02 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Jun 2006",
}
@Article{McNamara:2006:CSP,
author = "Jonathan P. McNamara and Mahesh Sundararajan and Ian
H. Hillier and Jun Ge and Andrew Campbell and Claudio
Morgado",
title = "Can the semiempirical {PM3} scheme describe
iron-containing bioinorganic molecules?",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "12",
pages = "1307--1323",
month = sep,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20403",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:02 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Jun 2006",
}
@Article{Altun:2006:SQM,
author = "Ahmet Altun and Sason Shaik and Walter Thiel",
title = "Systematic {QM\slash MM} investigation of factors that
affect the cytochrome {P450}-catalyzed hydrogen
abstraction of camphor",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "12",
pages = "1324--1337",
month = sep,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20398",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:02 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 Jun 2006",
}
@Article{Lehnert:2006:ESI,
author = "Nicolai Lehnert and V. K. K. Praneeth and Florian
Paulat",
title = "Electronic structure of {iron(II)--porphyrin} nitroxyl
complexes: {Molecular} mechanism of fungal nitric oxide
reductase {(P450nor)}",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "12",
pages = "1338--1351",
month = sep,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20400",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:02 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 Jun 2006",
}
@Article{Harvey:2006:QMM,
author = "Jeremy N. Harvey and Christine M. Bathelt and Adrian
J. Mulholland",
title = "{QM\slash MM} modeling of compound {I} active species
in cytochrome {P450}, cytochrome {C} peroxidase, and
ascorbate peroxidase",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "12",
pages = "1352--1362",
month = sep,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20446",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:02 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 Jun 2006",
}
@Article{Nakashima:2006:BFP,
author = "Hiroyuki Nakashima and Jun-ya Hasegawa and Hiroshi
Nakatsuji",
title = "On the {O$_2$} binding of {Fe--porphyrin},
{Fe--porphycene}, and {Fe--corrphycene} complexes",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "12",
pages = "1363--1372",
month = sep,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20447",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:02 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 Jun 2006",
}
@Article{Blomberg:2006:QCA,
author = "Margareta R. A. Blomberg and Per E. M. Siegbahn",
title = "Quantum chemistry applied to the mechanisms of
transition metal containing enzymes --- {Cytochrome}
$c$ oxidase, a particularly challenging case",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "12",
pages = "1373--1384",
month = sep,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20448",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:02 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 Jun 2006",
}
@Article{Szilagyi:2006:ADF,
author = "Robert K. Szilagyi and Mark A. Winslow",
title = "On the accuracy of density functional theory for
iron--sulfur clusters",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "12",
pages = "1385--1397",
month = sep,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20449",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:02 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 Jun 2006",
}
@Article{Rulisek:2006:RMI,
author = "Lubom{\'\i}r Rul{\'\i}{\v{s}}ek and Kasper P. Jensen
and Kristoffer Lundgren and Ulf Ryde",
title = "The reaction mechanism of iron and manganese
superoxide dismutases studied by theoretical
calculations",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "12",
pages = "1398--1414",
month = sep,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20450",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:02 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Jun 2006",
}
@Article{Solomon:2006:MTB,
author = "Edward I. Solomon and Serge I. Gorelsky and Abhishek
Dey",
title = "Metal--thiolate bonds in bioinorganic chemistry",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "12",
pages = "1415--1428",
month = sep,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20451",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:02 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 Jun 2006",
}
@Article{Kuta:2006:PDM,
author = "Jadwiga Kuta and Seguei Patchkovskii and Marek Z.
Zgierski and Pawel M. Kozlowski",
title = "Performance of {DFT} in modeling electronic and
structural properties of cobalamins",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "12",
pages = "1429--1437",
month = sep,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20454",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:02 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 Jun 2006",
}
@Article{Prabhakar:2006:DSM,
author = "Rajeev Prabhakar and Keiji Morokuma and Djamaladdin G.
Musaev",
title = "A {DFT} study of the mechanism of {Ni} superoxide
dismutase {(NiSOD)}: {Role} of the active site
cysteine-6 residue in the oxidative half-reaction",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "12",
pages = "1438--1445",
month = sep,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20455",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:02 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 Jun 2006",
}
@Article{Marechal:2006:DSR,
author = "Jean-Didier Mar{\'e}chal and Feliu Maseras and
Agust{\'\i} Lled{\'o}s and Liliane Mouawad and David
Perahia",
title = "A {DFT} study on the relative affinity for oxygen of
the $\alpha$ and $\beta$ subunits of hemoglobin",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "12",
pages = "1446--1453",
month = sep,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20427",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:02 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 Jun 2006",
}
@Article{Tye:2006:CBC,
author = "Jesse W. Tye and Marcetta Y. Darensbourg and Michael
B. Hall",
title = "Correlation between computed gas-phase and
experimentally determined solution-phase infrared
spectra: {Models} of the iron--iron hydrogenase enzyme
active site",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "12",
pages = "1454--1462",
month = sep,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20456",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:02 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 Jun 2006",
}
@Article{Sinnecker:2006:QMC,
author = "Sebastian Sinnecker and Frank Neese",
title = "{QM\slash MM} calculations with {DFT} for taking into
account protein effects on the {EPR} and optical
spectra of metalloproteins. {Plastocyanin} as a case
study",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "12",
pages = "1463--1475",
month = sep,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20426",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:02 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 Jun 2006",
}
@Article{Kang:2006:KBD,
author = "Myungshim Kang and Paul E. Smith",
title = "A {Kirkwood-Buff} derived force field for amides",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "13",
pages = "1477--1485",
month = oct,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20441",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:02 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Jul 2006",
}
@Article{Swart:2006:PAM,
author = "Marcel Swart and Ernst R{\"o}sler and F. Matthias
Bickelhaupt",
title = "Proton affinities of maingroup-element hydrides and
noble gases: {Trends} across the periodic table,
structural effects, and {DFT} validation",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "13",
pages = "1486--1493",
month = oct,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20431",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:02 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Jul 2006",
}
@Article{Yu:2006:MDS,
author = "Haibo Yu and Daan P. Geerke and Haiyan Liu and Wilfred
F. van Gunsteren",
title = "Molecular dynamics simulations of liquid methanol and
methanol--water mixtures with polarizable models",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "13",
pages = "1494--1504",
month = oct,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20429",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:02 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Jul 2006",
}
@Article{Salvador:2006:GEI,
author = "P. Salvador and D. Asturiol and I. Mayer",
title = "A general efficient implementation of the {BSSE}-free
{SCF} and {MP2} methods based on the chemical
{Hamiltonian} approach",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "13",
pages = "1505--1516",
month = oct,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20457",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:02 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Jul 2006",
}
@Article{Aleksandrov:2006:TMC,
author = "Alexey Aleksandrov and Thomas Simonson",
title = "The tetracycline: {Mg$^{2+}$} complex: a molecular
mechanics force field",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "13",
pages = "1517--1533",
month = oct,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20453",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:02 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Jul 2006",
}
@Article{Herzog:2006:EBP,
author = "Elena Herzog and Tomaso Frigato and Volkhard Helms and
C. Roy D. Lancaster",
title = "Energy barriers of proton transfer reactions between
amino acid side chain analogs and water from ab initio
calculations",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "13",
pages = "1534--1547",
month = oct,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20442",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:02 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Jul 2006",
}
@Article{Irback:2006:PMC,
author = "Anders Irb{\"a}ck and Sandipan Mohanty",
title = "{PROFASI}: a {Monte Carlo} simulation package for
protein folding and aggregation",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "13",
pages = "1548--1555",
month = oct,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20452",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:02 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Jul 2006",
}
@Article{Ke:2006:SVC,
author = "Yi-Yu Ke and Yun-Chu Chen and Thy-Hou Lin",
title = "Structure of the virus capsid protein {VP1} of
enterovirus 71 predicted by some homology modeling and
molecular docking studies",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "13",
pages = "1556--1570",
month = oct,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20460",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:02 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Jul 2006",
}
@Article{Xi:2006:DGQ,
author = "Zhen Xi and Zhihong Yu and Congwei Niu and Shurong Ban
and Guangfu Yang",
title = "Development of a general quantum-chemical descriptor
for steric effects: {Density} functional theory based
{QSAR} study of herbicidal sulfonylurea analogues",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "13",
pages = "1571--1576",
month = oct,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20464",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:02 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Jul 2006",
}
@Article{Liao:2006:APD,
author = "Meng-Sheng Liao and John D. Watts and Ming-Ju Huang",
title = "Assessment of the performance of density-functional
methods for calculations on iron porphyrins and related
compounds",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "13",
pages = "1577--1592",
month = oct,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20458",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:02 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Jul 2006",
}
@Article{Yang:2006:GAP,
author = "Yuedong Yang and Haiyan Liu",
title = "Genetic algorithms for protein conformation sampling
and optimization in a discrete backbone dihedral angle
space",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "13",
pages = "1593--1602",
month = oct,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20463",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:02 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Jul 2006",
}
@Article{Makowski:2006:EAE,
author = "Marcin Makowski and Jacek Korchowiec and Feng Long Gu
and Yuriko Aoki",
title = "Efficiency and accuracy of the elongation method as
applied to the electronic structures of large systems",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "13",
pages = "1603--1619",
month = oct,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20466",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:02 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Jul 2006",
}
@Article{Anonymous:2006:EMC,
author = "Anonymous",
title = "Erratum: {Matteo Ceccarelli, Piero Procacci, Massimo
Marchi ``An ab initio force field for the cofactors of
bacterial photosynthesis,'' Journal of Computational
Chemistry (2003) {\bf 24}(2) 129--142}",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "13",
pages = "1620--1620",
month = oct,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20507",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:02 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
note = "See
\cite{Ceccarelli:2003:IFF,VanMourik:2008:CAB,Csontos:2008:RCA}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Jul 2006",
}
@Article{Anonymous:2006:EFS,
author = "Anonymous",
title = "Erratum: {Felix Studt, Felix Tuczek, ``Theoretical,
spectroscopic, and mechanistic studies on
transition-metal dinitrogen complexes: Implications to
reactivity and relevance to the nitrogenase problem,''
Journal of Computational Chemistry (2006) {\bf 27}(12)
1278--1291}",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "13",
pages = "1621--1621",
month = oct,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20508",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:02 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
note = "See \cite{Studt:2006:TSM}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Jul 2006",
}
@Article{Matsuura:2006:AEA,
author = "Azuma Matsuura and Hiroyuki Sato and Hirohiko Houjou
and Shino Saito and Tomohiko Hayashi and Minoru
Sakurai",
title = "Accurate evaluation of the absorption maxima of
retinal proteins based on a hybrid {QM\slash MM}
method",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "14",
pages = "1623--1630",
day = "15",
month = nov,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20432",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:03 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "9 Aug 2006",
}
@Article{Anderson:2006:MSR,
author = "Peter C. Anderson and Sandro Mecozzi",
title = "Minimum sequence requirements for selective
{RNA}-ligand binding: a molecular mechanics algorithm
using molecular dynamics and free-energy techniques",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "14",
pages = "1631--1640",
day = "15",
month = nov,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20459",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:03 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "9 Aug 2006",
}
@Article{Pacios:2006:CSP,
author = "Luis F. Pacios",
title = "Computational study of the process of hydrogen bond
breaking: the case of the formamide--formic acid
complex",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "14",
pages = "1641--1649",
day = "15",
month = nov,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20475",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:03 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "9 Aug 2006",
}
@Article{Pacios:2006:VAC,
author = "Luis F. Pacios and Pedro C. G{\'o}mez and Oscar
G{\'a}lvez",
title = "Variation of atomic charges on proton transfer in
strong hydrogen bonds: the case of anionic and neutral
imidazole--acetate complexes",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "14",
pages = "1650--1661",
day = "15",
month = nov,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20476",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:03 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "9 Aug 2006",
}
@Article{Brown:2006:SDG,
author = "Russell A. Brown and David A. Case",
title = "Second derivatives in generalized {Born} theory",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "14",
pages = "1662--1675",
day = "15",
month = nov,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20479",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:03 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "9 Aug 2006",
}
@Article{Medvedev:2006:ATD,
author = "N. N. Medvedev and V. P. Voloshin and V. A. Luchnikov
and M. L. Gavrilova",
title = "An algorithm for three-dimensional {Voronoi
S}-network",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "14",
pages = "1676--1692",
day = "15",
month = nov,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20484",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:03 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "9 Aug 2006",
}
@Article{Lange:2006:FGA,
author = "Oliver F. Lange and Lars V. Sch{\"a}fer and Helmut
Grubm{\"u}ller",
title = "Flooding in {GROMACS}: Accelerated barrier crossings
in molecular dynamics",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "14",
pages = "1693--1702",
day = "15",
month = nov,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20473",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:03 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "9 Aug 2006",
}
@Article{Knippenberg:2006:GFS,
author = "S. Knippenberg and J.-P. Fran{\c{c}}ois and M. S.
Deleuze",
title = "{Green}'s function study of the one-electron and
shake-up ionization spectra of unsaturated hydrocarbon
cage compounds",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "14",
pages = "1703--1722",
day = "15",
month = nov,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20461",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:03 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 Aug 2006",
}
@Article{Intharathep:2006:IQM,
author = "Pathumwadee Intharathep and Anan Tongraar and Kritsana
Sagarik",
title = "Ab initio {QM\slash MM} dynamics of {H$_3$O$^+$} in
water",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "14",
pages = "1723--1732",
day = "15",
month = nov,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20503",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:03 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 Aug 2006",
}
@Article{Echenique:2006:QMC,
author = "Pablo Echenique and Iv{\'a}n Calvo and J. L. Alonso",
title = "Quantum mechanical calculation of the effects of stiff
and rigid constraints in the conformational equilibrium
of the alanine dipeptide",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "14",
pages = "1733--1747",
day = "15",
month = nov,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20467",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:03 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "9 Aug 2006",
}
@Article{Echenique:2006:EFE,
author = "Pablo Echenique and Iv{\'a}n Calvo",
title = "Explicit factorization of external coordinates in
constrained statistical mechanics models",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "14",
pages = "1748--1755",
day = "15",
month = nov,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20499",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:03 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Aug 2006",
}
@Article{Wang:2006:TMS,
author = "Jian Wang and Yi-Hong Ding and Chia-Chung Sun",
title = "Theoretical mechanistic study on the radical--molecule
reactions of cyanomethylidyne with {PH$_3$}, {H$_2$S},
and {HCl}",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "14",
pages = "1756--1764",
day = "15",
month = nov,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20487",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:03 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Aug 2006",
}
@Article{Glykos:2006:SNU,
author = "Nicholas M. Glykos",
title = "Software news and updates carma: a molecular dynamics
analysis program",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "14",
pages = "1765--1768",
day = "15",
month = nov,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20482",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:03 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Aug 2006",
}
@Article{Curutchet:2006:DRC,
author = "Carles Curutchet and Modesto Orozco and F. Javier
Luque and Benedetta Mennucci and Jacopo Tomasi",
title = "Dispersion and repulsion contributions to the
solvation free energy: {Comparison} of quantum
mechanical and classical approaches in the polarizable
continuum model",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "15",
pages = "1769--1780",
day = "30",
month = nov,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20480",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:03 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Aug 2006",
}
@Article{Gonzalez:2006:PCM,
author = "Leticia Gonz{\'a}lez and Chantal Daniel",
title = "Photochemistry of {CH$_3$Mn(CO)$_5$}: a
multiconfigurational ab initio study",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "15",
pages = "1781--1786",
day = "30",
month = nov,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20483",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:03 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Aug 2006",
}
@Article{Grimme:2006:SGT,
author = "Stefan Grimme",
title = "Semiempirical {GGA}-type density functional
constructed with a long-range dispersion correction",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "15",
pages = "1787--1799",
day = "30",
month = nov,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20495",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:03 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Sep 2006",
}
@Article{Leherte:2006:SMB,
author = "Laurence Leherte",
title = "Similarity measures based on {Gaussian}-type
promolecular electron density models: {Alignment} of
small rigid molecules",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "15",
pages = "1800--1816",
day = "30",
month = nov,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20498",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:03 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Sep 2006",
}
@Article{Zhang:2006:ISI,
author = "Jian Zhang and Mingyu Zhang and Yuanyuan Zhao and
Baoguo Chen and Chia-Chung Sun",
title = "Ab initio studies on isomers of macropolyhedral borane
ions {[B$_{20}$H$_{18}$]$^n$ ($n = 0$, $-2$, $-4$)}",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "15",
pages = "1817--1821",
day = "30",
month = nov,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20511",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:03 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 Sep 2006",
}
@Article{Custodio:2006:ASC,
author = "Rog{\'e}rio Custodio and Andr{\'e} Severo Pereira
Gomes and Fabr{\'\i}cio Ronil Sensato and J{\'u}lio
Murilo dos Santos Trevas",
title = "Analysis of the segmented contraction of basis
functions using density matrix theory",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "15",
pages = "1822--1829",
day = "30",
month = nov,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20514",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:03 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 Sep 2006",
}
@Article{Dai:2006:NCD,
author = "Qi Dai and Xiao-Qing Liu and Tian-Ming Wang",
title = "Numerical characterization of {DNA} sequences based on
the $k$-step {Markov} chain transition probability",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "15",
pages = "1830--1842",
day = "30",
month = nov,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20471",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:03 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 Sep 2006",
}
@Article{Zoete:2006:IIS,
author = "Vincent Zoete and Markus Meuwly",
title = "Importance of individual side chains for the stability
of a protein fold: {Computational} alanine scanning of
the insulin monomer",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "15",
pages = "1843--1857",
day = "30",
month = nov,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20512",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:03 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 Sep 2006",
}
@Article{Li:2006:TMB,
author = "Si-Dian Li and Chang-Qing Miao and Jin-Chang Guo and
Guang-Ming Ren",
title = "Transition metal--boron complexes {B$_n$M}: From bowls
($n = 8$--$14$) to tires ($n = 14$)",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "15",
pages = "1858--1865",
day = "30",
month = nov,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20497",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:03 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 Sep 2006",
}
@Article{Huang:2006:IKBa,
author = "Sheng-You Huang and Xiaoqin Zou",
title = "An iterative knowledge-based scoring function to
predict protein--ligand interactions: {I}. {Derivation}
of interaction potentials",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "15",
pages = "1866--1875",
day = "30",
month = nov,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20504",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:03 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 Sep 2006",
}
@Article{Huang:2006:IKBb,
author = "Sheng-You Huang and Xiaoqin Zou",
title = "An iterative knowledge-based scoring function to
predict protein--ligand interactions: {II}.
{Validation} of the scoring function",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "15",
pages = "1876--1882",
day = "30",
month = nov,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20505",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:03 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 Sep 2006",
}
@Article{Karafiloglou:2006:CDS,
author = "Padeleimon Karafiloglou",
title = "Control of delocalization and structural changes by
means of an electric field",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "15",
pages = "1883--1891",
day = "30",
month = nov,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20509",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:03 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 Sep 2006",
}
@Article{Santos:2006:QQS,
author = "Hugo R. R. Santos and Gregori Ujaque and Maria J.
Ramos and Jos{\'e} A. N. F. Gomes",
title = "{QM\slash QM} study of the coverage effects on the
adsorption of amino-cyclopentene at the {Si(100)}
surface",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "15",
pages = "1892--1897",
day = "30",
month = nov,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20513",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:03 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 Sep 2006",
}
@Article{Bhat:2006:CAC,
author = "Sathesh Bhat and Traian Sulea and Enrico O. Purisima",
title = "Coupled atomic charge selectivity for optimal
ligand-charge distributions at protein binding sites",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "16",
pages = "1899--1907",
month = dec,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20481",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:03 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 Sep 2006",
}
@Article{Sun:2006:CIS,
author = "Yu Sun and Robert A. Latour",
title = "Comparison of implicit solvent models for the
simulation of protein--surface interactions",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "16",
pages = "1908--1922",
month = dec,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20488",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:03 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "3 Oct 2006",
}
@Article{Formaneck:2006:UGB,
author = "Mark S. Formaneck and Qiang Cui",
title = "The use of a generalized {Born} model for the analysis
of protein conformational transitions: a comparative
study with explicit solvent simulations for chemotaxis
{Y} protein {(CheY)}",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "16",
pages = "1923--1943",
month = dec,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20489",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:03 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "3 Oct 2006",
}
@Article{Loffler:2006:WED,
author = "Hannes H. Loffler and Ahmed M. Mohammed and Yasuhiro
Inada and Shigenobu Funahashi",
title = "Water exchange dynamics of manganese({II}),
cobalt({II}), and nickel({II}) ions in aqueous
solution",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "16",
pages = "1944--1949",
month = dec,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20462",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:03 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "3 Oct 2006",
}
@Article{Gherman:2006:CSR,
author = "Benjamin F. Gherman and William B. Tolman and
Christopher J. Cramer",
title = "Characterization of the structure and reactivity of
monocopper--oxygen complexes supported by
$\beta$-diketiminate and anilido-imine ligands",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "16",
pages = "1950--1961",
month = dec,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20502",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:03 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "3 Oct 2006",
}
@Article{Izrailev:2006:DGH,
author = "Sergei Izrailev and Fangqiang Zhu and Dimitris K.
Agrafiotis",
title = "A distance geometry heuristic for expanding the range
of geometries sampled during conformational search",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "16",
pages = "1962--1969",
month = dec,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20506",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:03 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 Oct 2006",
}
@Article{Haiduke:2006:ARAb,
author = "Roberto L. A. Haiduke and Alb{\'e}rico B. F. {Da
Silva}",
title = "Accurate relativistic adapted {Gaussian} basis sets
for cesium through radon without variational prolapse
and to be used with both uniform sphere and {Gaussian}
nucleus models",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "16",
pages = "1970--1979",
month = dec,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20500",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:03 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 Oct 2006",
}
@Article{Cuesta:2006:DT,
author = "I. Garc{\'\i}a Cuesta and A. S{\'a}nchez de Mer{\'a}s
and P. Lazzeretti",
title = "Diatropicity of tetraazanaphthalenes",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "16",
pages = "1980--1989",
month = dec,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20516",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:03 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 Oct 2006",
}
@Article{Page:2006:CMP,
author = "Christopher S. Page and Paul A. Bates",
title = "Can {MM-PBSA} calculations predict the specificities
of protein kinase inhibitors?",
journal = j-J-COMPUT-CHEM,
volume = "27",
number = "16",
pages = "1990--2007",
month = dec,
year = "2006",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20534",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:03 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 Oct 2006",
}
@Article{Frenking:2007:F,
author = "Gernot Frenking and Sason Shaik",
title = "Foreword",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "1",
pages = "1--3",
day = "15",
month = jan,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20544",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:04 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "9 Nov 2006",
}
@Article{Bader:2007:ECB,
author = "R. F. W. Bader and J. Hern{\'a}ndez-Trujillo and F.
Cort{\'e}s-Guzm{\'a}n",
title = "Essay: Chemical bonding: from {Lewis} to atoms in
molecules",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "1",
pages = "4--14",
day = "15",
month = jan,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20528",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:04 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Oct 2006",
}
@Article{Frenking:2007:EUW,
author = "Gernot Frenking and Andreas Krapp",
title = "Essay: Unicorns in the world of chemical bonding
models",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "1",
pages = "15--24",
day = "15",
month = jan,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20543",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:04 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Nov 2006",
}
@Article{Kutzelnigg:2007:EWL,
author = "Werner Kutzelnigg",
title = "Essay: What {I} like about {H{\"u}ckel} theory",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "1",
pages = "25--34",
day = "15",
month = jan,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20470",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:04 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Nov 2006",
}
@Article{Malrieu:2007:EBE,
author = "Jean-Paul Malrieu and Nathalie Guih{\'e}ry and Carmen
Jim{\'e}nez Calzado and Celestino Angeli",
title = "Essay: Bond electron pair: {Its} relevance and
analysis from the quantum chemistry point of view",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "1",
pages = "35--50",
day = "15",
month = jan,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20546",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:04 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Nov 2006",
}
@Article{Shaik:2007:ELL,
author = "Sason Shaik",
title = "Essay: The {Lewis} legacy: the chemical bond --- a
territory and heartland of chemistry",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "1",
pages = "51--61",
day = "15",
month = jan,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20517",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:04 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Oct 2006",
}
@Article{Simoes:2007:EBW,
author = "Ana Sim{\~o}es",
title = "Essay: In between worlds: {G. N. Lewis}, the shared
pair bond and its multifarious contexts",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "1",
pages = "62--72",
day = "15",
month = jan,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20493",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:04 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "9 Nov 2006",
}
@Article{Truhlar:2007:EVB,
author = "Donald G. Truhlar",
title = "Essay: Valence bond theory for chemical dynamics",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "1",
pages = "73--86",
day = "15",
month = jan,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20529",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:04 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 Oct 2006",
}
@Article{Gillespie:2007:EGL,
author = "R. J. Gillespie and E. A. Robinson",
title = "Essay: {Gilbert N. Lewis} and the chemical bond: the
electron pair and the octet rule from 1916 to the
present day",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "1",
pages = "87--97",
day = "15",
month = jan,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20545",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:04 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Nov 2006",
}
@Article{Nye:2007:EWT,
author = "Mary Jo Nye",
title = "Essay: Working tools for theoretical chemistry:
{Polanyi}, {Eyring}, and debates over the
``semiempirical method''",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "1",
pages = "98--108",
day = "15",
month = jan,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20527",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:04 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Dec 2006",
}
@Article{Ponec:2007:EPC,
author = "Robert Ponec and Joaquin Chaves",
title = "Electron pairing and chemical bonds: {Pair}
localization in {ELF} domains from the analysis of
domain averaged {Fermi} holes",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "1",
pages = "109--116",
day = "15",
month = jan,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20465",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:04 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Aug 2006",
}
@Article{Frenking:2007:ESC,
author = "Gernot Frenking and Christoph Loschen and Andreas
Krapp and Stefan Fau and Steven H. Strauss",
title = "Electronic structure of {CO} --- an exercise in modern
chemical bonding theory",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "1",
pages = "117--126",
day = "15",
month = jan,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20477",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:04 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Aug 2006",
}
@Article{Mandado:2007:QCD,
author = "Marcos Mandado and Mar{\'\i}a J. Gonz{\'a}lez-Moa and
Ricardo A. Mosquera",
title = "{QTAIM} $n$-center delocalization indices as
descriptors of aromaticity in mono and poly
heterocycles",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "1",
pages = "127--136",
day = "15",
month = jan,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20468",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:04 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 Oct 2006",
}
@Article{Hiberty:2007:SRD,
author = "Philippe C. Hiberty and Sason Shaik",
title = "A survey of recent developments in ab initio valence
bond theory",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "1",
pages = "137--151",
day = "15",
month = jan,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20478",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:04 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Oct 2006",
}
@Article{Bultinck:2007:ALP,
author = "Patrick Bultinck and Robert Ponec and Ramon
Carb{\'o}-Dorca",
title = "Aromaticity in linear polyacenes: {Generalized}
population analysis and molecular quantum similarity
approach",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "1",
pages = "152--160",
day = "15",
month = jan,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20491",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:04 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Oct 2006",
}
@Article{Pendas:2007:CFR,
author = "A. Mart{\'\i}n Pend{\'a}s and M. A. Blanco and E.
Francisco",
title = "Chemical fragments in real space: {Definitions},
properties, and energetic decompositions",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "1",
pages = "161--184",
day = "15",
month = jan,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20469",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:04 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Oct 2006",
}
@Article{Su:2007:VBS,
author = "Peifeng Su and Lingchun Song and Wei Wu and Philippe
C. Hiberty and Sason Shaik",
title = "A valence bond study of the dioxygen molecule",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "1",
pages = "185--197",
day = "15",
month = jan,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20490",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:04 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Oct 2006",
}
@Article{Landis:2007:VEV,
author = "C. R. Landis and F. Weinhold",
title = "Valence and extra-valence orbitals in main group and
transition metal bonding",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "1",
pages = "198--203",
day = "15",
month = jan,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20492",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:04 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 Oct 2006",
}
@Article{Mayer:2007:BOV,
author = "I. Mayer",
title = "Bond order and valence indices: a personal account",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "1",
pages = "204--221",
day = "15",
month = jan,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20494",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:04 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Oct 2006",
}
@Article{Fedorov:2007:PIE,
author = "Dmitri G. Fedorov and Kazuo Kitaura",
title = "Pair interaction energy decomposition analysis",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "1",
pages = "222--237",
day = "15",
month = jan,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20496",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:04 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Nov 2006",
}
@Article{Bickelhaupt:2007:CVI,
author = "F. M. Bickelhaupt and M. Sol{\`a} and C. Fonseca
Guerra",
title = "Covalent versus ionic bonding in alkalimetal fluoride
oligomers",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "1",
pages = "238--250",
day = "15",
month = jan,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20547",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:04 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Dec 2006",
}
@Article{Zubarev:2007:CAC,
author = "Dmitry Yu. Zubarev and Alexander I. Boldyrev",
title = "Comprehensive analysis of chemical bonding in boron
clusters",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "1",
pages = "251--268",
day = "15",
month = jan,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20518",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:04 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 Nov 2006",
}
@Article{Goodman:2007:DFN,
author = "Lionel Goodman and Ronald R. Sauers",
title = "Diffuse functions in natural bond orbital analysis",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "1",
pages = "269--275",
day = "15",
month = jan,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20519",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:04 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Nov 2006",
}
@Article{Slipchenko:2007:EEE,
author = "Lyudmila V. Slipchenko and Mark S. Gordon",
title = "Electrostatic energy in the effective fragment
potential method: {Theory} and application to benzene
dimer",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "1",
pages = "276--291",
day = "15",
month = jan,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20520",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:04 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Dec 2006",
}
@Article{Rafat:2007:AAP,
author = "M. Rafat and P. L. A. Popelier",
title = "Atom--atom partitioning of total (super)molecular
energy: the hidden terms of classical force fields",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "1",
pages = "292--301",
day = "15",
month = jan,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20530",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:04 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Nov 2006",
}
@Article{Heine:2007:CIM,
author = "Thomas Heine and Rafael Islas and Gabriel Merino",
title = "$\sigma$ and $\pi$ contributions to the induced
magnetic field: {Indicators} for the mobility of
electrons in molecules",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "1",
pages = "302--309",
day = "15",
month = jan,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20548",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:04 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Nov 2006",
}
@Article{Rani:2007:ESB,
author = "Dandamudi Usha Rani and Dasari L. V. K. Prasad and
John F. Nixon and Eluvathingal D. Jemmis",
title = "Electronic structure and bonding studies on
triple-decker sandwich complexes with a {P$_6$} middle
ring",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "1",
pages = "310--319",
day = "15",
month = jan,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20521",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:04 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Nov 2006",
}
@Article{Kaupp:2007:RRN,
author = "Martin Kaupp",
title = "The role of radial nodes of atomic orbitals for
chemical bonding and the periodic table",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "1",
pages = "320--325",
day = "15",
month = jan,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20522",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:04 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Dec 2006",
}
@Article{Garcia-Yoldi:2007:OTE,
author = "I{\~n}igo Garc{\'\i}a-Yoldi and Fernando Mota and Juan
J. Novoa",
title = "The origin of the two-electron\slash four-centers
{C\bond{}C} bond in {$\pi$-TCNE$_2^{2-}$} dimers:
Electrostatic or dispersion?",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "1",
pages = "326--334",
day = "15",
month = jan,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20525",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:04 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Nov 2006",
}
@Article{Sateesh:2007:TDS,
author = "B. Sateesh and A. Srinivas Reddy and G. Narahari
Sastry",
title = "Towards design of the smallest planar tetracoordinate
carbon and boron systems",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "1",
pages = "335--343",
day = "15",
month = jan,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20552",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:04 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Nov 2006",
}
@Article{Wannere:2007:ESO,
author = "Chaitanya S. Wannere and Ankan Paul and Rainer Herges
and K. N. Houk and Henry F. {Schaefer III} and Paul von
Ragu{\'e} Schleyer",
title = "The existence of secondary orbital interactions",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "1",
pages = "344--361",
day = "15",
month = jan,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20532",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:04 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Nov 2006",
}
@Article{Merino:2007:RAP,
author = "Gabriel Merino and Miguel A. M{\'e}ndez-Rojas and
Alberto Vela and Thomas Heine",
title = "Recent advances in planar tetracoordinate carbon
chemistry",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "1",
pages = "362--372",
day = "15",
month = jan,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20515",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:04 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Dec 2006",
}
@Article{Alabugin:2007:RGM,
author = "Igor V. Alabugin and Mariappan Manoharan",
title = "Rehybridization as a general mechanism for maximizing
chemical and supramolecular bonding and a driving force
for chemical reactions",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "1",
pages = "373--390",
day = "15",
month = jan,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20524",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:04 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Dec 2006",
}
@Article{Ruedenberg:2007:WDE,
author = "Klaus Ruedenberg and Michael W. Schmidt",
title = "Why does electron sharing lead to covalent bonding?
{A} variational analysis",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "1",
pages = "391--410",
day = "15",
month = jan,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20553",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:04 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
note = "See erratum \cite{Ruedenberg:2007:EWD}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Dec 2006",
}
@Article{Bitter:2007:TPU,
author = "T. Bitter and K. Ruedenberg and W. H. E. Schwarz",
title = "Toward a physical understanding of electron-sharing
two-center bonds. {I}. {General} aspects",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "1",
pages = "411--422",
day = "15",
month = jan,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20531",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:04 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Dec 2006",
}
@Article{Khoroshun:2007:ERO,
author = "Dmitry V. Khoroshun and Djamaladdin G. Musaev and
Keiji Morokuma",
title = "Electronic reorganization: {Origin} of sigma trans
promotion effect",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "1",
pages = "423--441",
day = "15",
month = jan,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20551",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:04 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Dec 2006",
}
@Article{Scemama:2007:MPD,
author = "Anthony Scemama and Michel Caffarel and Andreas
Savin",
title = "Maximum probability domains from {Quantum Monte Carlo}
calculations",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "1",
pages = "442--454",
day = "15",
month = jan,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20526",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:04 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Dec 2006",
}
@Article{Beck:2007:HRA,
author = "John Frederick Beck and Yirong Mo",
title = "How resonance assists hydrogen bonding interactions:
an energy decomposition analysis",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "1",
pages = "455--466",
day = "15",
month = jan,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20523",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:04 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Dec 2006",
}
@Article{Wei:2007:TIE,
author = "Zi-Zhang Wei and Bu-Tong Li and Hong-Xing Zhang and
Chia-Chung Sun and Ke-Li Han",
title = "A theoretical investigation of the excited states of
{OCLO} radical, cation, and anion using the
{CASSCF\slash CASPT2} method",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "2",
pages = "467--477",
day = "30",
month = jan,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20538",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:05 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 Dec 2006",
}
@Article{Walker:2007:CBS,
author = "Ross C. Walker and Ian P. Mercer and Ian R. Gould and
David R. Klug",
title = "Comparison of basis set effects and the performance of
ab initio and {DFT} methods for probing equilibrium
fluctuations",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "2",
pages = "478--490",
day = "30",
month = jan,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20559",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:05 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 Dec 2006",
}
@Article{Reddy:2007:IQM,
author = "M. Rami Reddy and U. C. Singh and Mark D. Erion",
title = "Ab initio quantum mechanics-based free energy
perturbation method for calculating relative solvation
free energies",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "2",
pages = "491--494",
day = "30",
month = jan,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20510",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:05 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 Dec 2006",
}
@Article{Mayaan:2007:CFF,
author = "Evelyn Mayaan and Adam Moser and Alexander D.
{MacKerell Jr.} and Darrin M. York",
title = "{CHARMM} force field parameters for simulation of
reactive intermediates in native and thio-substituted
ribozymes",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "2",
pages = "495--507",
day = "30",
month = jan,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20474",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:05 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 Dec 2006",
}
@Article{Li:2007:SRS,
author = "Chun Li and Ai-hua Wang and Lili Xing",
title = "Similarity of {RNA} secondary structures",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "2",
pages = "508--512",
day = "30",
month = jan,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20571",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:05 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 Dec 2006",
}
@Article{Yang:2007:FEP,
author = "Sheng-Yong Yang and Ming-Li Xiang and Li-Juan Chen and
Guo-Bin Xie and Bing Shi and Yu-Quan Wei and Tom
Ziegler",
title = "Free energy profiles for monomer capture in {Grubbs}-
and {SHOP}-type olefin polymerization catalysts: a
constraint ab initio molecular dynamics study",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "2",
pages = "513--518",
day = "30",
month = jan,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20572",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:05 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 Dec 2006",
}
@Article{Lin:2007:SVM,
author = "Wei-Qi Lin and Jian-Hui Jiang and Yan-Ping Zhou and
Hai-Long Wu and Guo-Li Shen and Ru-Qin Yu",
title = "Support vector machine based training of multilayer
feedforward neural networks as optimized by particle
swarm algorithm: {Application} in {QSAR} studies of
bioactivity of organic compounds",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "2",
pages = "519--527",
day = "30",
month = jan,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20561",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:05 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 Dec 2006",
}
@Article{DeMarothy:2007:EMR,
author = "S. A. {De Marothy} and M. R. A. Blomberg and P. E. M.
Siegbahn",
title = "Elucidating the mechanism for the reduction of nitrite
by copper nitrite reductase --- a contribution from
quantum chemical studies",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "2",
pages = "528--539",
day = "30",
month = jan,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20567",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:05 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 Dec 2006",
}
@Article{Hermida-Ramon:2007:BSH,
author = "Jose M. Hermida-Ram{\'o}n and Ana M. Gra{\~n}a",
title = "Blue-shifting hydrogen bond in the benzene--benzene
and benzene--naphthalene complexes",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "2",
pages = "540--546",
day = "30",
month = jan,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20568",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:05 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 Dec 2006",
}
@Article{Kahn:2007:CTO,
author = "Kalju Kahn and Alex A. Granovsky and Jozef Noga",
title = "Convergence of third order correlation energy in atoms
and molecules",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "2",
pages = "547--554",
day = "30",
month = jan,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20562",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:05 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 Dec 2006",
}
@Article{Jurecka:2007:DFT,
author = "Petr Jure{\v{c}}ka and Ji{\v{r}}{\'\i} {\v{C}}ern{\'y}
and Pavel Hobza and Dennis R. Salahub",
title = "Density functional theory augmented with an empirical
dispersion term. {Interaction} energies and geometries
of 80 noncovalent complexes compared with ab initio
quantum mechanics calculations",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "2",
pages = "555--569",
day = "30",
month = jan,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20570",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:05 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 Dec 2006",
}
@Article{Gonnet:2007:SAA,
author = "Pedro Gonnet",
title = "A simple algorithm to accelerate the computation of
non-bonded interactions in cell-based molecular
dynamics simulations",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "2",
pages = "570--573",
day = "30",
month = jan,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20563",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:05 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 Dec 2006",
}
@Article{Torrent-Sucarrat:2007:QHK,
author = "Miquel Torrent-Sucarrat and Pedro Salvador and Paul
Geerlings and Miquel Sol{\`a}",
title = "On the quality of the hardness kernel and the {Fukui}
function to evaluate the global hardness",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "2",
pages = "574--583",
day = "30",
month = jan,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20535",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:05 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 Dec 2006",
}
@Article{Conte:2007:DEF,
author = "R. Conte and G. P. Arrighini and C. Guidotti",
title = "Direct evaluation via forced oscillation method of the
electronic state density of sizable clusters",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "2",
pages = "584--593",
day = "30",
month = jan,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20501",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:05 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 Dec 2006",
}
@Article{Kang:2007:TSF,
author = "Hong Seok Kang",
title = "A theoretical study of fullerene--ferrocene hybrids",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "2",
pages = "594--600",
day = "30",
month = jan,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20539",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:05 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 Dec 2006",
}
@Article{Stepanenko:2007:GTS,
author = "Svetlana Stepanenko and Bernd Engels",
title = "Gradient tabu search",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "2",
pages = "601--611",
day = "30",
month = jan,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20564",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:05 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 Dec 2006",
}
@Article{Chen:2007:SSO,
author = "Hung-Ming Chen and Bo-Fu Liu and Hui-Ling Huang and
Shiow-Fen Hwang and Shinn-Ying Ho",
title = "{SODOCK}: {Swarm} optimization for highly flexible
protein--ligand docking",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "2",
pages = "612--623",
day = "30",
month = jan,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20542",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:05 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 Dec 2006",
}
@Article{Kim:2007:EEG,
author = "Chang K. Kim and Dong J. Kim and Y. Hsieh and Hai W.
Lee and Bon-Su Lee and Chan K. Kim",
title = "Effects of entropy on the gas-phase pyrolysis of ethyl
{N}, {$N$}-dimethylcarbamate",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "3",
pages = "625--631",
month = feb,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20600",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:05 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 Dec 2006",
}
@Article{Bories:2007:SEC,
author = "Beno{\^\i}t Bories and Daniel Maynau and Marie-Laure
Bonnet",
title = "Selected excitation for {CAS-SDCI} calculations",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "3",
pages = "632--643",
month = feb,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20588",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:05 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 Dec 2006",
}
@Article{Moreira:2007:CAS,
author = "Irina S. Moreira and Pedro A. Fernandes and Maria J.
Ramos",
title = "Computational alanine scanning mutagenesis --- an
improved methodological approach",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "3",
pages = "644--654",
month = feb,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20566",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:05 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 Dec 2006",
}
@Article{Hnizdo:2007:NNN,
author = "Vladimir Hnizdo and Eva Darian and Adam Fedorowicz and
Eugene Demchuk and Shengqiao Li and Harshinder Singh",
title = "Nearest-neighbor nonparametric method for estimating
the configurational entropy of complex molecules",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "3",
pages = "655--668",
month = feb,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20589",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:05 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 Dec 2006",
}
@Article{Lee:2007:IAH,
author = "Jinhyuk Lee and Wonpil Im",
title = "Implementation and application of helix--helix
distance and crossing angle restraint potentials",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "3",
pages = "669--680",
month = feb,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20614",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:05 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 Dec 2006",
}
@Article{Panczyk:2007:CIG,
author = "Tomasz Panczyk",
title = "Collisions of ideal gas molecules with a rough\slash
fractal surface. {A} computational study",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "3",
pages = "681--688",
month = feb,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20472",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:05 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 Dec 2006",
}
@Article{Xu:2007:MOA,
author = "Zhitao Xu and Harry H. Luo and D. Peter Tieleman",
title = "Modifying the {OPLS-AA} force field to improve
hydration free energies for several amino acid side
chains using new atomic charges and an off-plane charge
model for aromatic residues",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "3",
pages = "689--697",
month = feb,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20560",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:05 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 Dec 2006",
}
@Article{Laikov:2007:NFA,
author = "Dimitri N. Laikov",
title = "Neglect of four- and approximation of one-, two-, and
three-center two-electron integrals in a symmetrically
orthogonalized basis",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "3",
pages = "698--702",
month = feb,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20485",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:05 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 Dec 2006",
}
@Article{Wu:2007:ESC,
author = "Z. J. Wu and M. Y. Wang and Z. M. Su",
title = "Electronic structures and chemical bonding in diatomic
{ScX} to {ZnX (X = S, Se, Te)}",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "3",
pages = "703--714",
month = feb,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20603",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:05 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 Dec 2006",
}
@Article{Ghulghazaryan:2007:ECW,
author = "Ruben G. Ghulghazaryan and Shura Hayryan and Chin-Kun
Hu",
title = "Efficient combination of {Wang--Landau} and transition
matrix {Monte Carlo} methods for protein simulations",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "3",
pages = "715--726",
month = feb,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20597",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:05 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 Dec 2006",
}
@Article{Choe:2007:TSE,
author = "Yoong-Kee Choe and Shigeru Nagase and Kichisuke
Nishimoto",
title = "Theoretical study of the electronic spectra of
oxidized and reduced states of lumiflavin and its
derivative",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "4",
pages = "727--739",
month = mar,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20533",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:05 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 Jan 2007",
}
@Article{Yoshizawa:2007:CFD,
author = "Terutaka Yoshizawa and Masahiko Hada",
title = "Calculations of frequency-dependent molecular
magnetizabilities with quasi-relativistic
time-dependent generalized unrestricted {Hartree--Fock}
method",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "4",
pages = "740--747",
month = mar,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20569",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:05 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 Jan 2007",
}
@Article{Rico:2007:GBS,
author = "J. Fern{\'a}ndez Rico and R. L{\'o}pez and I. Ema and
G. Ram{\'\i}rez",
title = "Generation of basis sets with high degree of
fulfillment of the {Hellmann--Feynman} theorem",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "4",
pages = "748--758",
month = mar,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20601",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:05 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/bibnet/authors/f/feynman-richard-p.bib;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 Jan 2007",
}
@Article{Wong:2007:TCM,
author = "Bryan M. Wong and Sumathy Raman",
title = "Thermodynamic calculations for molecules with
asymmetric internal rotors --- application to
1,3-butadiene",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "4",
pages = "759--766",
month = mar,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20536",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:05 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 Jan 2007",
}
@Article{Estrada:2007:PSN,
author = "Ernesto Estrada",
title = "Point scattering: a new geometric invariant with
applications from {(Nano)clusters} to biomolecules",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "4",
pages = "767--777",
month = mar,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20541",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:05 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 Jan 2007",
}
@Article{Bolshakov:2007:PNB,
author = "Vladimir I. Bolshakov and Vladimir V. Rossikhin and
Eugene O. Voronkov and Sergiy I. Okovytyy and Jerzy
Leszczynski",
title = "The performance of the new {6-31G$^{\#\#}$} basis set:
{Molecular} structures and vibrational frequencies of
transition metal carbonyls",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "4",
pages = "778--782",
month = mar,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20596",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:05 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 Jan 2007",
}
@Article{Lu:2007:SSH,
author = "Hsiu-Feng Lu and Feng-Yin Li and S. H. Lin",
title = "Site specificity of {$\alpha$-H} abstraction reaction
among secondary structure motif --- an ab initio
study",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "4",
pages = "783--794",
month = mar,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20605",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:05 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 Jan 2007",
}
@Article{Gao:2007:WSN,
author = "Xingfa Gao and Yuliang Zhao",
title = "The way of stabilizing non-{IPR} fullerenes and
structural elucidation of {C$_{54}$Cl$_8$}",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "4",
pages = "795--801",
month = mar,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20602",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:05 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 Jan 2007",
}
@Article{Wang:2007:TSR,
author = "Ying Wang and Jing-Yao Liu and Ze-Sheng Li and Li Wang
and Chia-Chung Sun",
title = "Theoretical study and rate constant calculation for
reaction of {CF$_3$CH$_2$OH} with {OH}",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "4",
pages = "802--810",
month = mar,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20592",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:05 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 Jan 2007",
}
@Article{Ellzey:2007:FGT,
author = "M. L. {Ellzey Jr.}",
title = "Finite group theory for large systems. 3.
{Symmetry}-generation of reduced matrix elements for
icosahedral {C$_{20}$} and {C$_{60}$} molecules",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "4",
pages = "811--817",
month = mar,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20593",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:05 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 Jan 2007",
}
@Article{Kegerreis:2007:OMC,
author = "Jeb Kegerreis and Nancy Makri",
title = "Optimized {Monte Carlo} sampling in forward--backward
semiclassical dynamics",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "4",
pages = "818--824",
month = mar,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20608",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:05 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 Jan 2007",
}
@Article{Rutkowska-Zbik:2007:TDF,
author = "Dorota Rutkowska-Zbik and Ma{\l}gorzata Witko and Grazyna
Stochel",
title = "Theoretical density functional theory studies on
interactions of small biologically active molecules
with isolated heme group",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "4",
pages = "825--831",
month = mar,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20598",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:05 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 Jan 2007",
}
@Article{Rafat:2007:LRB,
author = "Michel Rafat and Paul L. A. Popelier",
title = "Long range behavior of high-rank topological multipole
moments",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "4",
pages = "832--838",
month = mar,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20610",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:05 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 Jan 2007",
}
@Article{Distasio:2007:IAA,
author = "Robert A. {Distasio, Jr.} and Ryan P. Steele and Young
Min Rhee and Yihan Shao and Martin Head-Gordon",
title = "An improved algorithm for analytical gradient
evaluation in resolution-of-the-identity second-order
{M{\o}ller--Plesset} perturbation theory: Application
to alanine tetrapeptide conformational analysis",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "5",
pages = "839--856",
day = "15",
month = apr,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20604",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:06 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 Jan 2007",
}
@Article{Polo:2007:NIB,
author = "Victor Polo and Juan Andres and Bernard Silvi",
title = "New insights on the bridge carbon--carbon bond in
propellanes: a theoretical study based on the analysis
of the electron localization function",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "5",
pages = "857--864",
day = "15",
month = apr,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20615",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:06 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Jan 2007",
}
@Article{Wang:2007:TSM,
author = "Jian Wang and Yi-Hong Ding and Shao-Wen Zhang and
Chia-Chung Sun",
title = "Theoretical study on the methyl radical with
chlorinated methyl radicals {CH$_{3 - n}$Cl$_n$ ($n =
1$, $2$, $3$)} and {CCl$_2$}",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "5",
pages = "865--876",
day = "15",
month = apr,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20613",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:06 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Jan 2007",
}
@Article{Siegert:2007:GDP,
author = "Martin R. Siegert and Matthias Heuchel and Dieter
Hofmann",
title = "A generalized direct-particle-deletion scheme for the
calculation of chemical potential and solubilities of
small- and medium-sized molecules in amorphous
polymers",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "5",
pages = "877--889",
day = "15",
month = apr,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20594",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:06 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Jan 2007",
}
@Article{Daeyaert:2007:AAC,
author = "Frits Daeyaert and Marc {De Jonge} and Luc Koymans and
Maarten Vinkers",
title = "An ant algorithm for the conformational analysis of
flexible molecules",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "5",
pages = "890--898",
day = "15",
month = apr,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20595",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:06 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Jan 2007",
}
@Article{Sanville:2007:IGB,
author = "Edward Sanville and Steven D. Kenny and Roger Smith
and Graeme Henkelman",
title = "Improved grid-based algorithm for {Bader} charge
allocation",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "5",
pages = "899--908",
day = "15",
month = apr,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20575",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:06 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Jan 2007",
}
@Article{Boschitsch:2007:NOB,
author = "Alexander H. Boschitsch and Marcia O. Fenley",
title = "A new outer boundary formulation and energy
corrections for the nonlinear {Poisson--Boltzmann}
equation",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "5",
pages = "909--921",
day = "15",
month = apr,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20565",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:06 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Jan 2007",
}
@Article{Sabzyan:2007:EFE,
author = "Hassan Sabzyan and Davood Farmanzadeh",
title = "Electric field effects on the performance of a
candidate multipole molecular switch: a quantum
computational study",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "5",
pages = "922--931",
day = "15",
month = apr,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20606",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:06 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Jan 2007",
}
@Article{Mutyala:2007:CRB,
author = "Ravichandra Mutyala and R. N. Reddy and M. Sumakanth
and P. Reddanna and M. Rami Reddy",
title = "Calculation of relative binding affinities of fructose
1,6-bisphosphatase mutants with adenosine monophosphate
using free energy perturbation method",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "5",
pages = "932--937",
day = "15",
month = apr,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20617",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:06 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Jan 2007",
}
@Article{Roux:2007:BPD,
author = "Celine Roux and Nohad Gresh and Lalith E. Perera and
Jean-Philip Piquemal and Laurent Salmon",
title = "Binding of 5-phospho- {D}-arabinonohydroxamate and
5-phospho- {D}-arabinonate inhibitors to zinc
phosphomannose isomerase from {Candida} albicans
studied by polarizable molecular mechanics and quantum
mechanics",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "5",
pages = "938--957",
day = "15",
month = apr,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20586",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:06 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Jan 2007",
}
@Article{Ferro:2007:MES,
author = "V. R. Ferro and R. L{\'o}pez and S. Omar and J. M.
Garc{\'\i}a {De La Vega}",
title = "On the molecular electron structure of three
phosphinine-containing macrocycles",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "5",
pages = "958--966",
day = "15",
month = apr,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20679",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:06 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Jan 2007",
}
@Article{Fan:2007:CLS,
author = "W. J. Fan and R. Q. Zhang and Shubin Liu",
title = "Computation of large systems with an economic basis
set: {Structures} and reactivity indices of nucleic
acid base pairs from density functional theory",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "5",
pages = "967--974",
day = "15",
month = apr,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20670",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:06 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "31 Jan 2007",
}
@Article{Ji:2007:KMH,
author = "Yue-meng Ji and Xiao-lei Zhao and Ze-sheng Li and
Jing-yao Liu",
title = "Kinetic mechanism of the hydrogen abstraction
reactions of the chlorine atoms with {CH$_3$CF$_2$Cl}
and {CH$_3$CFCl$_2$}: a dual level direct dynamics
study",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "5",
pages = "975--983",
day = "15",
month = apr,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20665",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:06 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "31 Jan 2007",
}
@Article{Inaba:2007:DPD,
author = "Toru Inaba and Fumitoshi Sato",
title = "Development of parallel density functional program
using distributed matrix to calculate all-electron
canonical wavefunction of large molecules",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "5",
pages = "984--995",
day = "15",
month = apr,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20549",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:06 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "31 Jan 2007",
}
@Article{Tejero:2007:PDS,
author = "Ismael Tejero and {\`A}ngels Gonz{\'a}lez-Lafont and
Jos{\'e} M. Lluch",
title = "A {PM3/d} specific reaction parameterization for iron
atom in the hydrogen abstraction catalyzed by soybean
lipoxygenase-1",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "6",
pages = "997--1005",
day = "30",
month = apr,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20609",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:06 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Feb 2007",
}
@Article{Vchirawongkwin:2007:TSS,
author = "Viwat Vchirawongkwin and Thomas S. Hofer and Bernhard
R. Randolf and Bernd M. Rode",
title = "Tl({I})-the strongest structure-breaking metal ion in
water? {A} quantum mechanical\slash molecular
mechanical simulation study",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "6",
pages = "1006--1016",
day = "30",
month = apr,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20583",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:06 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "31 Jan 2007",
}
@Article{Cordomi:2007:EDT,
author = "Arnau Cordom{\'\i} and Olle Edholm and Juan J. Perez",
title = "Effect of different treatments of long-range
interactions and sampling conditions in molecular
dynamic simulations of rhodopsin embedded in a
dipalmitoyl phosphatidylcholine bilayer",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "6",
pages = "1017--1030",
day = "30",
month = apr,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20579",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:06 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "31 Jan 2007",
}
@Article{Marabotti:2007:NCS,
author = "Anna Marabotti and Giovanni Colonna and Angelo
Facchiano",
title = "New computational strategy to analyze the interactions
of {ER$\alpha$} and {ER$\beta$} with different {ERE}
sequences",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "6",
pages = "1031--1041",
day = "30",
month = apr,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20582",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:06 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "31 Jan 2007",
}
@Article{Gonzalez-diaz:2007:CCA,
author = "Humberto Gonz{\'a}lez-d{\'\i}az and Liane
Sa{\'\i}z-urra and Reinaldo Molina and Yenny
Gonz{\'a}lez-d{\'\i}az and Angeles
S{\'a}nchez-gonz{\'a}lez",
title = "Computational chemistry approach to protein kinase
recognition using {$3$D} stochastic {van der Waals}
spectral moments",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "6",
pages = "1042--1048",
day = "30",
month = apr,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20649",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:06 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "31 Jan 2007",
}
@Article{Gonzalez-diaz:2007:RCN,
author = "Humberto Gonz{\'a}lez-d{\'\i}az and Guillerm{\'\i}n
Ag{\"u}ero-chapin and Javier Varona and Reinaldo Molina
and Giovanna Delogu and Lourdes Santana and Eugenio
Uriarte and Gianni Podda",
title = "{$2$D-RNA}-coupling numbers: a new computational
chemistry approach to link secondary structure topology
with biological function",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "6",
pages = "1049--1056",
day = "30",
month = apr,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20576",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:06 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Feb 2007",
}
@Article{Vchirawongkwin:2007:QMM,
author = "Viwat Vchirawongkwin and Thomas S. Hofer and Bernhard
R. Randolf and Bernd M. Rode",
title = "Quantum mechanical\slash molecular mechanical
simulations of the {Tl(III)} ion in water",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "6",
pages = "1057--1067",
day = "30",
month = apr,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20486",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:06 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Feb 2007",
}
@Article{Jagielska:2007:ITF,
author = "Anna Jagielska and Harold A. Scheraga",
title = "Influence of temperature, friction, and random forces
on folding of the {B}-domain of staphylococcal protein
{A}: {All}-atom molecular dynamics in implicit
solvent",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "6",
pages = "1068--1082",
day = "30",
month = apr,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20631",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:06 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Feb 2007",
}
@Article{Soderhjelm:2007:ADM,
author = "P. S{\"o}derhjelm and J. W. Krogh and G. Karlstr{\"o}m
and U. Ryde and R. Lindh",
title = "Accuracy of distributed multipoles and
polarizabilities: {Comparison} between the {LoProp} and
{MpProp} models",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "6",
pages = "1083--1090",
day = "30",
month = apr,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20632",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:06 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Feb 2007",
}
@Article{Yuki:2007:IIM,
author = "Hitomi Yuki and Yoshikazu Tanaka and Masayuki Hata and
Hidenori Ishikawa and Saburo Neya and Tyuji Hoshino",
title = "Implementation of $\pi$-$\pi$ interactions in
molecular dynamics simulation",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "6",
pages = "1091--1099",
day = "30",
month = apr,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20557",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:06 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Feb 2007",
}
@Article{Kim:2007:CVM,
author = "Kyoung Hoon Kim and Jaehoon Jung and Bo Keun Park and
Young-Kyu Han and Joon T. Park",
title = "Cyclic voltammetry modeling, geometries, and
electronic properties for metallofullerene complexes
with $\mu_3$--$\eta^2$: $\eta^2$: {$\eta^2$-C$_{60}$}
bonding mode",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "6",
pages = "1100--1106",
day = "30",
month = apr,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20639",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:06 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Feb 2007",
}
@Article{Lee:2007:CSM,
author = "Sang-Ho Lee and Kim Palmo and Samuel Krimm",
title = "A comparative study of molecular dynamics in
{Cartesian} and in internal coordinates: {Dynamical}
instability in the latter caused by nonlinearity of the
equations of motion",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "6",
pages = "1107--1118",
day = "30",
month = apr,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20627",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:06 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Feb 2007",
}
@Article{Alcaro:2007:QFA,
author = "S. Alcaro and F. Gasparrini and O. Incani and L.
Caglioti and M. Pierini and C. Villani",
title = "``Quasi flexible'' automatic docking processing for
studying stereoselective recognition mechanisms, part
2: {Prediction} of {$\Delta\Delta$G} of complexation
and {$^1$H-NMR NOE} correlation",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "6",
pages = "1119--1128",
day = "30",
month = apr,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20655",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:06 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Feb 2007",
}
@Article{Saito:2007:NMD,
author = "Minoru Saito and Isao Okazaki",
title = "A 45-ns molecular dynamics simulation of hemoglobin in
water by vectorizing and parallelizing {COSMOS90} on
the earth simulator: {Dynamics} of tertiary and
quaternary structures",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "6",
pages = "1129--1136",
day = "30",
month = apr,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20640",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:06 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Feb 2007",
}
@Article{Otsuka:2007:WTA,
author = "Takao Otsuka and Hiromi Nakai",
title = "Wavelet transform analysis of ab initio molecular
dynamics simulation: {Application} to core-excitation
dynamics of {BF$_3$}",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "6",
pages = "1137--1144",
day = "30",
month = apr,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20599",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:06 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Feb 2007",
}
@Article{Huey:2007:SFE,
author = "Ruth Huey and Garrett M. Morris and Arthur J. Olson
and David S. Goodsell",
title = "A semiempirical free energy force field with
charge-based desolvation",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "6",
pages = "1145--1152",
day = "30",
month = apr,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20634",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:06 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Feb 2007",
}
@Article{Zhang:2007:TSB,
author = "Hui Zhang and Gui-Ling Zhang and Li Wang and Bo Liu
and Xiao-Yang Yu and Ze-Sheng Li",
title = "Theoretical study on the {Br + CH$_3$SCH$_3$}
reaction",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "7",
pages = "1153--1159",
month = may,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20646",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:06 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 Feb 2007",
}
@Article{Sousa:2007:TSF,
author = "S{\'e}rgio Filipe Sousa and Pedro Alexandrino
Fernandes and Maria Jo{\~a}o Ramos",
title = "Theoretical studies on farnesyl transferase:
{Evidence} for thioether product coordination to the
active-site zinc sphere",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "7",
pages = "1160--1168",
month = may,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20577",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:06 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 Mar 2007",
}
@Article{Tafipolsky:2007:IPM,
author = "Maxim Tafipolsky and Saeed Amirjalayer and Rochus
Schmid",
title = "Ab initio parametrized {MM3} force field for the
metal-organic framework {MOF-5}",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "7",
pages = "1169--1176",
month = may,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20648",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:06 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Feb 2007",
}
@Article{Call:2007:GMS,
author = "Seth T. Call and Dmitry Yu. Zubarev and Alexander I.
Boldyrev",
title = "Global minimum structure searches via particle swarm
optimization",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "7",
pages = "1177--1186",
month = may,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20621",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:06 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Feb 2007",
}
@Article{DeSancho:2007:ECG,
author = "David {De Sancho} and Antonio Rey",
title = "Evaluation of coarse grained models for hydrogen bonds
in proteins",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "7",
pages = "1187--1199",
month = may,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20619",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:06 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Feb 2007",
}
@Article{Matamala:2007:SAI,
author = "Adelio R. Matamala and Daniel E. Almonacid and
Maximiliano F. Figueroa and Jos{\'e}
Mart{\'\i}nez-oyanedel and Marta C. Bunster",
title = "A semiempirical approach to the intra-phycocyanin and
inter-phycocyanin fluorescence resonance
energy-transfer pathways in phycobilisomes",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "7",
pages = "1200--1207",
month = may,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20628",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:06 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Feb 2007",
}
@Article{Palermo:2007:ABI,
author = "Nicholas Y. Palermo and J{\'o}zsef Csontos and Michael
C. Owen and Richard F. Murphy and S{\'a}ndor Lovas",
title = "Aromatic-backbone interactions in model
$\alpha$-helical peptides",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "7",
pages = "1208--1214",
month = may,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20578",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:06 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
note = "See erratum \cite{Palermo:2007:ABIb}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Feb 2007",
}
@Article{Ford:2007:AFC,
author = "Alan R. Ford and Tomasz Janowski and Peter Pulay",
title = "Array files for computational chemistry: {MP2}
energies",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "7",
pages = "1215--1220",
month = may,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20630",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:06 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Feb 2007",
}
@Article{Zhao:2007:CDQ,
author = "Yan-Li Zhao and Wei Kan and Hua Zhong and Hai-Tao Yu
and Hong-Gang Fu",
title = "Combined {DFT}, {QCISD(T)}, and {G2} mechanism
investigation for the reactions of carbon monophosphide
{CP} with unsaturated hydrocarbons allene
{CH$_2$CCH$_2$} and methylacetylene {CH$_3$CCH}",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "7",
pages = "1221--1233",
month = may,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20611",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:06 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Feb 2007",
}
@Article{Zhu:2007:SOS,
author = "Fangqiang Zhu and Dimitris K. Agrafiotis",
title = "Self-organizing superimposition algorithm for
conformational sampling",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "7",
pages = "1234--1239",
month = may,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20622",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:06 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Feb 2007",
}
@Article{Kadossov:2007:ESP,
author = "Evgueni B. Kadossov and Karen J. Gaskell and Marjorie
A. Langell",
title = "Effect of surrounding point charges on the density
functional calculations of {Ni$_x$O$_x$} clusters ($x =
4$--$12$)",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "7",
pages = "1240--1251",
month = may,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20669",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:06 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Feb 2007",
}
@Article{Cuadrado:2007:QMB,
author = "Manuel Urbano Cuadrado and Irene Luque Ruiz and Miguel
{\'A}ngel G{\'o}mez-Nieto",
title = "{QSAR} models based on isomorphic and nonisomorphic
data fusion for predicting the blood brain barrier
permeability",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "7",
pages = "1252--1260",
month = may,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20671",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:06 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Feb 2007",
}
@Article{Elking:2007:GID,
author = "Dennis Elking and Tom Darden and Robert J. Woods",
title = "{Gaussian} induced dipole polarization model",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "7",
pages = "1261--1274",
month = may,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20574",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:06 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Feb 2007",
}
@Article{Nantasenamat:2007:PGS,
author = "Chanin Nantasenamat and Chartchalerm
Isarankura-Na-Ayudhya and Natta Tansila and Thanakorn
Naenna and Virapong Prachayasittikul",
title = "Prediction of {GFP} spectral properties using
artificial neural network",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "7",
pages = "1275--1289",
month = may,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20656",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:06 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Feb 2007",
}
@Article{Grafton:2007:VFW,
author = "Anthony K. Grafton",
title = "{Vibalizer}: a free, {Web}-based tool for rapid,
quantitative comparison and analysis of calculated
vibrational modes",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "7",
pages = "1290--1305",
month = may,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20642",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:06 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Feb 2007",
}
@Article{Tew:2007:ECM,
author = "David P. Tew and Wim Klopper and Trygve Helgaker",
title = "Electron correlation: the many-body problem at the
heart of chemistry",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "8",
pages = "1307--1320",
month = jun,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20581",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:06 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "31 Jan 2007",
}
@Article{Jena:2007:FNO,
author = "N. R. Jena and P. C. Mishra",
title = "Formation of 8-nitroguanine and 8-oxoguanine due to
reactions of peroxynitrite with guanine",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "8",
pages = "1321--1335",
month = jun,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20607",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:06 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "2 Feb 2007",
}
@Article{Leaver-Fay:2007:MSA,
author = "Andrew Leaver-Fay and Glenn L. Butterfoss and Jack
Snoeyink and Brian Kuhlman",
title = "Maintaining solvent accessible surface area under
rotamer substitution for protein design",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "8",
pages = "1336--1341",
month = jun,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20626",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:06 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 Feb 2007",
}
@Article{Mckee:2007:MNF,
author = "Michael L. Mckee",
title = "Modeling the nitrogenase {FeMo} cofactor with
high-spin {Fe$_8$S$_9$X$^+$ (X = N, C)} clusters. {Is}
the first step for {N$_2$} reduction to {NH$_3$} a
concerted dihydrogen transfer?",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "8",
pages = "1342--1356",
month = jun,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20635",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:06 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Feb 2007",
}
@Article{Lai:2007:COR,
author = "Chin-Hung Lai and Pi-Tai Chou",
title = "Can an {OH} radical form a strong hydrogen bond? {A}
theoretical comparison with {H$_2$O}",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "8",
pages = "1357--1363",
month = jun,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20638",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:06 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 Mar 2007",
}
@Article{Ruvinsky:2007:RBE,
author = "Anatoly M. Ruvinsky",
title = "Role of binding entropy in the refinement of
protein--ligand docking predictions: {Analysis} based
on the use of 11 scoring functions",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "8",
pages = "1364--1372",
month = jun,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20580",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:06 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 Mar 2007",
}
@Article{Kasalova:2007:MST,
author = "Veronika Kasalov{\'a} and Wesley D. Allen and Henry F.
{Schaefer III} and Eszter Czinki and Attila G.
Cs{\'a}sz{\'a}r",
title = "Molecular structures of the two most stable conformers
of free glycine",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "8",
pages = "1373--1383",
month = jun,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20680",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:06 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 Mar 2007",
}
@Article{Lorenz:2007:DDS,
author = "S{\"o}nke Lorenz and Elmar Diederichs and Regina
Telgmann and Christof Sch{\"u}tte",
title = "Discrimination of dynamical system models for
biological and chemical processes",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "8",
pages = "1384--1399",
month = jun,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20674",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:06 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Mar 2007",
}
@Article{Eom:2007:CGP,
author = "Kilho Eom and Seung-Chul Baek and Jung-Hee Ahn and
Sungsoo Na",
title = "Coarse-graining of protein structures for the normal
mode studies",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "8",
pages = "1400--1410",
month = jun,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20672",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:06 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Mar 2007",
}
@Article{Lopez:2007:PDD,
author = "Carlos Silva L{\'o}pez and Olalla Nieto Faza and
Jos{\'e} A. Souto and Rosana {\'A}lvarez and {\'A}ngel
R. {De Lera}",
title = "Pseudopericyclic design drives antara-antara [1,5]
methylene sigmatropic shifts from a stepwise to a
concerted mechanism",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "8",
pages = "1411--1416",
month = jun,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20620",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:06 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Mar 2007",
}
@Article{Hou:2007:DSD,
author = "Jin Qiang Hou and Hong Seok Kang",
title = "A {DFT} study on the dimerization of {C$_{62}$},
{H$_2$C$_{62}$}, and {F$_2$C$_{62}$}",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "8",
pages = "1417--1426",
month = jun,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20658",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:06 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "2 Mar 2007",
}
@Article{Yang:2007:DLS,
author = "Xiaoli Yang and Wensheng Cai and Xueguang Shao",
title = "A dynamic lattice searching method with constructed
core for optimization of large {Lennard-Jones}
clusters",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "8",
pages = "1427--1433",
month = jun,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20668",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:06 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Mar 2007",
}
@Article{Dai:2007:LRM,
author = "Qi Dai and Xiao-Qing Liu and Tian-Ming Wang and Damir
Vukicevic",
title = "Linear regression model of {DNA} sequences and its
application",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "8",
pages = "1434--1445",
month = jun,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20556",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:06 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "2 Mar 2007",
}
@Article{Li:2007:QCS,
author = "Qian Shu Li and Yu Xu",
title = "A quantum chemistry study: a new kind of boron
nitrides",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "8",
pages = "1446--1455",
month = jun,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20558",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:06 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Mar 2007",
}
@Article{Begue:2007:VAC,
author = "Didier Begue and Claude Pouchan",
title = "Vibrational anharmonic calculations in solution:
{Performance} of various {DFT} approaches",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "8",
pages = "1456--1462",
month = jun,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20693",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:06 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "2 Mar 2007",
}
@Article{Lin:2007:UPA,
author = "Hao Lin and Qian-Zhong Li",
title = "Using pseudo amino acid composition to predict protein
structural class: {Approached} by incorporating 400
dipeptide components",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "9",
pages = "1463--1466",
day = "15",
month = jul,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20554",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:07 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Mar 2007",
}
@Article{Li:2007:EPT,
author = "Wei-Qi Li and Wei-Quan Tian and Ji-Kang Feng and
Zi-Zhong Liu and Ai-Min Ren and Chia-Chung Sun and
Yuriko Aoki",
title = "Electronic properties of tricoordinated phosphorus in
hexagonal phosphininium compounds and molecular
aromaticity",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "9",
pages = "1467--1475",
day = "15",
month = jul,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20650",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:07 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Mar 2007",
}
@Article{Fedorov:2007:ATB,
author = "Dmitri G. Fedorov and Kazuya Ishimura and Toyokazu
Ishida and Kazuo Kitaura and Peter Pulay and Shigeru
Nagase",
title = "Accuracy of the three-body fragment molecular orbital
method applied to {M{\o}ller--Plesset} perturbation
theory",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "9",
pages = "1476--1484",
day = "15",
month = jul,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20645",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:07 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Mar 2007",
}
@Article{Woodcock:2007:IQC,
author = "H. Lee {Woodcock III} and Milan Hodo{\v{s}}{\v{c}}ek
and Andrew T. B. Gilbert and Peter M. W. Gill and Henry
F. {Schaefer III} and Bernard R. Brooks",
title = "Interfacing {Q-Chem} and {CHARMM} to perform {QM\slash
MM} reaction path calculations",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "9",
pages = "1485--1502",
day = "15",
month = jul,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20587",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:07 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "2 Mar 2007",
}
@Article{Raub:2007:QCI,
author = "Stephan Raub and Christel M. Marian",
title = "Quantum chemical investigation of hydrogen-bond
strengths and partition into donor and acceptor
contributions",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "9",
pages = "1503--1515",
day = "15",
month = jul,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20673",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:07 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "2 Apr 2007",
}
@Article{Vila:2007:AMI,
author = "Antonio Vila and Ricardo A. Mosquera",
title = "Atoms in molecules interpretation of the anomeric
effect in the {O\bond{}C\bond{}O} unit",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "9",
pages = "1516--1530",
day = "15",
month = jul,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20585",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:07 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Mar 2007",
}
@Article{Waller:2007:VCG,
author = "Mark P. Waller and Michael B{\"u}hl",
title = "Vibrational corrections to geometries of transition
metal complexes from density functional theory",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "9",
pages = "1531--1537",
day = "15",
month = jul,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20678",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:07 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Mar 2007",
}
@Article{Nakagawa:2007:PMP,
author = "Setsuko Nakagawa",
title = "Polarizable model potential function for nucleic acid
bases",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "9",
pages = "1538--1550",
day = "15",
month = jul,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20643",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:07 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 Mar 2007",
}
@Article{Swart:2007:ELN,
author = "Marcel Swart and Miquel Sol{\`a} and F. Matthias
Bickelhaupt",
title = "Energy landscapes of nucleophilic substitution
reactions: a comparison of density functional theory
and coupled cluster methods",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "9",
pages = "1551--1560",
day = "15",
month = jul,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20653",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:07 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 Mar 2007",
}
@Article{Yamabe:2007:TSR,
author = "Shinichi Yamabe and Noriko Tsuchida and Shoko
Yamazaki",
title = "Theoretical study of the role of solvent {H$_2$O} in
neopentyl and pinacol rearrangements",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "9",
pages = "1561--1571",
day = "15",
month = jul,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20690",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:07 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 Mar 2007",
}
@Article{Zwier:2007:HMD,
author = "Matthew C. Zwier and Justin M. Shorb and Brent P.
Krueger",
title = "Hybrid molecular dynamics-quantum mechanics
simulations of solute spectral properties in the
condensed phase: {Evaluation} of simulation
parameters",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "9",
pages = "1572--1581",
day = "15",
month = jul,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20662",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:07 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 Mar 2007",
}
@Article{Lee:2007:DIC,
author = "Edmond P. F. Lee and John M. Dyke and Wan-Ki Chow and
Foo-Tim Chau and Daniel K. W. Mok",
title = "{DFT} and ab initio calculations on two reactions
between hydrogen atoms and the fire suppressants 2-{H}
heptafluoropropane and {CF$_3$Br}",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "9",
pages = "1582--1592",
day = "15",
month = jul,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20695",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:07 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Mar 2007",
}
@Article{Gront:2007:BBQ,
author = "Dominik Gront and Sebastian Kmiecik and Andrzej
Kolinski",
title = "Backbone building from quadrilaterals: a fast and
accurate algorithm for protein backbone reconstruction
from alpha carbon coordinates",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "9",
pages = "1593--1597",
day = "15",
month = jul,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20624",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:07 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 Mar 2007",
}
@Article{Isayev:2007:TCC,
author = "Olexandr Isayev and Leonid Gorb and Jerzy
Leszczynski",
title = "Theoretical calculations: {Can Gibbs} free energy for
intermolecular complexes be predicted efficiently and
accurately?",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "9",
pages = "1598--1609",
day = "15",
month = jul,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20696",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:07 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Mar 2007",
}
@Article{Crawford:2007:POS,
author = "T. Daniel Crawford and C. David Sherrill and Edward F.
Valeev and Justin T. Fermann and Rollin A. King and
Matthew L. Leininger and Shawn T. Brown and Curtis L.
Janssen and Edward T. Seidl and Joseph P. Kenny and
Wesley D. Allen",
title = "{PSI3}: an open-source {Ab Initio} electronic
structure package",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "9",
pages = "1610--1616",
day = "15",
month = jul,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20573",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:07 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "9 Apr 2007",
}
@Article{Danecek:2007:CNS,
author = "Petr Dan{\u{e}}{\v{c}}ek and Petr Bou{\v{r}}",
title = "Comparison of the numerical stability of methods for
anharmonic calculations of vibrational molecular
energies",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "10",
pages = "1617--1624",
day = "30",
month = jul,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20654",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:07 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Mar 2007",
}
@Article{Mandado:2007:CGT,
author = "Marcos Mandado and Mar{\'\i}a J. Gonz{\'a}lez-Moa and
Ricardo A. Mosquera",
title = "Chemical graph theory and $n$-center electron
delocalization indices: a study on polycyclic aromatic
hydrocarbons",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "10",
pages = "1625--1633",
day = "30",
month = jul,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20647",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:07 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 Mar 2007",
}
@Article{Faraldo-Gomez:2007:CCE,
author = "Jos{\'e} D. Faraldo-G{\'o}mez and Beno{\^\i}t Roux",
title = "Characterization of conformational equilibria through
{Hamiltonian} and temperature replica-exchange
simulations: {Assessing} entropic and environmental
effects",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "10",
pages = "1634--1647",
day = "30",
month = jul,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20652",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:07 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 Mar 2007",
}
@Article{Jagielska:2007:OIH,
author = "Anna Jagielska and Jeffrey Skolnick",
title = "Origin of intrinsic $3_{10}$-helix versus strand
stability in homopolypeptides and its implications for
the accuracy of the {AMBER} force field",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "10",
pages = "1648--1657",
day = "30",
month = jul,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20616",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:07 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 Mar 2007",
}
@Article{Li:2007:TSV,
author = "Yongjian Li and Jian Wan and Xin Xu",
title = "Theoretical study of the vertical excited states of
benzene, pyrimidine, and pyrazine by the symmetry
adapted cluster--configuration interaction method",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "10",
pages = "1658--1667",
day = "30",
month = jul,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20555",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:07 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 Mar 2007",
}
@Article{Latek:2007:PSP,
author = "Dorota Latek and Dariusz Ekonomiuk and Andrzej
Kolinski",
title = "Protein structure prediction: {Combining} de novo
modeling with sparse experimental data",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "10",
pages = "1668--1676",
day = "30",
month = jul,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20657",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:07 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 Mar 2007",
}
@Article{Li:2007:SEP,
author = "Ying Li and Di Wu and Zhi-Ru Li and Chia-Chung Sun",
title = "Structural and electronic properties of boron-doped
lithium clusters: ab initio and {DFT} studies",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "10",
pages = "1677--1684",
day = "30",
month = jul,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20637",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:07 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 Mar 2007",
}
@Article{Alexeev:2007:PDD,
author = "Yuri Alexeev and Michael W. Schmidt and Theresa L.
Windus and Mark S. Gordon",
title = "A parallel distributed data {CPHF} algorithm for
analytic {Hessians}",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "10",
pages = "1685--1694",
day = "30",
month = jul,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20633",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:07 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 Mar 2007",
}
@Article{Larin:2007:QSE,
author = "A. V. Larin and W. J. Mortier and D. P. Vercauteren",
title = "Quick scheme for evaluation of atomic charges in
arbitrary aluminophosphate sieves on the basis of
electron densities calculated with {DFT} methods",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "10",
pages = "1695--1703",
day = "30",
month = jul,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20660",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:07 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 Mar 2007",
}
@Article{Fatmi:2007:QMC,
author = "M. Qaiser Fatmi and Thomas S. Hofer and Bernhard R.
Randolf and Bernd M. Rode",
title = "Quantum mechanical charge field molecular dynamics
simulation of the {TiO$^{2+}$} ion in aqueous
solution",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "10",
pages = "1704--1710",
day = "30",
month = jul,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20659",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:07 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 Mar 2007",
}
@Article{Ballester:2007:USR,
author = "Pedro J. Ballester and W. Graham Richards",
title = "Ultrafast shape recognition to search compound
databases for similar molecular shapes",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "10",
pages = "1711--1723",
day = "30",
month = jul,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20681",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:07 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 Mar 2007",
}
@Article{Braga:2007:MDS,
author = "S. F. Braga and D. S. Galv{\~a}o",
title = "Molecular dynamics simulation of single wall carbon
nanotubes polymerization under compression",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "10",
pages = "1724--1734",
day = "30",
month = jul,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20684",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:07 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 Mar 2007",
}
@Article{Chidthong:2007:ESP,
author = "Rungtiwa Chidthong and Supa Hannongbua and Adelia J.
A. Aquino and Peter Wolschann and Hans Lischka",
title = "Excited state properties, fluorescence energies, and
lifetime of a poly(fluorene-pyridine) copolymer, based
on {TD-DFT} investigation",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "10",
pages = "1735--1742",
day = "30",
month = jul,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20685",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:07 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Mar 2007",
}
@Article{Curco:2007:CTM,
author = "David Curc{\'o} and Carlos Alem{\'a}n",
title = "Computational tool to model the packing of polycyclic
chains: {Structural} analysis of amorphous
polythiophene",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "10",
pages = "1743--1749",
day = "30",
month = jul,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20687",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:07 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Mar 2007",
}
@Article{Komeiji:2007:CPE,
author = "Yuto Komeiji and Toyokazu Ishida and Dmitri G. Fedorov
and Kazuo Kitaura",
title = "Change in a protein's electronic structure induced by
an explicit solvent: an ab initio fragment molecular
orbital study of ubiquitin",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "10",
pages = "1750--1762",
day = "30",
month = jul,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20686",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:07 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Mar 2007",
}
@Article{Eslami:2007:MDS,
author = "Hossein Eslami and Florian M{\"u}ller-Plathe",
title = "Molecular dynamics simulation in the grand canonical
ensemble",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "10",
pages = "1763--1773",
day = "30",
month = jul,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20689",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:07 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 Mar 2007",
}
@Article{Brooks:2007:LE,
author = "Charles L. {Brooks III} and Gernot Frenking and
Shigeyoshi Sakaki",
title = "Letter from the {Editors}",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "11",
pages = "1775--1775",
month = aug,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20791",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:07 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "29 May 2007",
}
@Article{So:2007:VEE,
author = "Remmick So and Saman Alavi",
title = "Vertical excitation energies for ribose and
deoxyribose nucleosides",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "11",
pages = "1776--1782",
month = aug,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20699",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:07 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 Mar 2007",
}
@Article{Bohm:2007:IER,
author = "Stanislav B{\"o}hm and Otto Exner",
title = "Inductive effects in radicals calculated from {DFT}
energies; substituted bicyclo[2.2.2]octan-1-yloxy
radicals",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "11",
pages = "1783--1789",
month = aug,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20694",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:07 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "2 Apr 2007",
}
@Article{Gu:2007:IGQ,
author = "Jiande Gu and Jing Wang and Jerzy Leszczynski",
title = "Iso-guanine quintet complexes coordinated by mono
valent cations {(Na$^+$, K$^+$, Rb$^+$, and Cs$^+$)}",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "11",
pages = "1790--1795",
month = aug,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20623",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:07 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "29 Mar 2007",
}
@Article{Mckee:2007:MHE,
author = "Michael L. Mckee",
title = "Modeling hydrogen evolution from the {Fe$_4$S$_4$} and
{Fe$_8$S$_9$X (X = N, C)} clusters. {Can} a {FeS}
high-spin cluster serve as a surrogate for the {FeMo}
cofactor?",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "11",
pages = "1796--1808",
month = aug,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20636",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:07 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 Feb 2007",
}
@Article{Chuang:2007:CRC,
author = "Yao-Yuan Chuang",
title = "Calculating rate constants with updated {Hessians}
using variational transition state theory with
multidimensional tunneling",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "11",
pages = "1809--1816",
month = aug,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20705",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:07 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "2 Apr 2007",
}
@Article{Maul:2007:DSU,
author = "R. Maul and F. Ortmann and M. Preuss and K. Hannewald
and F. Bechstedt",
title = "{DFT} studies using supercells and projector-augmented
waves for structure, energetics, and dynamics of
glycine, alanine, and cysteine",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "11",
pages = "1817--1833",
month = aug,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20683",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:07 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "29 Mar 2007",
}
@Article{Quapp:2007:FTS,
author = "Wolfgang Quapp",
title = "Finding the transition state without initial guess:
the growing string method for {Newton} trajectory to
isomerization and enantiomerization reaction of alanine
dipeptide and poly(15)alanine",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "11",
pages = "1834--1847",
month = aug,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20688",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:07 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 Mar 2007",
}
@Article{Zhang:2007:EPW,
author = "Tian Zhang and Haoping Zheng and Shu Yan",
title = "Equivalent potential of water molecules for electronic
structure of glutamic acid",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "11",
pages = "1848--1857",
month = aug,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20711",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:07 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "2 Apr 2007",
}
@Article{Rathinavelan:2007:ETF,
author = "Thenmalarchelvi Rathinavelan and Wonpil Im",
title = "Explicit treatment of force contribution from
alignment tensor using overdetermined linear equations
and its application in {NMR} structure determination",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "11",
pages = "1858--1864",
month = aug,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20712",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:07 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "2 Apr 2007",
}
@Article{Levashov:2007:QCP,
author = "V. A. Levashov and S. J. L. Billinge and M. F.
Thorpe",
title = "Quantum correction to the pair distribution function",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "11",
pages = "1865--1882",
month = aug,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20713",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:07 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "2 Apr 2007",
}
@Article{Sun:2007:CSE,
author = "Yu Sun and Brian N. Dominy and Robert A. Latour",
title = "Comparison of solvation-effect methods for the
simulation of peptide interactions with a hydrophobic
surface",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "11",
pages = "1883--1892",
month = aug,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20716",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:07 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "2 Apr 2007",
}
@Article{Tsipis:2007:GFE,
author = "Constantinos A. Tsipis and Ioannis G. Depastas and
Christos E. Kefalidis",
title = "Growth format, electronic architecture, magnetic, and
optical properties of aromatic cyclo-{Cu$_3$Au$_3$}
homotops",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "11",
pages = "1893--1908",
month = aug,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20715",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:07 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "2 Apr 2007",
}
@Article{Cruz-Monteagudo:2007:CCD,
author = "Maykel Cruz-Monteagudo and Humberto
Gonz{\'a}lez-D{\'\i}az and Guillerm{\'\i}n
Ag{\"u}ero-Chap{\'\i}n and Lourdes Santana and Fernanda
Borges and Elena Rosa Dom{\'\i}nguez and Gianni Podda
and Eugenio Uriarte",
title = "Computational chemistry development of a unified free
energy {Markov} model for the distribution of 1300
chemicals to 38 different environmental or biological
systems",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "11",
pages = "1909--1923",
month = aug,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20730",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:07 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "2 Apr 2007",
}
@Article{VanDamme:2007:NCP,
author = "Sofie {Van Damme} and Patrick Bultinck",
title = "A new computer program for {QSAR-analysis}:
{ARTE-QSAR}",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "11",
pages = "1924--1928",
month = aug,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20664",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:07 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "29 Mar 2007",
}
@Article{Curco:2007:CGP,
author = "David Curc{\'o} and Carlos Alem{\'a}n",
title = "Coarse-graining: a procedure to generate equilibrated
and relaxed models of amorphous polymers",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "12",
pages = "1929--1935",
month = sep,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20723",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:08 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 Apr 2007",
}
@Article{Berente:2007:CEE,
author = "Imre Berente and Eszter Czinki and G{\'a}bor
N{\'a}ray-szab{\'o}",
title = "A combined electronegativity equalization and
electrostatic potential fit method for the
determination of atomic point charges",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "12",
pages = "1936--1942",
month = sep,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20676",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:08 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 Apr 2007",
}
@Article{Porwal:2007:PSP,
author = "Gaurav Porwal and Swapnil Jain and S. Dhilly Babu and
Deepak Singh and Hemant Nanavati and Santosh Noronha",
title = "Protein structure prediction aided by geometrical and
probabilistic constraints",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "12",
pages = "1943--1952",
month = sep,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20736",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:08 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 Apr 2007",
}
@Article{Jung:2007:FES,
author = "Yousung Jung and Yihan Shao and Martin Head-Gordon",
title = "Fast evaluation of scaled opposite spin second-order
{M{\o}ller--Plesset} correlation energies using
auxiliary basis expansions and exploiting sparsity",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "12",
pages = "1953--1964",
month = sep,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20590",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:08 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Apr 2007",
}
@Article{Gould:2007:CIQ,
author = "Ian R. Gould and Hoda Abdel-Aal Bettley and Richard A.
Bryce",
title = "Correlated ab initio quantum chemical calculations of
di- and trisaccharide conformations",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "12",
pages = "1965--1973",
month = sep,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20738",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:08 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Apr 2007",
}
@Article{Rychkov:2007:JNA,
author = "Georgy Rychkov and Michael Petukhov",
title = "Joint neighbors approximation of macromolecular
solvent accessible surface area",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "12",
pages = "1974--1989",
month = sep,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20550",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:08 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "3 Apr 2007",
}
@Article{Gonzalez-Diaz:2007:CCC,
author = "Humberto Gonz{\'a}lez-D{\'\i}az and Yunierkis
P{\'e}rez-Castillo and Gianni Podda and Eugenio
Uriarte",
title = "Computational chemistry comparison of stable\slash
nonstable protein mutants classification models based
on {$3$D} and topological indices",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "12",
pages = "1990--1995",
month = sep,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20700",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:08 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 Apr 2007",
}
@Article{Moad:2007:NVD,
author = "Andrew J. Moad and Charles W. Moad and John M. Perry
and Ronald D. Wampler and G. Scott Goeken and Nathan J.
Begue and Tian Shen and Randy Heiland and Garth J.
Simpson",
title = "{NLOPredict}: Visualization and data analysis software
for nonlinear optics",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "12",
pages = "1996--2002",
month = sep,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20706",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:08 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 Apr 2007",
}
@Article{Akama:2007:IDC,
author = "Tomoko Akama and Masato Kobayashi and Hiromi Nakai",
title = "Implementation of divide-and-conquer method including
{Hartree--Fock} exchange interaction",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "12",
pages = "2003--2012",
month = sep,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20707",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:08 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Apr 2007",
}
@Article{Bachler:2007:ONA,
author = "Vinzenz Bachler",
title = "Orthogonal natural atomic orbitals form an appropriate
one-electron basis for expanding {CASSCF} wave
functions into localized bonding schemes and their
weights",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "12",
pages = "2013--2019",
month = sep,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20718",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:08 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "3 Apr 2007",
}
@Article{Nikitin:2007:NSS,
author = "Alexei M. Nikitin and Alexander P. Lyubartsev",
title = "New six-site acetonitrile model for simulations of
liquid acetonitrile and its aqueous mixtures",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "12",
pages = "2020--2026",
month = sep,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20721",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:08 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 Apr 2007",
}
@Article{Zeng:2007:EAH,
author = "T. Zeng and Z. Jamshidi and H. Mori and E. Miyoshi and
M. Klobukowski",
title = "Electron affinities of heavier phosphoryl and
thiophosphoryl halides {APX$_3$ (A = O, S and X = Br,
I)}",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "12",
pages = "2027--2033",
month = sep,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20726",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:08 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Apr 2007",
}
@Article{Ishimura:2007:NPA,
author = "Kazuya Ishimura and Peter Pulay and Shigeru Nagase",
title = "New parallel algorithm for {MP2} energy gradient
calculations",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "12",
pages = "2034--2042",
month = sep,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20731",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:08 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 Apr 2007",
}
@Article{Du:2007:PRD,
author = "Qi-Shi Du and Ri-Bo Huang and Yu-Tuo Wei and Cheng-Hua
Wang and Kuo-Chen Chou",
title = "Peptide reagent design based on physical and chemical
properties of amino acid residues",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "12",
pages = "2043--2050",
month = sep,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20732",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:08 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 Apr 2007",
}
@Article{Jojart:2007:PGA,
author = "Bal{\'a}zs J{\'o}j{\'a}rt and Tam{\'a}s A. Martinek",
title = "Performance of the general {AMBER} force field in
modeling aqueous {POPC} membrane bilayers",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "12",
pages = "2051--2058",
month = sep,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20748",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:08 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Apr 2007",
}
@Article{Wroblewska:2007:CPB,
author = "Liliana Wroblewska and Jeffrey Skolnick",
title = "Can a physics-based, all-atom potential find a
protein's native structure among misfolded structures?
{I}. {Large} scale {AMBER} benchmarking",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "12",
pages = "2059--2066",
month = sep,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20720",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:08 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "3 Apr 2007",
}
@Article{Imamura:2007:DCE,
author = "Yutaka Imamura and Takao Otsuka and Hiromi Nakai",
title = "Description of core excitations by time-dependent
density functional theory with local density
approximation, generalized gradient approximation,
meta-generalized gradient approximation, and hybrid
functionals",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "12",
pages = "2067--2074",
month = sep,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20724",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:08 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Apr 2007",
}
@Article{Kutzner:2007:SPG,
author = "Carsten Kutzner and David {Van Der Spoel} and Martin
Fechner and Erik Lindahl and Udo W. Schmitt and Bert L.
{De Groot} and Helmut Grubm{\"u}ller",
title = "Speeding up parallel {GROMACS} on high-latency
networks",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "12",
pages = "2075--2084",
month = sep,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20703",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:08 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "2 Apr 2007",
}
@Article{Ferrante:2007:TSI,
author = "Francesco Ferrante and Gianfranco {La Manna}",
title = "Theoretical study of the interaction between sodium
ion and a cyclopeptidic tubular structure",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "13",
pages = "2085--2090",
month = oct,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20677",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:08 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 Apr 2007",
}
@Article{Chen:2007:SEO,
author = "Run-Feng Chen and Chao Zheng and Qu-Li Fan and Wei
Huang",
title = "Structural, electronic, and optical properties of
9-heterofluorenes: a quantum chemical study",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "13",
pages = "2091--2101",
month = oct,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20591",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:08 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 Apr 2007",
}
@Article{Gonzalez:2007:AERa,
author = "Javier Gonz{\'a}lez and Xavier Gim{\'e}nez and Josep
Maria Bofill",
title = "Algorithm to evaluate rate constants for polyatomic
chemical reactions. {I}. {Theory} and computational
details",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "13",
pages = "2102--2110",
month = oct,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20728",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:08 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 Apr 2007",
}
@Article{Gonzalez:2007:AERb,
author = "Javier Gonz{\'a}lez and Xavier Gim{\'e}nez and Josep
Maria Bofill",
title = "Algorithm to evaluate rate constants for polyatomic
chemical reactions. {II}. {Applications}",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "13",
pages = "2111--2121",
month = oct,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20729",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:08 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 Apr 2007",
}
@Article{Yanover:2007:DEE,
author = "Chen Yanover and Menachem Fromer and Julia M.
Shifman",
title = "Dead-end elimination for multistate protein design",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "13",
pages = "2122--2129",
month = oct,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20661",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:08 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 Apr 2007",
}
@Article{Buttingsrud:2007:VCP,
author = "B{\aa}rd Buttingsrud and Bj{\o}rn K. Alsberg and
Per-Olof {\AA}strand",
title = "Validation of critical points in the electron density
as descriptors by building quantitative
structure--property relationships for the atomic polar
tensor",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "13",
pages = "2130--2139",
month = oct,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20666",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:08 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Apr 2007",
}
@Article{Capar:2007:OEE,
author = "Mine Ilk Capar and Emine Cebe",
title = "Odd--even effects in the homologous series of
alkyl-cyanobiphenyl liquid crystals: a molecular
dynamic study",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "13",
pages = "2140--2146",
month = oct,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20704",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:08 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 Apr 2007",
}
@Article{Zheng:2007:CSS,
author = "Jingjing Zheng and Ahmet Altun and Walter Thiel",
title = "Common system setup for the entire catalytic cycle of
cytochrome {P450$_{cam}$} in quantum mechanical\slash
molecular mechanical studies",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "13",
pages = "2147--2158",
month = oct,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20701",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:08 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 Apr 2007",
}
@Article{Zanasi:2007:CDN,
author = "R. Zanasi and S. Pelloni and P. Lazzeretti",
title = "Chiral discrimination via nuclear magnetic shielding
polarisabilities from {NMR} spectroscopy: {Theoretical}
study of ({R$_a$})-1,3-dimethylallene, (2
{R})-2-methyloxirane, and (2 {R})-
{$N$}-methyloxaziridine",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "13",
pages = "2159--2163",
month = oct,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20708",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:08 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 Apr 2007",
}
@Article{Zhu:2007:CIS,
author = "Yuanqiang Zhu and Yong Guo and Lidong Zhang and
Daiqian Xie",
title = "A computational investigation on the sequential
rearrangement mechanism of
2-allyl-2,4,5-hexatrienaldehyde involving
[1,5]-hydrogen migration and
8$\pi$-electrocyclization",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "13",
pages = "2164--2169",
month = oct,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20714",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:08 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 Apr 2007",
}
@Article{Porta:2007:CMM,
author = "Josep M. Porta and Llu{\'\i}s Ros and Federico Thomas
and Francesc Corcho and Josep Cant{\'o} and Juan
Jes{\'u}s P{\'e}rez",
title = "Complete maps of molecular-loop conformational
spaces",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "13",
pages = "2170--2189",
month = oct,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20733",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:08 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 Apr 2007",
}
@Article{Cheng:2007:ESC,
author = "L. Cheng and M. Y. Wang and Z. J. Wu and Z. M. Su",
title = "Electronic structures and chemical bonding in 4d
transition metal monohalides",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "13",
pages = "2190--2202",
month = oct,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20734",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:08 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 Apr 2007",
}
@Article{Milani:2007:GAD,
author = "G. Milani and F. Milani",
title = "Genetic algorithm for the determination of binodal
curves in ternary systems polymer--liquid(1)--liquid(2)
and polymer(1)--polymer(2)--solvent",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "13",
pages = "2203--2215",
month = oct,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20735",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:08 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 Apr 2007",
}
@Article{Vilar:2007:IDS,
author = "Santiago Vilar and M. Carmen Villaverde and Fredy
Sussman",
title = "Inhibitor docking screened by the modified {SAFE\_p}
scoring function: {Application} to cyclic urea {HIV-1
PR} inhibitors",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "13",
pages = "2216--2225",
month = oct,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20741",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:08 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 Apr 2007",
}
@Article{Budzelaar:2007:GOU,
author = "Peter H. M. Budzelaar",
title = "Geometry optimization using generalized, chemically
meaningful constraints",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "13",
pages = "2226--2236",
month = oct,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20740",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:08 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 Apr 2007",
}
@Article{Fukuzawa:2007:III,
author = "Kaori Fukuzawa and Yuto Komeiji and Yuji Mochizuki and
Akifumi Kato and Tatsuya Nakano and Shigenori Tanaka",
title = "Intra- and intermolecular interactions between
cyclic-{AMP} receptor protein and {DNA}: ab initio
fragment molecular orbital study",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "13",
pages = "2237--2239",
month = oct,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20803",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:08 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Jun 2007",
}
@Article{Bui:2007:WAM,
author = "Huynh-Hoa Bui and Alexandra J. Schiewe and Ian S.
Haworth",
title = "{WATGEN}: an algorithm for modeling water networks at
protein--protein interfaces",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "14",
pages = "2241--2251",
day = "15",
month = nov,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20751",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:08 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 Apr 2007",
}
@Article{Pykavy:2007:SQC,
author = "Mikhail Pykavy and Christoph {Van W{\"u}llen}",
title = "A systematic quantum chemical investigation of the {C
H} bond activation in methane by gas phase vanadium
oxide cation {VO$^+$}",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "14",
pages = "2252--2259",
day = "15",
month = nov,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20584",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:08 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "3 May 2007",
}
@Article{Zhang:2007:SEG,
author = "Guiling Zhang and Hui Zhang and Miao Sun and Yanhong
Liu and Xiaohong Pang and Xiaoyang Yu and Bo Liu and
Zesheng Li",
title = "Substitution effect on the geometry and electronic
structure of the ferrocene",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "14",
pages = "2260--2274",
day = "15",
month = nov,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20629",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:08 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "2 Jul 2007",
}
@Article{Piacenza:2007:CQC,
author = "M. Piacenza and I. Hyla-Kryspin and S. Grimme",
title = "A comparative quantum chemical study of the ruthenium
catalyzed olefin metathesis",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "14",
pages = "2275--2285",
day = "15",
month = nov,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20709",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:08 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 Jul 2007",
}
@Article{Zou:2007:TSL,
author = "Wenli Zou and Wenjian Liu",
title = "Theoretical study on the low-lying electronic states
of {NiH} and {NiAt}",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "14",
pages = "2286--2298",
day = "15",
month = nov,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20742",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:08 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 Apr 2007",
}
@Article{Schreiber:2007:SBA,
author = "Marko Schreiber and Leticia Gonz{\'a}lez",
title = "Structure and bonding of {Ag(I)--DNA} base complexes
and {Ag(I)}--adenine--cytosine mispairs: an ab initio
study",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "14",
pages = "2299--2308",
day = "15",
month = nov,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20743",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:08 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 Apr 2007",
}
@Article{Kent:2007:EAF,
author = "David R. {Kent IV} and Richard P. Muller and Amos G.
Anderson and William A. {Goddard III} and Michael T.
Feldmann",
title = "Efficient algorithm for ``on-the-fly'' error analysis
of local or distributed serially correlated data",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "14",
pages = "2309--2316",
day = "15",
month = nov,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20746",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:08 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "2 May 2007",
}
@Article{Henn:2007:CIM,
author = "Julian Henn and Dirk Leusser and Dietmar Stalke",
title = "Chemical interpretation of molecular electron density
distributions",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "14",
pages = "2317--2324",
day = "15",
month = nov,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20747",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:08 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Jul 2007",
}
@Article{Kloppmann:2007:EDE,
author = "Edda Kloppmann and G. Matthias Ullmann and Torsten
Becker",
title = "An extended dead-end elimination algorithm to
determine gap-free lists of low energy states",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "14",
pages = "2325--2335",
day = "15",
month = nov,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20749",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:08 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 Apr 2007",
}
@Article{Yu:2007:PRI,
author = "Xinliang Yu and Bing Yi and Xueye Wang",
title = "Prediction of refractive index of vinyl polymers by
using density functional theory",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "14",
pages = "2336--2341",
day = "15",
month = nov,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20752",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:08 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "2 May 2007",
}
@Article{Zhang:2007:NID,
author = "Xizhen Zhang and Jiawei Luo and Li Yang",
title = "New invariant of {DNA} sequence based on
{$3$DD}-curves and its application on phylogeny",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "14",
pages = "2342--2346",
day = "15",
month = nov,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20760",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:08 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "2 May 2007",
}
@Article{Hu:2007:WSB,
author = "Zengjian Hu and William Southerland",
title = "{Windock}: Structure-based drug discovery on
{Windows}-based {PCs}",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "14",
pages = "2347--2351",
day = "15",
month = nov,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20756",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:08 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "2 May 2007",
}
@Article{Ekanayake:2007:MTS,
author = "Kaushalya S. Ekanayake and Pierre R. Lebreton",
title = "Model transition states for methane diazonium ion
methylation of guanine runs in oligomeric {DNA}",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "14",
pages = "2352--2365",
day = "15",
month = nov,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20754",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:08 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "2 May 2007",
}
@Article{Nifosi:2007:VSS,
author = "Riccardo Nifos{\'\i} and Pietro Amat and Valentina
Tozzini",
title = "Variation of spectral, structural, and vibrational
properties within the intrinsically fluorescent
proteins family: a density functional study",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "14",
pages = "2366--2377",
day = "15",
month = nov,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20764",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:08 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "29 Jun 2007",
}
@Article{Chowdry:2007:OOL,
author = "Arnab B. Chowdry and Kimberly A. Reynolds and Melinda
S. Hanes and Mark Voorhies and Navin Pokala and Tracy
M. Handel",
title = "An object-oriented library for computational protein
design",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "14",
pages = "2378--2388",
day = "15",
month = nov,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20727",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:08 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 Apr 2007",
}
@Article{Ruedenberg:2007:EWD,
author = "Klaus Ruedenberg and Michael W. Schmidt",
title = "Erratum: {Why does electron sharing lead to covalent
bonding? A variational analysis}",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "14",
pages = "2389--2389",
day = "15",
month = nov,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20762",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:08 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
note = "See \cite{Ruedenberg:2007:WDE}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 Jul 2007",
}
@Article{Chen:2007:MMM,
author = "Kuo-Hsiang Chen and Jenn-Huei Lii and Yi Fan and
Norman L. Allinger",
title = "Molecular mechanics {(MM4)} study of amines",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "15",
pages = "2391--2412",
day = "30",
month = nov,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20737",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:08 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 May 2007",
}
@Article{Zhou:2007:NSE,
author = "Congyi Zhou and Changming Nie and Shan Li and Zhonghai
Li",
title = "A novel semi-empirical topological descriptor {Nt} and
the application to study on {QSPR\slash QSAR}",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "15",
pages = "2413--2423",
day = "30",
month = nov,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20540",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:08 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "3 May 2007",
}
@Article{Anjima:2007:RMC,
author = "Hidenori Anjima and Shinya Tsukamoto and Hirotoshi
Mori and Masaki Mine and Mariusz Klobukowski and Eisaku
Miyoshi",
title = "Revised model core potentials of $s$-block elements",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "15",
pages = "2424--2430",
day = "30",
month = nov,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20612",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:08 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 Aug 2007",
}
@Article{Wu:2007:SSC,
author = "Anan Wu and Ying Zhang and Xin Xu and Yijing Yan",
title = "Systematic studies on the computation of nuclear
magnetic resonance shielding constants and chemical
shifts: the density functional models",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "15",
pages = "2431--2442",
day = "30",
month = nov,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20641",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:08 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "22 Aug 2007",
}
@Article{Hasegawa:2007:ESG,
author = "Jun-Ya Hasegawa and Kazuhiro Fujimoto and Ben Swerts
and Tomoo Miyahara and Hiroshi Nakatsuji",
title = "Excited states of {GFP} chromophore and active site
studied by the {SAC--CI} method: {Effect} of
protein-environment and mutations",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "15",
pages = "2443--2452",
day = "30",
month = nov,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20667",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:08 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Aug 2007",
}
@Article{Fischer:2007:IBC,
author = "Alexander Fischer and Sonja Waldhausen and Illia
Horenko and Eike Meerbach and Christof Sch{\"u}tte",
title = "Identification of biomolecular conformations from
incomplete torsion angle observations by hidden
{Markov} models",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "15",
pages = "2453--2464",
day = "30",
month = nov,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20692",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:08 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 Aug 2007",
}
@Article{Slepoy:2007:SGO,
author = "A. Slepoy and M. D. Peters and A. P. Thompson",
title = "Searching for globally optimal functional forms for
interatomic potentials using genetic programming with
parallel tempering",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "15",
pages = "2465--2471",
day = "30",
month = nov,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20710",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:08 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Jun 2007",
}
@Article{Kan:2007:TIP,
author = "Wei Kan and Hai-Tao Yu and Hong-Gang Fu and Yi-Qun
Wu",
title = "Theoretical investigation on the protonation reactions
and products of the stable {[N,C,C,S]} isomers",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "15",
pages = "2472--2482",
day = "30",
month = nov,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20719",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:08 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "22 Aug 2007",
}
@Article{Duca:2007:IID,
author = "D. Duca and G. Barone and S. Giuffrida and Zs. Varga",
title = "{IDEA}: {Interface} dynamics and energetics
algorithm",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "15",
pages = "2483--2499",
day = "30",
month = nov,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20722",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:08 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Aug 2007",
}
@Article{Liu:2007:SEO,
author = "Yan-Ling Liu and Ji-Kang Feng and Ai-Min Ren",
title = "Structural, electronic, and optical properties of
phosphole-containing $\pi$-conjugated oligomers for
light-emitting diodes",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "15",
pages = "2500--2509",
day = "30",
month = nov,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20753",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:08 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "3 May 2007",
}
@Article{Palermo:2007:EAB,
author = "Nicholas Y. Palermo and J{\'o}zsef Csontos and Michael
C. Owen and R. F. Murphy and S{\'a}ndor Lovas",
title = "Erratum: {Aromatic-backbone interactions in model
$\alpha$-helical peptides}",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "15",
pages = "2510--2510",
day = "30",
month = nov,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20837",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:08 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
note = "See \cite{Palermo:2007:ABI}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Sep 2007",
}
@Article{Noro:2007:RCB,
author = "Takeshi Noro and Masahiro Sekiya and You Osanai and
Toshikatsu Koga and Hisashi Matsuyama",
title = "Relativistic correlating basis sets for actinide atoms
from {$_{90}$Th} to {$_{103}$Lr}",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "16",
pages = "2511--2516",
month = dec,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20537",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:09 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 May 2007",
}
@Article{Wang:2007:IDD,
author = "Ying Wang and Jing-Yao Liu and Ze-Sheng Li",
title = "Ab initio direct dynamics studies on the reactions of
chlorine atom with {CH$_{3 - n}$F$_n$CH$_2$OH ($n =
1$--$3$)}",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "16",
pages = "2517--2530",
month = dec,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20663",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:09 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Sep 2007",
}
@Article{Rubensson:2007:HSM,
author = "Emanuel H. Rubensson and Elias Rudberg and Pawe{\l}
Sa{\l}ek",
title = "A hierarchic sparse matrix data structure for
large-scale {Hartree--Fock\slash Kohn--Sham}
calculations",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "16",
pages = "2531--2537",
month = dec,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20691",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:09 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 May 2007",
}
@Article{Kar:2007:SSB,
author = "Parimal Kar and Yanjie Wei and Ulrich H. E. Hansmann
and Siegfried H{\"o}finger",
title = "Systematic study of the boundary composition in
{Poisson Boltzmann} calculations",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "16",
pages = "2538--2544",
month = dec,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20698",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:09 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 May 2007",
}
@Article{Liu:2007:NCC,
author = "Xiaoqing Liu and Zhilong Xiu and Xiaohui Li",
title = "Numerical characterization of the conformation of
cyclic peptides and its application",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "16",
pages = "2545--2551",
month = dec,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20744",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:09 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Sep 2007",
}
@Article{Verma:2007:AAN,
author = "Abhinav Verma and Srinivasa M. Gopal and Jung S. Oh
and Kyu H. Lee and Wolfgang Wenzel",
title = "All-atom de novo protein folding with a scalable
evolutionary algorithm",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "16",
pages = "2552--2558",
month = dec,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20750",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:09 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 May 2007",
}
@Article{Perez-Jimenez:2007:MMW,
author = "{\'A}ngel J. P{\'e}rez-Jim{\'e}nez and Jos{\'e} M.
P{\'e}rez-Jord{\'a} and Ib{\'e}rio de P. R. Moreira and
Francesc Illas",
title = "Merging multiconfigurational wavefunctions and
correlation functionals to predict magnetic coupling
constants",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "16",
pages = "2559--2568",
month = dec,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20757",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:09 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 May 2007",
}
@Article{Salek:2007:SCP,
author = "Pawe{\l} Sa{\l}ek and Andreas Hesselmann",
title = "A self-contained and portable density functional
theory library for use in {Ab Initio} quantum chemistry
programs",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "16",
pages = "2569--2575",
month = dec,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20758",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:09 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 May 2007",
}
@Article{Hamacher:2007:ITM,
author = "K. Hamacher",
title = "Information theoretical measures to analyze
trajectories in rational molecular design",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "16",
pages = "2576--2580",
month = dec,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20759",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:09 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 May 2007",
}
@Article{Baker:2007:PDG,
author = "Jon Baker and Krzysztof Wolinski and Peter Pulay",
title = "Parallel {DFT} gradients using the {Fourier Transform
Coulomb} method",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "16",
pages = "2581--2588",
month = dec,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20765",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:09 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 May 2007",
}
@Article{Heringer:2007:AES,
author = "D. Heringer and T. A. Niehaus and M. Wanko and Th.
Frauenheim",
title = "Analytical excited state forces for the time-dependent
density-functional tight-binding method",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "16",
pages = "2589--2601",
month = dec,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20697",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:09 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
note = "See erratum \cite{Heringer:2012:EAE}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Jun 2007",
}
@Article{Rafat:2007:VIQ,
author = "M. Rafat and P. L. A. Popelier",
title = "Visualization and integration of quantum topological
atoms by spatial discretization into finite elements",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "16",
pages = "2602--2617",
month = dec,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20767",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:09 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 May 2007",
}
@Article{Stone:2007:AMM,
author = "John E. Stone and James C. Phillips and Peter L.
Freddolino and David J. Hardy and Leonardo G. Trabuco
and Klaus Schulten",
title = "Accelerating molecular modeling applications with
graphics processors",
journal = j-J-COMPUT-CHEM,
volume = "28",
number = "16",
pages = "2618--2640",
month = dec,
year = "2007",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20829",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:09 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Sep 2007",
}
@Article{VanMourik:2008:CAB,
author = "Tanja {Van Mourik}",
title = "Comment on {``Aromatic-Backbone Interactions in Model
$\alpha$-Helical Peptides'' [Palermo et al., J. Comput
Chem 2007, {\bf 28}, 1208]}",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "1",
pages = "1--3",
day = "15",
month = jan,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20869",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:09 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
note = "See \cite{Ceccarelli:2003:IFF} and reply
\cite{Csontos:2008:RCA}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Nov 2007",
}
@Article{Csontos:2008:RCA,
author = "J{\'o}zsef Csontos and Nicholas Y. Palermo and Richard
F. Murphy and S{\'a}ndor Lovas",
title = "Reply to {``Comment on Aromatic-Backbone Interactions
in Model $\alpha$-Helical Peptides''}",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "1",
pages = "4--7",
day = "15",
month = jan,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20868",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:09 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
note = "See \cite{VanMourik:2008:CAB}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Nov 2007",
}
@Article{Feldmann:2008:MWB,
author = "Michael T. Feldmann and Julian C. Cummings and David
R. {Kent IV} and Richard P. Muller and William A.
{Goddard III}",
title = "Manager--worker-based model for the parallelization of
quantum {Monte Carlo} on heterogeneous and homogeneous
networks",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "1",
pages = "8--16",
day = "15",
month = jan,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20836",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:09 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Oct 2007",
}
@Article{Song:2008:MMP,
author = "Kun Song and Viktor Hornak and Carlos {De Los Santos}
and Arthur P. Grollman and Carlos Simmerling",
title = "Molecular mechanics parameters for the {FapydG DNA}
lesion",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "1",
pages = "17--23",
day = "15",
month = jan,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20625",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:09 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Jun 2007",
}
@Article{Rosso:2008:SDP,
author = "Lula Rosso and Ian R. Gould",
title = "Structure and dynamics of phospholipid bilayers using
recently developed general all-atom force fields",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "1",
pages = "24--37",
day = "15",
month = jan,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20675",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:09 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Oct 2007",
}
@Article{Spiegel:2008:PAB,
author = "Katrin Spiegel and Alessandra Magistrato and Patrick
Maurer and Paolo Ruggerone and Ursula Rothlisberger and
Paolo Carloni and Jan Reedijk and Michael L. Klein",
title = "Parameterization of azole-bridged dinuclear platinum
anticancer drugs via a {QM\slash MM} force matching
procedure",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "1",
pages = "38--49",
day = "15",
month = jan,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20739",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:09 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Aug 2007",
}
@Article{Milgram:2008:SIK,
author = "R. J. Milgram and Guanfeng Liu and J. C. Latombe",
title = "On the structure of the inverse kinematics map of a
fragment of protein backbone",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "1",
pages = "50--68",
day = "15",
month = jan,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20755",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:09 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 May 2007",
}
@Article{Rodriguez-Ropero:2008:ICS,
author = "Francisco Rodr{\'\i}guez-Ropero and Jordi Casanovas
and Carlos Alem{\'a}n",
title = "Ab initio calculations on $\pi$-stacked thiophene
dimer, trimer, and tetramer: {Structure}, interaction
energy, cooperative effects, and intermolecular
electronic parameters",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "1",
pages = "69--78",
day = "15",
month = jan,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20763",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:09 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Jun 2007",
}
@Article{Kovalyov:2008:SSP,
author = "Evgenii V. Kovalyov and Vladimir I. Elokhin and
Aleksandr V. Myshlyavtsev",
title = "Stochastic simulation of physicochemical processes
performance over supported metal nanoparticles",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "1",
pages = "79--86",
day = "15",
month = jan,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20766",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:09 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 May 2007",
}
@Article{Zhou:2008:HAB,
author = "Y. C. Zhou and Michael Feig and G. W. Wei",
title = "Highly accurate biomolecular electrostatics in
continuum dielectric environments",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "1",
pages = "87--97",
day = "15",
month = jan,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20769",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:09 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 May 2007",
}
@Article{Jena:2008:RHA,
author = "N. R. Jena and P. S. Kushwaha and P. C. Mishra",
title = "Reaction of hypochlorous acid with imidazole:
{Formation} of 2-chloro- and 2-oxoimidazoles",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "1",
pages = "98--107",
day = "15",
month = jan,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20768",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:09 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 May 2007",
}
@Article{Proschak:2008:SPL,
author = "Ewgenij Proschak and Matthias Rupp and Swetlana
Derksen and Gisbert Schneider",
title = "{Shapelets}: {Possibilities} and limitations of
shape-based virtual screening",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "1",
pages = "108--114",
day = "15",
month = jan,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20770",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:09 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 May 2007",
}
@Article{Kritayakornupong:2008:JTE,
author = "Chinapong Kritayakornupong",
title = "The {Jahn--Teller} effect of the {Cr$^{2+}$} ion in
aqueous solution: ab initio {QM\slash MM} molecular
dynamics simulations",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "1",
pages = "115--121",
day = "15",
month = jan,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20771",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:09 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Jun 2007",
}
@Article{Praprotnik:2008:NAA,
author = "Matej Praprotnik and Stanko Ho{\v{c}}evar and Milan
Hodo{\v{s}}{\v{c}}ek and Matej Penca and Du{\v{s}}anka
Jane{\v{z}}i{\v{c}}",
title = "New all-atom force field for molecular dynamics
simulation of an {AlPO$_4$-34} molecular sieve",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "1",
pages = "122--129",
day = "15",
month = jan,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20774",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:09 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Jun 2007",
}
@Article{Larin:2008:EFC,
author = "A. V. Larin and D. N. Trubnikov and D. P.
Vercauteren",
title = "Electric field convergence versus atomic basis sets in
all-siliceous zeolites",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "1",
pages = "130--138",
day = "15",
month = jan,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20775",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:09 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Jun 2007",
}
@Article{Galvan:2008:IEN,
author = "Ignacio Fdez. Galv{\'a}n and Martin J. Field",
title = "Improving the efficiency of the {NEB} reaction path
finding algorithm",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "1",
pages = "139--143",
day = "15",
month = jan,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20780",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:09 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Jun 2007",
}
@Article{Porta:2008:CMM,
author = "Josep M. Porta and Llu{\'\i}s Ros and Federico Thomas
and Francesc Corcho and Josep Cant{\'o} and Juan
Jes{\'u}s P{\'e}rez",
title = "Complete maps of molecular-loop conformational
spaces",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "1",
pages = "144--155",
day = "15",
month = jan,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20863",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:09 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 Oct 2007",
}
@Article{Christen:2008:SSD,
author = "Markus Christen and Wilfred F. van Gunsteren",
title = "On searching in, sampling of, and dynamically moving
through conformational space of biomolecular systems: a
review",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "2",
pages = "157--166",
day = "30",
month = jan,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20725",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:10 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Jun 2007",
}
@Article{Weigend:2008:HFE,
author = "Florian Weigend",
title = "{Hartree--Fock} exchange fitting basis sets for {H} to
{Rn}",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "2",
pages = "167--175",
day = "30",
month = jan,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20702",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:10 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Jun 2007",
}
@Article{Zhu:2008:ISE,
author = "Weihua Zhu and Heming Xiao",
title = "Ab initio study of electronic structure and optical
properties of heavy-metal azides: {TlN$_3$}, {AgN$_3$},
and {CuN$_3$}",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "2",
pages = "176--184",
day = "30",
month = jan,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20682",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:10 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "8 Jun 2007",
}
@Article{Schultz:2008:BAD,
author = "Nathan E. Schultz and Yan Zhao and Donald G. Truhlar",
title = "Benchmarking approximate density functional theory for
$s/d$ excitation energies in $3d$ transition metal
cations",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "2",
pages = "185--189",
day = "30",
month = jan,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20717",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:10 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Jun 2007",
}
@Article{Pinsky:2008:SOM,
author = "Mark Pinsky and David Casanova and Pere Alemany and
Santiago Alvarez and David Avnir and Chaim Dryzun and
Ziv Kizner and Alexander Sterkin",
title = "Symmetry operation measures",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "2",
pages = "190--197",
day = "30",
month = jan,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20772",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:10 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "8 Jun 2007",
}
@Article{Ma:2008:SOA,
author = "Jian-Yi Ma and Jing-Bo Wang and Xiang-Yuan Li and Yao
Huang and Quan Zhu and Ke-Xiang Fu",
title = "A study on orientation and absorption spectrum of
interfacial molecules by using continuum model",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "2",
pages = "198--210",
day = "30",
month = jan,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20773",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:10 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 Jun 2007",
}
@Article{Du:2008:MFT,
author = "Qi-Shi Du and Ri-Bo Huang and Yu-Tuo Wei and Li-Qin Du
and Kuo-Chen Chou",
title = "Multiple field three dimensional quantitative
structure--activity relationship {(MF-3D-QSAR)}",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "2",
pages = "211--219",
day = "30",
month = jan,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20776",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:10 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "8 Jun 2007",
}
@Article{Tarasov:2008:NCM,
author = "D. N. Tarasov and R. P. Tiger",
title = "Numerical computations of molecular reactions in
associated systems caused by the formation of fractal
structures",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "2",
pages = "220--224",
day = "30",
month = jan,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20778",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:10 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 Jun 2007",
}
@Article{Inada:2008:ENB,
author = "Yasuji Inada and Hideo Orita",
title = "Efficiency of numerical basis sets for predicting the
binding energies of hydrogen bonded complexes:
{Evidence} of small basis set superposition error
compared to {Gaussian} basis sets",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "2",
pages = "225--232",
day = "30",
month = jan,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20782",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:10 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Jun 2007",
}
@Article{Oncak:2008:ESP,
author = "Milan On{\v{c}}{\'a}k and Martin Srnec",
title = "Electronic structure and physical properties of {M$_i$
X$_i$} clusters {(M = B, Al; X = N, P; i = 1, 2, 3)}:
ab initio study",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "2",
pages = "233--246",
day = "30",
month = jan,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20781",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:10 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Jun 2007",
}
@Article{Yang:2008:DDS,
author = "Jing Yang and Qian Shu Li and Shaowen Zhang",
title = "Direct dynamics study on the reaction of acetaldehyde
with ozone",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "2",
pages = "247--255",
day = "30",
month = jan,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20783",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:10 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "8 Jun 2007",
}
@Article{Liu:2008:ETS,
author = "Kun Liu and Wensheng Bian",
title = "Extensive theoretical study on the low-lying
electronic states of silicon monofluoride cation
including spin-orbit coupling",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "2",
pages = "256--265",
day = "30",
month = jan,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20785",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:10 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Jun 2007",
}
@Article{Hemmateenejad:2008:AQT,
author = "Bahram Hemmateenejad and Afshan Mohajeri",
title = "Application of quantum topological molecular
similarity descriptors in {QSPR} study of the
{O}-methylation of substituted phenols",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "2",
pages = "266--274",
day = "30",
month = jan,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20787",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:10 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Jun 2007",
}
@Article{Ding:2008:EBF,
author = "Yun Ding and Ye Mei and John Z. H. Zhang and Fu-Ming
Tao",
title = "Efficient bond function basis set for $\pi$-$\pi$
interaction energies",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "2",
pages = "275--279",
day = "30",
month = jan,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20788",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:10 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Jun 2007",
}
@Article{Zamora:2008:RIC,
author = "Miguel A. Zamora and Fernando D. Suvire and Ricardo D.
Enriz",
title = "Ring inversion in 1,4,7 cyclononatriene and analogues:
ab initio and {DFT} calculations and topological
analysis",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "2",
pages = "280--290",
day = "30",
month = jan,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20789",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:10 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "8 Jun 2007",
}
@Article{Wei:2008:ATM,
author = "Y. Wei and T. Singer and H. Mayr and G. N. Sastry and
H. Zipse",
title = "Assessment of theoretical methods for the calculation
of methyl cation affinities",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "2",
pages = "291--297",
day = "30",
month = jan,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20790",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:10 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Jun 2007",
}
@Article{McDowell:2008:CSS,
author = "Sean A. C. McDowell",
title = "A comparative study of some red- and blue-shifted
linear {H}-bonded complexes of {N$_2$}",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "2",
pages = "298--305",
day = "30",
month = jan,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20792",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:10 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Jun 2007",
}
@Article{Zerara:2008:PCP,
author = "Mohamed Zerara",
title = "{pyVib}, a computer program for the analysis of
infrared and {Raman} optical activity",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "2",
pages = "306--311",
day = "30",
month = jan,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20784",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:10 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Jun 2007",
}
@Article{VanZeist:2008:PSY,
author = "Willem-Jan {Van Zeist} and C{\'e}lia Fonseca Guerra
and F. Matthias Bickelhaupt",
title = "{PyFrag} --- streamlining your reaction path
analysis",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "2",
pages = "312--315",
day = "30",
month = jan,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20786",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:10 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 Jun 2007",
}
@Article{Alvarez-Ginarte:2008:APR,
author = "Yoanna Mar{\'\i}a Alvarez-Ginarte and Yovani
Marrero-Ponce and Jos{\'e} Alberto Ruiz-Garc{\'\i}a and
Luis Alberto Montero-Cabrera and Jose Manuel
Garc{\'\i}a {De La Vega} and Pedro Noheda Marin and
Rachel Crespo-Otero and Francisco Torrens Zaragoza and
Ram{\'o}n Garc{\'\i}a-Domenech",
title = "Applying pattern recognition methods plus quantum and
physico-chemical molecular descriptors to analyze the
anabolic activity of structurally diverse steroids",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "3",
pages = "317--333",
month = feb,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20745",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:10 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 Jul 2007",
}
@Article{Yasuda:2008:TEI,
author = "Koji Yasuda",
title = "Two-electron integral evaluation on the graphics
processor unit",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "3",
pages = "334--342",
month = feb,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20779",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:10 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Jul 2007",
}
@Article{Stashans:2008:ESC,
author = "Arvids Stashans and Gaston Chamba and Henry Pinto",
title = "Electronic structure, chemical bonding, and geometry
of pure and {Sr}-doped {CaCO$_3$}",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "3",
pages = "343--349",
month = feb,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20777",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:10 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Jul 2007",
}
@Article{Wu:2008:QMS,
author = "Ruibo Wu and Zexing Cao",
title = "{QM\slash MM} study of catalytic methyl transfer by
the {N$^5$}-glutamine {SAM}-dependent methyltransferase
and its inhibition by the nitrogen analogue of
coenzyme",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "3",
pages = "350--357",
month = feb,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20793",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:10 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Jun 2007",
}
@Article{Fias:2008:MDI,
author = "Stijn Fias and Sofie {Van Damme} and Patrick
Bultinck",
title = "Multidimensionality of delocalization indices and
nucleus independent chemical shifts in polycyclic
aromatic hydrocarbons",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "3",
pages = "358--366",
month = feb,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20794",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:10 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Jul 2007",
}
@Article{Castillo:2008:BLE,
author = "Norberto Castillo and Katherine N. Robertson and S. C.
Choi and Russell J. Boyd and Osvald Knop",
title = "Bond length and the electron density at the bond
critical point: {X\bond{}X}, {Z\bond{}Z}, and
{C\bond{}Z} bonds {(X = Li--F, Z = Na--Cl)}",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "3",
pages = "367--379",
month = feb,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20795",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:10 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "2 Jul 2007",
}
@Article{Bates:2008:MMS,
author = "P. W. Bates and G. W. Wei and Shan Zhao",
title = "Minimal molecular surfaces and their applications",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "3",
pages = "380--391",
month = feb,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20796",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:10 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Jun 2007",
}
@Article{Norberg:2008:MRR,
author = "Daniel Norberg and Nessima Salhi-Benachenhou",
title = "{McLafferty} rearrangement of the radical cations of
butanal and 3-fluorobutanal: a theoretical
investigation of the concerted and stepwise
mechanisms",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "3",
pages = "392--406",
month = feb,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20797",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:10 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "2 Jul 2007",
}
@Article{Schlund:2008:CAA,
author = "Sebastian Schlund and Robert M{\"u}ller and Carsten
Gra{\ss}mann and Bernd Engels",
title = "Conformational analysis of arginine in gas phase --- a
strategy for scanning the potential energy surface
effectively",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "3",
pages = "407--415",
month = feb,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20798",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:10 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Jul 2007",
}
@Article{Frison:2008:CSS,
author = "Gilles Frison and Gilles Ohanessian",
title = "A comparative study of semiempirical, ab initio, and
{DFT} methods in evaluating metal--ligand bond
strength, proton affinity, and interactions between
first and second shell ligands in {Zn}-biomimetic
complexes",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "3",
pages = "416--433",
month = feb,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20800",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:10 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Jul 2007",
}
@Article{Gao:2008:EFP,
author = "Bin Gao and Jun Jiang and Kai Liu and Ziyu Wu and Wei
Lu and Yi Luo",
title = "An efficient first-principle approach for electronic
structures calculations of nanomaterials",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "3",
pages = "434--444",
month = feb,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20799",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:10 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Jul 2007",
}
@Article{Wheatley:2008:TDC,
author = "Richard J. Wheatley",
title = "Time-dependent coupled-cluster calculations of
polarizabilities and dispersion energy coefficients",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "3",
pages = "445--450",
month = feb,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20801",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:10 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 Jul 2007",
}
@Article{Piacenza:2008:TEE,
author = "M. Piacenza and F. Della Sala and E. Fabiano and T.
Maiolo and G. Gigli",
title = "Torsional effects on excitation energies of thiophene
derivatives induced by $\beta$-substituents:
{Comparison} between time-dependent density functional
theory and approximated coupled cluster approaches",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "3",
pages = "451--457",
month = feb,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20804",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:10 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 Jul 2007",
}
@Article{Matsubara:2008:IEE,
author = "Toshiaki Matsubara and Michel Dupuis and Misako Aida",
title = "An insight into the environmental effects of the
pocket of the active site of the enzyme. {Ab} initio
{ONIOM}-molecular dynamics {(MD)} study on cytosine
deaminase",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "3",
pages = "458--465",
month = feb,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20805",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:10 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 Jul 2007",
}
@Article{Deng:2008:CTS,
author = "Chao Deng and Qiang-Gen Li and Yi Ren and Ning-Bew
Wong and San-Yan Chu and Hua-Jie Zhu",
title = "A comprehensive theoretical study on the hydrolysis of
carbonyl sulfide in the neutral water",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "3",
pages = "466--480",
month = feb,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20806",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:10 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 Jul 2007",
}
@Article{Wong:2008:TCM,
author = "Bryan M. Wong and Maria M. Fadri and Sumathy Raman",
title = "Thermodynamic calculations for molecules with
asymmetric internal rotors. {II}. {Application} to the
1,2-dihaloethanes",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "3",
pages = "481--487",
month = feb,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20807",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:10 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 Jul 2007",
}
@Article{Ganesh:2008:WWI,
author = "V. Ganesh and Ritwik Kavathekar and Anuja Rahalkar and
Shridhar R. Gadre",
title = "{WebProp}: {Web} interface for ab initio calculation
of molecular one-electron properties",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "3",
pages = "488--495",
month = feb,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20802",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:10 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Jul 2007",
}
@Article{Cullen:2008:ADM,
author = "John Cullen",
title = "An approximate diatomics in molecules formulation of
generalized valence bond theory",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "4",
pages = "497--504",
month = mar,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20808",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:11 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 Jul 2007",
}
@Article{Fan:2008:TSF,
author = "Xiao-Wei Fan and Xue-Hai Ju",
title = "Theoretical studies on four-membered ring compounds
with {NF$_2$}, {ONO$_2$}, {N$_3$}, and {NO$_2$}
groups",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "4",
pages = "505--513",
month = mar,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20809",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:11 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 Jul 2007",
}
@Article{Gao:2008:CQM,
author = "Jiali Gao and Kin-Yiu Wong and Dan T. Major",
title = "Combined {QM\slash MM} and path integral simulations
of kinetic isotope effects in the proton transfer
reaction between nitroethane and acetate ion in water",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "4",
pages = "514--522",
month = mar,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20810",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:11 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "22 Aug 2007",
}
@Article{Pitarch-Ruiz:2008:FCI,
author = "J. Pitarch-Ruiz and J. S{\'a}nchez-Mar{\'\i}n and A.
M. Velasco",
title = "Full configuration interaction calculation of the low
lying valence and {Rydberg} states of {BeH}",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "4",
pages = "523--532",
month = mar,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20811",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:11 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "22 Aug 2007",
}
@Article{Cruz-Monteagudo:2008:CCA,
author = "Maykel Cruz-Monteagudo and M. Nat{\'a}lia D. S.
Cordeiro and Fernanda Borges",
title = "Computational chemistry approach for the early
detection of drug-induced idiosyncratic liver
toxicity",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "4",
pages = "533--549",
month = mar,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20812",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:11 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Aug 2007",
}
@Article{Yang:2008:TSR,
author = "Lei Yang and Jing-Yao Liu and Li Wang and Hong-Qing He
and Ying Wang and Ze-Sheng Li",
title = "Theoretical study of the reactions
{CF$_3$CH$_2$OCHF$_2$ + OH\slash Cl} and its product
radicals and parent ether ({CH$_3$CH$_2$OCH$_3$}) with
{OH}",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "4",
pages = "550--561",
month = mar,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20813",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:11 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Aug 2007",
}
@Article{Kenny:2008:CIE,
author = "Joseph P. Kenny and Curtis L. Janssen and Edward F.
Valeev and Theresa L. Windus",
title = "Components for integral evaluation in quantum
chemistry",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "4",
pages = "562--577",
month = mar,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20815",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:11 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Aug 2007",
}
@Article{Forti:2008:EMC,
author = "Flavio Forti and Xavier Barril and F. Javier Luque and
Modesto Orozco",
title = "Extension of the {MST} continuum solvation model to
the {RM1} semiempirical {Hamiltonian}",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "4",
pages = "578--587",
month = mar,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20814",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:11 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Aug 2007",
}
@Article{Contreras:2008:UTS,
author = "M. L. Contreras and J. Alvarez and D. Guajardo and R.
Rozas",
title = "Understanding topological symmetry: a heuristic
approach to its determination",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "4",
pages = "588--600",
month = mar,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20816",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:11 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Aug 2007",
}
@Article{Liu:2008:EBO,
author = "Aibing Liu and Steven J. Stuart",
title = "Empirical bond-order potential for hydrocarbons:
{Adaptive} treatment of {van der Waals} interactions",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "4",
pages = "601--611",
month = mar,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20817",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:11 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Sep 2007",
}
@Article{Honda:2008:ECD,
author = "Yasushi Honda and Atsushi Kurihara and Masahiko Hada
and Hiroshi Nakatsuji",
title = "Excitation and circular dichroism spectra of {(-)-(3a
S, 7a S)-2-chalcogena-trans-hydrindans (Ch = S, Se,
Te)}: {SAC} and {SAC--CI} calculations",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "4",
pages = "612--621",
month = mar,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20818",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:11 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "22 Aug 2007",
}
@Article{Kirschner:2008:GGB,
author = "Karl N. Kirschner and Austin B. Yongye and Sarah M.
Tschampel and Jorge Gonz{\'a}lez-Outeiri{\~n}o and
Charlisa R. Daniels and B. Lachele Foley and Robert J.
Woods",
title = "{GLYCAM06}: a generalizable biomolecular force field.
{Carbohydrates}",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "4",
pages = "622--655",
month = mar,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20820",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:11 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 Sep 2007",
}
@Article{Gonzalez-Diaz:2008:UQN,
author = "Humberto Gonz{\'a}lez-D{\'i}az and Francisco J.
Prado-Prado",
title = "Unified {QSAR} and network-based computational
chemistry approach to antimicrobials, part 1:
{Multispecies} activity models for antifungals",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "4",
pages = "656--667",
month = mar,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20826",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:11 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Nov 2007",
}
@Article{Yang:2008:QCS,
author = "Wei Yang and Hugh Nymeyer and Huan-Xiang Zhou and
Bernd Berg and Rafael Br{\"u}schweiler",
title = "Quantitative computer simulations of biomolecules: a
snapshot",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "4",
pages = "668--672",
month = mar,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20819",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:11 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 Aug 2007",
}
@Article{Wittayanarakul:2008:APP,
author = "Kitiyaporn Wittayanarakul and Supot Hannongbua and
Michael Feig",
title = "Accurate prediction of protonation state as a
prerequisite for reliable {MM-PB(GB)SA} binding free
energy calculations of {HIV-1} protease inhibitors",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "5",
pages = "673--685",
day = "15",
month = apr,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20821",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:11 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 Sep 2007",
}
@Article{Geng:2008:TER,
author = "Cai-Yun Geng and Ji-Lai Li and Xu-Ri Huang and
Hui-Ling Liu and Zhuo Li and Chia-Chung Sun",
title = "Theoretical elucidation of the rhodium-catalyzed [4 +
2] annulation reactions",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "5",
pages = "686--693",
day = "15",
month = apr,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20824",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:11 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 Sep 2007",
}
@Article{Robertson:2008:ELR,
author = "Alex Robertson and Edgar Luttmann and Vijay S. Pande",
title = "Effects of long-range electrostatic forces on
simulated protein folding kinetics",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "5",
pages = "694--700",
day = "15",
month = apr,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20828",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:11 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 Sep 2007",
}
@Article{Haberthur:2008:FFA,
author = "Urs Haberth{\"u}r and Amedeo Caflisch",
title = "{FACTS}: {Fast} analytical continuum treatment of
solvation",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "5",
pages = "701--715",
day = "15",
month = apr,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20832",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:11 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Oct 2007",
}
@Article{Binning:2008:HSV,
author = "R. C. {Binning Jr.} and Daniel E. Bacelo",
title = "High-spin versus broken symmetry --- effect of {DFT}
spin density representation on the geometries of three
diiron {(III)} model compounds",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "5",
pages = "716--723",
day = "15",
month = apr,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20833",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:11 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 Sep 2007",
}
@Article{Swart:2008:QQR,
author = "Marcel Swart and F. Matthias Bickelhaupt",
title = "{QUILD}: {QUantum}-regions interconnected by local
descriptions",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "5",
pages = "724--734",
day = "15",
month = apr,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20834",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:11 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Sep 2007",
}
@Article{Imamura:2008:CST,
author = "Yutaka Imamura and Hiroyoshi Kiryu and Hiromi Nakai",
title = "{Colle--Salvetti}-type correction for
electron--nucleus correlation in the nuclear orbital
plus molecular orbital theory",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "5",
pages = "735--740",
day = "15",
month = apr,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20840",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:11 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Sep 2007",
}
@Article{Whitnell:2008:CMV,
author = "Robert M. Whitnell and Dow P. Hurst and Patricia H.
Reggio and Frank Guarnieri",
title = "Conformational memories with variable bond angles",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "5",
pages = "741--752",
day = "15",
month = apr,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20822",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:11 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Sep 2007",
}
@Article{Johansson:2008:CPM,
author = "Mikael P. Johansson and Ville R. I. Kaila and Liisa
Laakkonen",
title = "Charge parameterization of the metal centers in
cytochrome $c$ oxidase",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "5",
pages = "753--767",
day = "15",
month = apr,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20835",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:11 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Sep 2007",
}
@Article{Stepanenko:2008:NTS,
author = "Svetlana Stepanenko and Bernd Engels",
title = "New tabu search based global optimization methods
outline of algorithms and study of efficiency",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "5",
pages = "768--780",
day = "15",
month = apr,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20830",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:11 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Oct 2007",
}
@Article{Zhou:2008:ICS,
author = "Zhen Zhou and Jijun Zhao and Paul von Ragu{\'e}
Schleyer and Zhongfang Chen",
title = "Insertion of {C$_{50}$} into single-walled carbon
nanotubes: {Selectivity} in interwall spacing and
{C$_{50}$} isomers",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "5",
pages = "781--787",
day = "15",
month = apr,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20838",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:11 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Sep 2007",
}
@Article{Gallicchio:2008:ARE,
author = "Emilio Gallicchio and Ronald M. Levy and Manish
Parashar",
title = "Asynchronous replica exchange for molecular
simulations",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "5",
pages = "788--794",
day = "15",
month = apr,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20839",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:11 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Sep 2007",
}
@Article{Masetti:2008:MHP,
author = "Matteo Masetti and Andrea Cavalli and Maurizio
Recanatini",
title = "Modeling the {hERG} potassium channel in a
phospholipid bilayer: {Molecular} dynamics and drug
docking studies",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "5",
pages = "795--808",
day = "15",
month = apr,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20842",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:11 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "9 Oct 2007",
}
@Article{Ji:2008:TDS,
author = "Yue-meng Ji and Xiao-lei Zhao and Jing-yao Liu and
Ying Wang and Ze-sheng Li",
title = "Theoretical dynamic studies on the reactions of
{CH$_3$C(O)CH$_{3 - n}$Cl$_n$ ($n = 0$--$3$)} with the
chlorine atom",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "5",
pages = "809--819",
day = "15",
month = apr,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20825",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:11 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Sep 2007",
}
@Article{Olson:2008:PPL,
author = "Mark A. Olson and Michael Feig and Charles L. {Brooks
III}",
title = "Prediction of protein loop conformations using
multiscale modeling methods with physical energy
scoring functions",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "5",
pages = "820--831",
day = "15",
month = apr,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20827",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:11 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Sep 2007",
}
@Article{Mirzaei:2008:CNS,
author = "Mahmoud Mirzaei and Nasser L. Hadipour",
title = "A computational {NQR} study on the hydrogen-bonded
lattice of cytosine-5-acetic acid",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "5",
pages = "832--838",
day = "15",
month = apr,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20845",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:11 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "9 Oct 2007",
}
@Article{OBoyle:2008:CLP,
author = "Noel M. O'Boyle and Adam L. Tenderholt and Karol M.
Langner",
title = "{{\tt cclib}}: a library for package-independent
computational chemistry algorithms",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "5",
pages = "839--845",
day = "15",
month = apr,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20823",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:11 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 Sep 2007",
}
@Article{Grohmann:2008:TRQ,
author = "Rainer Grohmann and Torsten Schindler",
title = "Toward robust {QSPR} models: {Synergistic} utilization
of robust regression and variable elimination",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "6",
pages = "847--860",
day = "30",
month = apr,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20831",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:11 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Oct 2007",
}
@Article{Valdes:2008:EIB,
author = "Hayd{\'e}e Vald{\'e}s and Vojt{\u{e}}ch Klus{\'a}k and
Michal Pito{\u{n}}{\'a}k and Otto Exner and Ivo
Star{\'y} and Pavel Hobza and Lubom{\'\i}r
Rul{\'\i}{\v{s}}ek",
title = "Evaluation of the intramolecular basis set
superposition error in the calculations of larger
molecules: $[n]$helicenes and {Phe-Gly-Phe}
tripeptide",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "6",
pages = "861--870",
day = "30",
month = apr,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20841",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:11 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Oct 2007",
}
@Article{Miyata:2008:CMD,
author = "Tatsuhiko Miyata and Fumio Hirata",
title = "Combination of molecular dynamics method and {3D-RISM}
theory for conformational sampling of large flexible
molecules in solution",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "6",
pages = "871--882",
day = "30",
month = apr,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20844",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:11 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Oct 2007",
}
@Article{Shi:2008:PSI,
author = "Huancong Shi and David C. Roettger and Allan L. L.
East",
title = "Photochemistry studied with ab initio
orbital-correlation and state-correlation plots:
{Classic} cyclobutene ring opening, and the reaction of
{N$_2$} with photoexcited {O$_2$}",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "6",
pages = "883--891",
day = "30",
month = apr,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20843",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:11 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Oct 2007",
}
@Article{Bessac:2008:DMR,
author = "Fabienne Bessac and Feliu Maseras",
title = "{DFT} modeling of reactivity in an ionic liquid: {How}
many ion pairs?",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "6",
pages = "892--899",
day = "30",
month = apr,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20846",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:11 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Oct 2007",
}
@Article{Kahn:2008:IEF,
author = "Kalju Kahn and Iiris Kahn",
title = "Improved efficiency of focal point conformational
analysis with truncated correlation consistent basis
sets",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "6",
pages = "900--911",
day = "30",
month = apr,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20848",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:11 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Oct 2007",
}
@Article{Chiodo:2008:DSO,
author = "Sandro Chiodo and Nino Russo",
title = "Determination of spin-orbit coupling contributions in
the framework of density functional theory",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "6",
pages = "912--920",
day = "30",
month = apr,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20847",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:11 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Oct 2007",
}
@Article{Jacquemin:2008:RRB,
author = "Denis Jacquemin and Eric A. Perp{\'e}te and Ilaria
Ciofini and Carlo Adamo",
title = "Revisiting the relationship between the bond length
alternation and the first hyperpolarizability with
range-separated hybrid functionals",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "6",
pages = "921--925",
day = "30",
month = apr,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20849",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:11 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Oct 2007",
}
@Article{Mak:2008:RCS,
author = "C. H. Mak",
title = "{RNA} conformational sampling. {I}.
{Single}-nucleotide loop closure",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "6",
pages = "926--933",
day = "30",
month = apr,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20851",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:11 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Oct 2007",
}
@Article{Duret:2008:SEI,
author = "Stefan Duret and Ahmed Bouferguene and Hassan
Safouhi",
title = "Strategies for an efficient implementation of the
{Gauss--Bessel} quadrature for the evaluation of
multicenter integral over {STFs}",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "6",
pages = "934--944",
day = "30",
month = apr,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20850",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:11 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Nov 2007",
}
@Article{Partay:2008:NMD,
author = "L{\'\i}via B. P{\'a}rtay and Gy{\"o}rgy Hantal and
P{\'a}l Jedlovszky and {\'A}rp{\'a}d Vincze and George
Horvai",
title = "A new method for determining the interfacial molecules
and characterizing the surface roughness in computer
simulations. {Application} to the liquid--vapor
interface of water",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "6",
pages = "945--956",
day = "30",
month = apr,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20852",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:11 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Oct 2007",
}
@Article{Santoro:2008:CTD,
author = "Fabrizio Santoro and Vincenzo Barone and Roberto
Improta",
title = "Can {TD-DFT} calculations accurately describe the
excited states behavior of stacked nucleobases? {The}
cytosine dimer as a test case",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "6",
pages = "957--964",
day = "30",
month = apr,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20853",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:11 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Oct 2007",
}
@Article{Bandyopadhyay:2008:SOA,
author = "Deepak Bandyopadhyay and Dimitris K. Agrafiotis",
title = "A self-organizing algorithm for molecular alignment
and pharmacophore development",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "6",
pages = "965--982",
day = "30",
month = apr,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20854",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:11 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Nov 2007",
}
@Article{Davis:2008:MMP,
author = "Alicia M. Davis and Gary Joanis and Lorena Tribe",
title = "Molecular modeling of polymer--clay nanocomposite
precursors: {Lysine} in montmorillonite interlayers",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "6",
pages = "983--987",
day = "30",
month = apr,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20855",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:11 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 Nov 2007",
}
@Article{Mazur:2008:ISS,
author = "Grzegorz Mazur",
title = "An improved {SCPF} scheme for polarization energy
calculations",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "6",
pages = "988--993",
day = "30",
month = apr,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20856",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:11 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 Nov 2007",
}
@Article{Queralt:2008:AMS,
author = "N{\'u}ria Queralt and David Taratiel and Coen de Graaf
and Rosa Caballol and Renzo Cimiraglia and Celestino
Angeli",
title = "On the applicability of multireference second-order
perturbation theory to study weak magnetic coupling in
molecular complexes",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "6",
pages = "994--1003",
day = "30",
month = apr,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20859",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:11 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Nov 2007",
}
@Article{Schweizer:2008:LSC,
author = "Sabine Schweizer and J{\"o}rg Kussmann and Bernd Doser
and Christian Ochsenfeld",
title = "Linear-scaling {Cholesky} decomposition",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "6",
pages = "1004--1010",
day = "30",
month = apr,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20862",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:11 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Nov 2007",
}
@Article{Jacob:2008:FIF,
author = "Christoph R. Jacob and Johannes Neugebauer and Lucas
Visscher",
title = "A flexible implementation of frozen-density embedding
for use in multilevel simulations",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "6",
pages = "1011--1018",
day = "30",
month = apr,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20861",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:11 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 Nov 2007",
}
@Article{Walker:2008:IFA,
author = "Ross C. Walker and Michael F. Crowley and David A.
Case",
title = "The implementation of a fast and accurate {QM\slash
MM} potential method in {AMBER}",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "7",
pages = "1019--1031",
month = may,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20857",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:12 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 Dec 2007",
}
@Article{Patil:2008:GCC,
author = "Sunil Patil and R. C. Aiyer and K. C. Sharma",
title = "Globally convergent computation of chemical
equilibrium composition",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "7",
pages = "1032--1036",
month = may,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20858",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:12 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Dec 2007",
}
@Article{Lie:2008:DSS,
author = "Mette Alstrup Lie and Birgit Schi{\o}tt",
title = "A {DFT} study of solvation effects on the tautomeric
equilibrium and catalytic ylide generation of thiamin
models",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "7",
pages = "1037--1047",
month = may,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20860",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:12 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "3 Dec 2007",
}
@Article{Lammers:2008:RFF,
author = "Sven Lammers and Stephan Lutz and Markus Meuwly",
title = "Reactive force fields for proton transfer dynamics",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "7",
pages = "1048--1063",
month = may,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20864",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:12 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 Dec 2007",
}
@Article{Torrent-Sucarrat:2008:HKB,
author = "Miquel Torrent-Sucarrat and Pedro Salvador and Miquel
Sol{\`a} and Paul Geerlings",
title = "The hardness kernel as the basis for global and local
reactivity indices",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "7",
pages = "1064--1072",
month = may,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20866",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:12 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 Nov 2007",
}
@Article{Kim:2008:CNG,
author = "Woo Youn Kim and Kwang S. Kim",
title = "Carbon nanotube, graphene, nanowire, and
molecule-based electron and spin transport phenomena
using the nonequilibrium {Green}'s function method at
the level of first principles theory",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "7",
pages = "1073--1083",
month = may,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20865",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:12 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 Dec 2007",
}
@Article{Holt:2008:IIC,
author = "Asbj{\o}rn Holt and Gunnar Karlstr{\"o}m",
title = "An intramolecular induction correction model of the
molecular dipole moment",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "7",
pages = "1084--1091",
month = may,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20867",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:12 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 Dec 2007",
}
@Article{Busch:2008:CPD,
author = "Marcel Schmidt Am Busch and Anne Lopes and David
Mignon and Thomas Simonson",
title = "Computational protein design: {Software}
implementation, parameter optimization, and performance
of a simple model",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "7",
pages = "1092--1102",
month = may,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20870",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:12 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 Dec 2007",
}
@Article{Schnupf:2008:DCS,
author = "Udo Schnupf and Julious L. Willett and Wayne B. Bosma
and Frank A. Momany",
title = "{DFT} conformational studies of $\alpha$-maltotriose",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "7",
pages = "1103--1112",
month = may,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20872",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:12 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 Dec 2007",
}
@Article{Prabhu:2008:EII,
author = "Ninad V. Prabhu and Manoranjan Panda and Qingyi Yang
and Kim A. Sharp",
title = "Explicit ion, implicit water solvation for molecular
dynamics of nucleic acids and highly charged
molecules",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "7",
pages = "1113--1130",
month = may,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20874",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:12 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 Dec 2007",
}
@Article{Hill:2008:GFE,
author = "Anthony D. Hill and Peter J. Reilly",
title = "A {Gibbs} free energy correlation for automated
docking of carbohydrates",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "7",
pages = "1131--1141",
month = may,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20873",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:12 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 Dec 2007",
}
@Article{Zhong:2008:TSP,
author = "Yang Zhong and G. Lee Warren and Sandeep Patel",
title = "Thermodynamic and structural properties of
methanol--water solutions using nonadditive interaction
models",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "7",
pages = "1142--1152",
month = may,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20877",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:12 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 Dec 2007",
}
@Article{Vizcarra:2008:IPD,
author = "Christina L. Vizcarra and Naigong Zhang and Shannon A.
Marshall and Ned S. Wingreen and Chen Zeng and Stephen
L. Mayo",
title = "An improved pairwise decomposable finite-difference
{Poisson--Boltzmann} method for computational protein
design",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "7",
pages = "1153--1162",
month = may,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20878",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:12 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 Dec 2007",
}
@Article{Project:2008:PCP,
author = "Elad Project and Esther Nachliel and Menachem Gutman",
title = "Parameterization of {Ca$^{+2}$}--protein interactions
for molecular dynamics simulations",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "7",
pages = "1163--1169",
month = may,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20876",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:12 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 Dec 2007",
}
@Article{Zhang:2008:TSO,
author = "Hui Zhang and Gui-Ling Zhang and Jing-Yao Liu and Bo
Liu and Xiao-Yang Yu and Ze-Sheng Li",
title = "Theoretical study on the {OH + CH$_3$NHC(O)OCH$_3$}
reaction",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "7",
pages = "1170--1176",
month = may,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20881",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:12 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 Dec 2007",
}
@Article{Clarke:2008:TAP,
author = "Oliver J. Clarke and Martin J. Parker",
title = "Time-averaged predictions of folded and misfolded
peptides using a reduced physicochemical model",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "7",
pages = "1177--1185",
month = may,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20879",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:12 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 Dec 2007",
}
@Article{Tokura:2008:DLS,
author = "Seiken Tokura and Takeshi Sato and Takao Tsuneda and
Takahito Nakajima and Kimihiko Hirao",
title = "A dual-level state-specific time-dependent
density-functional theory",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "8",
pages = "1187--1197",
month = jun,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20871",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:12 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Dec 2007",
}
@Article{Bezugly:2008:ELI,
author = "Viktor Bezugly and Pawel Wielgus and Frank R. Wagner
and Miroslav Kohout and Yuri Grin",
title = "Electron localizability indicators {ELI} and {ELIA}:
the case of highly correlated wavefunctions for the
argon atom",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "8",
pages = "1198--1207",
month = jun,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20875",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:12 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 Dec 2007",
}
@Article{Min:2008:CBS,
author = "Seung Kyu Min and Eun Cheol Lee and Han Myoung Lee and
Dong Young Kim and Dongwook Kim and Kwang S. Kim",
title = "Complete basis set limit of ab initio binding energies
and geometrical parameters for various typical types of
complexes",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "8",
pages = "1208--1221",
month = jun,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20880",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:12 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 Dec 2007",
}
@Article{Wu:2008:TSH,
author = "Yong Wu and Lu Jin and Ying Xue and Dai Qian Xie and
Chan Kyung Kim and Yong Guo and Guo Sen Yan",
title = "Theoretical study on the hydrolysis mechanism of {N,
N-dimethyl--N'-(2-oxo-1,
2-dihydro-pyrimidinyl)formamidine}: {Water}-assisted
mechanism and cluster-continuum model",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "8",
pages = "1222--1232",
month = jun,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20883",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:12 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Dec 2007",
}
@Article{Rodriguez-Ropero:2008:MDC,
author = "Francisco Rodr{\'\i}guez-Ropero and David Zanuy and
Carlos Alem{\'a}n",
title = "Molecular dynamics of a calix[4]arene-containing
polymer in dichloromethane solution: {Ability} of the
solvent molecules to fill the cavity of the
macrocycle",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "8",
pages = "1233--1241",
month = jun,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20882",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:12 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Dec 2007",
}
@Article{Donchev:2008:APG,
author = "Alexander G. Donchev and Nikolay G. Galkin and Alexey
A. Illarionov and Oleg V. Khoruzhii and Michael A.
Olevanov and Vladimir D. Ozrin and Leonid B.
Pereyaslavets and Vladimir I. Tarasov",
title = "Assessment of performance of the general purpose
polarizable force field {QMPFF3} in condensed phase",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "8",
pages = "1242--1249",
month = jun,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20884",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:12 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Dec 2007",
}
@Article{Wu:2008:CSD,
author = "Yong Wu and Ying Xue and Chan Kyung Kim",
title = "Computational studies on the dimers and the thermal
dimerization of norbornadiene",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "8",
pages = "1250--1258",
month = jun,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20887",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:12 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 Dec 2007",
}
@Article{Xiong:2008:DSP,
author = "Ying Xiong and Hai-Ting Lu and Chang-Guo Zhan",
title = "Dynamic structures of phosphodiesterase-5 active site
by combined molecular dynamics simulations and hybrid
quantum mechanical\slash molecular mechanical
calculations",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "8",
pages = "1259--1267",
month = jun,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20888",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:12 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Dec 2007",
}
@Article{Levi:2008:FVF,
author = "Chen Levi and Jan M. L. Martin and Ilana Bar",
title = "Fundamental vibrational frequencies and dominant
resonances in methylamine isotopologues by ab initio
and density functional theory methods",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "8",
pages = "1268--1276",
month = jun,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20885",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:12 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Dec 2007",
}
@Article{Haranczyk:2008:SSO,
author = "Maciej Haranczyk and John Holliday and Peter Willett
and Maciej Gutowski",
title = "Structure and singly occupied molecular orbital
analysis of anionic tautomers of guanine",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "8",
pages = "1277--1291",
month = jun,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20886",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:12 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Dec 2007",
}
@Article{Dai:2008:USM,
author = "Qi Dai and Tian-Ming Wang",
title = "Use of statistical measures for analyzing {RNA}
secondary structures",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "8",
pages = "1292--1305",
month = jun,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20891",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:12 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "2 Jan 2008",
}
@Article{Yim:2008:AMA,
author = "Wai-Leung Yim and Thorsten Kl{\"u}ner",
title = "Atoms-in-molecules analysis for planewave {DFT}
calculations --- a numerical approach on a successively
interpolated charge density grid",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "8",
pages = "1306--1315",
month = jun,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20889",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:12 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "2 Jan 2008",
}
@Article{Kim:2008:APL,
author = "Ryangguk Kim and Jeffrey Skolnick",
title = "Assessment of programs for ligand binding affinity
prediction",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "8",
pages = "1316--1331",
month = jun,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20893",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:12 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "2 Jan 2008",
}
@Article{Yakovenko:2008:KAC,
author = "Olexander Yakovenko and Alexander A. Oliferenko and
Volodymyr G. Bdzhola and Vladimir A. Palyulin and
Nikolai S. Zefirov",
title = "{Kirchhoff} atomic charges fitted to multipole
moments: {Implementation} for a virtual screening
system",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "8",
pages = "1332--1343",
month = jun,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20892",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:12 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "2 Jan 2008",
}
@Article{Csontos:2008:CWP,
author = "J{\'o}zsef Csontos and Nicholas Y. Palermo and Richard
F. Murphy and S{\'a}ndor Lovas",
title = "Calculation of weakly polar interaction energies in
polypeptides using density functional and local
{M{\o}ller--Plesset} perturbation theory",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "8",
pages = "1344--1352",
month = jun,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20898",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:12 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "2 Jan 2008",
}
@Article{Barbe:2008:IDF,
author = "Sophie Barbe and Marc {Le Bret}",
title = "Ab initio determination of the flexibility of
2'-aminoribonucleosides and 2'-aminoarabinonucleosides
inserted in duplexes",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "9",
pages = "1353--1363",
day = "15",
month = jul,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20890",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:13 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 Jan 2008",
}
@Article{Chiu:2008:SEF,
author = "Yi-yuan Chiu and Jenn-kang Hwang and Jinn-moon Yang",
title = "Soft energy function and generic evolutionary method
for discriminating native from nonnative protein
conformations",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "9",
pages = "1364--1373",
day = "15",
month = jul,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20897",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:13 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 Jan 2008",
}
@Article{Palfi:2008:HSC,
author = "Vill{\H{o}} K. P{\'a}lfi and Andr{\'a}s Perczel",
title = "How stable is a collagen triple helix? {An} ab initio
study on various collagen and $\beta$-sheet forming
sequences",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "9",
pages = "1374--1386",
day = "15",
month = jul,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20896",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:13 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Jan 2008",
}
@Article{Ponec:2008:SBB,
author = "Robert Ponec and Gy{\"o}rgy Lendvay and Joaquin
Chaves",
title = "Structure and bonding in binuclear metal carbonyls
from the analysis of domain averaged {Fermi} holes.
{I}. {Fe$_2$ (CO)$_9$} and {Co$_2$ (CO)$_8$}",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "9",
pages = "1387--1398",
day = "15",
month = jul,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20894",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:13 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Jan 2008",
}
@Article{Hirao:2008:RBO,
author = "Hajime Hirao",
title = "A reactive bond orbital investigation of the
{Diels--Alder} reaction between 1,3-butadiene and
ethylene: {Energy} decomposition, state correlation
diagram, and electron density analyses",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "9",
pages = "1399--1407",
day = "15",
month = jul,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20899",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:13 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "22 Jan 2008",
}
@Article{Echenique:2008:EMC,
author = "Pablo Echenique and Jos{\'e} Luis Alonso",
title = "Efficient model chemistries for peptides. {I}.
{General} framework and a study of the heterolevel
approximation in {RHF} and {MP2} with {Pople}
split-valence basis sets",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "9",
pages = "1408--1422",
day = "15",
month = jul,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20900",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:13 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Feb 2008",
}
@Article{Wang:2008:DSC,
author = "Xueye Wang and Hengliang Wang and Yuanqiang Tan",
title = "{DFT} study of the cryptand and benzocryptand and
their complexes with alkali metal cations: {Li$^+$},
{Na$^+$}, {K$^+$}",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "9",
pages = "1423--1428",
day = "15",
month = jul,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20903",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:13 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Feb 2008",
}
@Article{Voltz:2008:CGF,
author = "Karine Voltz and Joanna Trylska and Valentina Tozzini
and Vandana Kurkal-Siebert and J{\"o}rg Langowski and
Jeremy Smith",
title = "Coarse-grained force field for the nucleosome from
self-consistent multiscaling",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "9",
pages = "1429--1439",
day = "15",
month = jul,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20902",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:13 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Feb 2008",
}
@Article{Pilme:2008:ABC,
author = "Julien Pilm{\'e} and Jean-Philip Piquemal",
title = "Advancing beyond charge analysis using the electronic
localization function: {Chemically} intuitive
distribution of electrostatic moments",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "9",
pages = "1440--1449",
day = "15",
month = jul,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20904",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:13 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 Feb 2008",
}
@Article{Ferrero:2008:CSP,
author = "Mauro Ferrero and Michel R{\'e}rat and Roberto Orlando
and Roberto Dovesi",
title = "The calculation of static polarizabilities of
{$1$--$3$D} periodic compounds. The implementation in
the {CRYSTAL} code",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "9",
pages = "1450--1459",
day = "15",
month = jul,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20905",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:13 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Feb 2008",
}
@Article{Rotkiewicz:2008:FPR,
author = "Piotr Rotkiewicz and Jeffrey Skolnick",
title = "Fast procedure for reconstruction of full-atom protein
models from reduced representations",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "9",
pages = "1460--1465",
day = "15",
month = jul,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20906",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:13 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Jan 2008",
}
@Article{Csontos:2008:EEC,
author = "J{\'o}zsef Csontos and P{\'e}ter K{\'a}lm{\'a}n and
Gyula Tasi and Mikl{\'o}s K{\'a}lm{\'a}n and Richard F.
Murphy and S{\'a}ndor Lovas",
title = "The effect of electron correlation on the
conformational space of melatonin",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "9",
pages = "1466--1471",
day = "15",
month = jul,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20907",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:13 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Feb 2008",
}
@Article{Leherte:2008:CMR,
author = "Laurence Leherte and Daniel P. Vercauteren",
title = "Collective motions of rigid fragments in protein
structures from smoothed electron density
distributions",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "9",
pages = "1472--1489",
day = "15",
month = jul,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20908",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:13 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Feb 2008",
}
@Article{Chandra:2008:BSC,
author = "Asit K. Chandra and Salma Parveen and Subojit Das and
Th{\'e}r{\`e}se Zeegers-Huyskens",
title = "Blue shifts of the {C H} stretching vibrations in
hydrogen-bonded and protonated trimethylamine. {Effect}
of hyperconjugation on bond properties",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "9",
pages = "1490--1496",
day = "15",
month = jul,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20910",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:13 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Feb 2008",
}
@Article{Addicoat:2008:AVD,
author = "Matthew A. Addicoat and Mark A. Buntine and Brian
Yates and Gregory F. Metha",
title = "Associative versus dissociative binding of {CO} to $4
d$ transition metal trimers: a density functional
study",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "9",
pages = "1497--1506",
day = "15",
month = jul,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20912",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:13 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Apr 2008",
}
@Article{Chelli:2008:RSD,
author = "Riccardo Chelli and Victor V. Volkov and Roberto
Righini",
title = "Retrieval of spectral and dynamic properties from
two-dimensional infrared pump-probe experiments",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "9",
pages = "1507--1516",
day = "15",
month = jul,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20901",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:13 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Feb 2008",
}
@Article{Liu:2008:RIT,
author = "Qi Liu and V. Olman and Huiqing Liu and Xiuzi Ye and
Shilun Qiu and Ying Xu",
title = "{RNAC}luster: an integrated tool for {RNA} secondary
structure comparison and clustering",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "9",
pages = "1517--1526",
day = "15",
month = jul,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20911",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:13 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Feb 2008",
}
@Article{Georgiev:2008:MDE,
author = "Ivelin Georgiev and Ryan H. Lilien and Bruce R.
Donald",
title = "The minimized dead-end elimination criterion and its
application to protein redesign in a hybrid scoring and
search algorithm for computing partition functions over
molecular ensembles",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "10",
pages = "1527--1542",
day = "30",
month = jul,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20909",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:13 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 Feb 2008",
}
@Article{Feixas:2008:PSA,
author = "Ferran Feixas and Eduard Matito and Jordi Poater and
Miquel Sol{\`a}",
title = "On the performance of some aromaticity indices: a
critical assessment using a test set",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "10",
pages = "1543--1554",
day = "30",
month = jul,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20914",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:13 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Feb 2008",
}
@Article{Imamura:2008:EDA,
author = "Yutaka Imamura and Hiromi Nakai",
title = "Energy density analysis for second-order
{M{\o}ller--Plesset} perturbation theory and
coupled-cluster theory with singles and doubles:
{Application} to {C$_2$H$_4$CH$_4$} complexes",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "10",
pages = "1555--1563",
day = "30",
month = jul,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20913",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:13 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Apr 2008",
}
@Article{Torras:2008:VAG,
author = "Juan Torras and Gustavo de M. Seabra and Erik Deumens
and S. B. Trickey and Adrian E. Roitberg",
title = "A versatile {AMBER--Gaussian QM\slash MM} interface
through {PUPIL}",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "10",
pages = "1564--1573",
day = "30",
month = jul,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20915",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:13 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Feb 2008",
}
@Article{Brylinski:2008:QDL,
author = "Michal Brylinski and Jeffrey Skolnick",
title = "{Q-Dock}: {Low}-resolution flexible ligand docking
with pocket-specific threading restraints",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "10",
pages = "1574--1588",
day = "30",
month = jul,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20917",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:13 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 Feb 2008",
}
@Article{Zotti:2008:ABF,
author = "L. A. Zotti and G. Teobaldi and K. Palot{\'a}s and W.
Ji and H.-J. Gao and W. A. Hofer",
title = "Adsorption of benzene, fluorobenzene and
meta-di-fluorobenzene on {Cu(110)}: a computational
study",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "10",
pages = "1589--1595",
day = "30",
month = jul,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20916",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:13 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 Feb 2008",
}
@Article{Chen:2008:PPS,
author = "Ke Chen and Lukasz A. Kurgan and Jishou Ruan",
title = "Prediction of protein structural class using novel
evolutionary collocation-based sequence
representation",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "10",
pages = "1596--1604",
day = "30",
month = jul,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20918",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:13 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 Feb 2008",
}
@Article{Hnizdo:2008:ECC,
author = "Vladimir Hnizdo and Jun Tan and Benjamin J. Killian
and Michael K. Gilson",
title = "Efficient calculation of configurational entropy from
molecular simulations by combining the
mutual-information expansion and nearest-neighbor
methods",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "10",
pages = "1605--1614",
day = "30",
month = jul,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20919",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:13 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 Feb 2008",
}
@Article{Szabelski:2008:SSH,
author = "Pawe{\l} Szabelski",
title = "Spontaneous segregation on a hybrid chiral surface",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "10",
pages = "1615--1625",
day = "30",
month = jul,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20920",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:13 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 Feb 2008",
}
@Article{Kim:2008:RMD,
author = "Jong Chan Kim and Kyoung Hoon Kim and Jaehoon Jung and
Young-Kyu Han",
title = "Reaction mechanisms of dissociative chemisorption of
{HI}, {I$_2$}, and {CH$_3$I} on a magic cluster {Al}",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "10",
pages = "1626--1631",
day = "30",
month = jul,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20921",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:13 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Feb 2008",
}
@Article{Yao:2008:ASD,
author = "Yu-hua Yao and Qi Dai and Xu-Ying Nan and Ping-An He
and Zuo-Ming Nie and Song-Ping Zhou and Yao-Zhou
Zhang",
title = "Analysis of similarity\slash dissimilarity of {DNA}
sequences based on a class of {$2$D} graphical
representation",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "10",
pages = "1632--1639",
day = "30",
month = jul,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20922",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:13 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 Feb 2008",
}
@Article{Rathinavelan:2008:NSD,
author = "Thenmalarchelvi Rathinavelan and Wonpil Im",
title = "A novel strategy to determine protein structures using
exclusively residual dipolar coupling",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "10",
pages = "1640--1649",
day = "30",
month = jul,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20923",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:13 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 Feb 2008",
}
@Article{Li:2008:LAC,
author = "Qingxu Li and Yuanping Yi and Zhigang Shuai",
title = "Local approach to coupled cluster evaluation of
polarizabilities for long conjugated molecules",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "10",
pages = "1650--1655",
day = "30",
month = jul,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20934",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:13 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 Feb 2008",
}
@Article{Iori:2008:IIC,
author = "F. Iori and S. Corni",
title = "Including image charge effects in the molecular
dynamics simulations of molecules on metal surfaces",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "10",
pages = "1656--1666",
day = "30",
month = jul,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20928",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:13 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Mar 2008",
}
@Article{Liu:2008:TSS,
author = "Xiao-Jing Liu and Chuan-Lu Yang and Xiang Zhang and
Ke-Li Han and Zi-Chao Tang",
title = "Theoretical study on the structure and formation
mechanism of {[C$_6$H$_5$M$_m$]$^-$ (M = Ag, Au; $m =
1$--$3$)}",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "10",
pages = "1667--1674",
day = "30",
month = jul,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20926",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:13 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 Feb 2008",
}
@Article{Huang:2008:APP,
author = "Liang-Tsung Huang and M. Michael Gromiha",
title = "Analysis and prediction of protein folding rates using
quadratic response surface models",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "10",
pages = "1675--1683",
day = "30",
month = jul,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20925",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:13 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Mar 2008",
}
@Article{deSancho:2008:EMC,
author = "David de Sancho and Antonio Rey",
title = "Energy minimizations with a combination of two
knowledge-based potentials for protein folding",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "10",
pages = "1684--1692",
day = "30",
month = jul,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20924",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:13 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Mar 2008",
}
@Article{Labute:2008:GBV,
author = "Paul Labute",
title = "The generalized {Born}\slash volume integral implicit
solvent model: {Estimation} of the free energy of
hydration using {London} dispersion instead of atomic
surface area",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "10",
pages = "1693--1698",
day = "30",
month = jul,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20933",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:13 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 Feb 2008",
}
@Article{Sapre:2008:CMT,
author = "Nitin S. Sapre and Nilanjana Pancholi and Swagata
Gupta and Neelima Sapre",
title = "Computational modeling of
tetrahydroimidazo-[4,5,1-jk][1,4]-benzodiazepinone
derivatives: an atomistic drug design approach using
{Kier-Hall} electrotopological state {(E-state)}
indices",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "11",
pages = "1699--1706",
month = aug,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20931",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:13 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Mar 2008",
}
@Article{Masella:2008:CPF,
author = "Michel Masella and Daniel Borgis and Philippe
Cuniasse",
title = "Combining a polarizable force-field and a
coarse-grained polarizable solvent model: {Application}
to long dynamics simulations of bovine pancreatic
trypsin inhibitor",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "11",
pages = "1707--1724",
month = aug,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20932",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:13 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Mar 2008",
}
@Article{Bondesson:2008:BSD,
author = "Laban Bondesson and Elias Rudberg and Yi Luo and
Pawe{\l} Sa{\l}ek",
title = "Basis set dependence of solute--solvent interaction
energy of benzene in water: a {HF\slash DFT} study",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "11",
pages = "1725--1732",
month = aug,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20930",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:13 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
note = "See erratum \cite{Bondesson:2012:EBS}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 Feb 2008",
}
@Article{Donchev:2008:NET,
author = "Alexander G. Donchev",
title = "Nonadditive effects in ternary {H$_2$ --cation--PAH}
systems",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "11",
pages = "1733--1739",
month = aug,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20927",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:13 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Mar 2008",
}
@Article{Monticelli:2008:MSM,
author = "Luca Monticelli and Eric J. Sorin and D. Peter
Tieleman and Vijay S. Pande and Giorgio Colombo",
title = "Molecular simulation of multistate peptide dynamics: a
comparison between microsecond timescale sampling and
multiple shorter trajectories",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "11",
pages = "1740--1752",
month = aug,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20935",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:13 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 Feb 2008",
}
@Article{Chang:2008:EEC,
author = "Max W. Chang and Richard K. Belew and Kate S. Carroll
and Arthur J. Olson and David S. Goodsell",
title = "Empirical entropic contributions in computational
docking: {Evaluation} in {APS} reductase complexes",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "11",
pages = "1753--1761",
month = aug,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20936",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:13 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Mar 2008",
}
@Article{Zhang:2008:REE,
author = "Naigong Zhang and Chen Zeng",
title = "Reference energy extremal optimization: a stochastic
search algorithm applied to computational protein
design",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "11",
pages = "1762--1771",
month = aug,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20937",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:13 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Mar 2008",
}
@Article{Shao:2008:DLS,
author = "Xueguang Shao and Xiaoli Yang and Wensheng Cai",
title = "A dynamic lattice searching method with interior
operation for unbiased optimization of large
{Lennard-Jones} clusters",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "11",
pages = "1772--1779",
month = aug,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20938",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:13 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Mar 2008",
}
@Article{Zhang:2008:EPW,
author = "Tian Zhang and Haoping Zheng and Shu Yan",
title = "The equivalent potential of water for electronic
structure of aspartic acid",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "11",
pages = "1780--1787",
month = aug,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20940",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:13 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Mar 2008",
}
@Article{Neihsial:2008:NHB,
author = "Siamkhanthang Neihsial and Richard H. Duncan Lyngdoh",
title = "Novel {H}-bonded base dimers as repeat units for
information-bearing self-associative duplexes: a
{B3LYP\slash 6-31G*} search",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "11",
pages = "1788--1797",
month = aug,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20942",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:13 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Mar 2008",
}
@Article{Zhang:2008:SIG,
author = "Ying Zhang and Xin Xu and Yijing Yan",
title = "Systematic investigation on the geometric dependence
of the calculated nuclear magnetic shielding
constants",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "11",
pages = "1798--1807",
month = aug,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20941",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:13 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Mar 2008",
}
@Article{Vijayalakshmi:2008:TSC,
author = "K. Periya Vijayalakshmi and Cherumuttathu H. Suresh",
title = "Theoretical studies on the carcinogenicity of
polycyclic aromatic hydrocarbons",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "11",
pages = "1808--1817",
month = aug,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20939",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:13 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Mar 2008",
}
@Article{Kim:2008:PDS,
author = "Chan Kyung Kim and Soo Gyeong Cho and Chang Kon Kim
and Hyung-Yeon Park and Hui Zhang and Hai Whang Lee",
title = "Prediction of densities for solid energetic molecules
with molecular surface electrostatic potentials",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "11",
pages = "1818--1824",
month = aug,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20943",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:13 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Mar 2008",
}
@Article{Wang:2008:DFS,
author = "M. Y. Wang and L. Cheng and Z. J. Wu",
title = "Density functional study on the reaction mechanism of
palladium-catalyzed addition of cyanoboranes to
alkynes",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "11",
pages = "1825--1839",
month = aug,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20944",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:13 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Mar 2008",
}
@Article{Suresh:2008:RSW,
author = "Cherumuttathu H. Suresh and Aswathy Mary Vargheese and
K. Periya Vijayalakshmi and Neetha Mohan and Nobuaki
Koga",
title = "Role of structural water molecule in {HIV}
protease-inhibitor complexes: a {QM\slash MM} study",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "11",
pages = "1840--1849",
month = aug,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20961",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:13 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Mar 2008",
}
@Article{He:2008:SSL,
author = "Ning He and Hong-Bin Xie and Yi-Hong Ding",
title = "Structures and stability of lithium monosilicide
clusters {SiLi$_n$} ($n = 4$--$16$): {What} is the
maximum number, magic number, and core number for
lithium coordination to silicon?",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "11",
pages = "1850--1858",
month = aug,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20959",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:13 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Mar 2008",
}
@Article{Jo:2008:CGW,
author = "Sunhwan Jo and Taehoon Kim and Vidyashankara G. Iyer
and Wonpil Im",
title = "{CHARMM-GUI}: a {Web}-based graphical user interface
for {CHARMM}",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "11",
pages = "1859--1865",
month = aug,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20945",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:13 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Mar 2008",
}
@Article{Hu:2008:USV,
author = "Xiuzhen Hu and Qianzhong Li",
title = "Using support vector machine to predict $\beta$- and
$\gamma$-turns in proteins",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "12",
pages = "1867--1875",
month = sep,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20929",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:14 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Apr 2008",
}
@Article{Dyrka:2008:IFT,
author = "Witold Dyrka and Andy T. Augousti and Ma{\l}gorzata
Kotulska",
title = "Ion flux through membrane channels --- an enhanced
algorithm for the {Poisson--Nernst--Planck} model",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "12",
pages = "1876--1888",
month = sep,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20947",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:14 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "31 Mar 2008",
}
@Article{Gogtas:2008:TDQ,
author = "Fahrettin Gogtas",
title = "Time-dependent quantum study of the kinetics of the
{H($^2$S) + FO($^2\Pi$) $\rightarrow$ OH($^2\Pi$) +
F($^2$P)} reaction",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "12",
pages = "1889--1894",
month = sep,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20948",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:14 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "31 Mar 2008",
}
@Article{Giese:2008:EAT,
author = "Timothy J. Giese and Darrin M. York",
title = "Extension of adaptive tree code and fast multipole
methods to high angular momentum particle charge
densities",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "12",
pages = "1895--1904",
month = sep,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20946",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:14 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Apr 2008",
}
@Article{Holt:2008:ICM,
author = "Asbj{\o}rn Holt and Gunnar Karlstr{\o}m",
title = "Induction correction model for rotation of two or
three dihedral angles",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "12",
pages = "1905--1911",
month = sep,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20952",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:14 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "31 Mar 2008",
}
@Article{Shinoda:2008:EFE,
author = "Keiko Shinoda and Wataru Shinoda and Masuhiro Mikami",
title = "Efficient free energy calculation of water across
lipid membranes",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "12",
pages = "1912--1918",
month = sep,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20956",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:14 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Mar 2008",
}
@Article{Liao:2008:TSP,
author = "Rong-Zhen Liao and Wan-Jian Ding and Jian-Guo Yu and
Wei-Hai Fang and Ruo-Zhuang Liu",
title = "Theoretical studies on pyridoxal
5'-phosphate-dependent transamination of $\alpha$-amino
acids",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "12",
pages = "1919--1929",
month = sep,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20958",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:14 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Mar 2008",
}
@Article{Katagiri:2008:IPS,
author = "Daisuke Katagiri and Hideyoshi Fuji and Saburo Neya
and Tyuji Hoshino",
title = "Ab initio protein structure prediction with force
field parameters derived from water-phase quantum
chemical calculation",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "12",
pages = "1930--1944",
month = sep,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20963",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:14 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Mar 2008",
}
@Article{Daga:2008:SPS,
author = "Pankaj R. Daga and Robert J. Doerksen",
title = "Stereoelectronic properties of spiroquinazolinones in
differential {PDE7} inhibitory activity",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "12",
pages = "1945--1954",
month = sep,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20960",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:14 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Mar 2008",
}
@Article{Marabotti:2008:EBP,
author = "Anna Marabotti and Francesca Spyrakis and Angelo
Facchiano and Pietro Cozzini and Saverio Alberti and
Glen E. Kellogg and Andrea Mozzarelli",
title = "Energy-based prediction of amino acid-nucleotide base
recognition",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "12",
pages = "1955--1969",
month = sep,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20954",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:14 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Mar 2008",
}
@Article{Gruziel:2008:PBM,
author = "Magdalena Gruziel and Pawel Grochowski and Joanna
Trylska",
title = "The {Poisson--Boltzmann} model for {tRNA}:
{Assessment} of the calculation set-up and ionic
concentration cutoff",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "12",
pages = "1970--1981",
month = sep,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20953",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:14 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Apr 2008",
}
@Article{Corral:2008:TIA,
author = "In{\'e}s Corral and Leticia Gonz{\'a}lez",
title = "Theoretical investigation of
anthracene-9,10-endoperoxide vertical singlet and
triplet excitation spectra",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "12",
pages = "1982--1991",
month = sep,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20949",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:14 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Mar 2008",
}
@Article{Mor:2008:SPI,
author = "Amit Mor and Guy Ziv and Yaakov Levy",
title = "Simulations of proteins with inhomogeneous degrees of
freedom: the effect of thermostats",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "12",
pages = "1992--1998",
month = sep,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20951",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:14 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Mar 2008",
}
@Article{Komaromi:2008:DGR,
author = "Istv{\'a}n Kom{\'a}romi and Michael C. Owen and
Richard F. Murphy and S{\'a}ndor Lovas",
title = "Development of glycyl radical parameters for the
{OPLS-AA\slash L} force field",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "12",
pages = "1999--2009",
month = sep,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20962",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:14 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Mar 2008",
}
@Article{Zhao:2008:TDD,
author = "Guang-Jiu Zhao and Ke-Li Han",
title = "Time-dependent density functional theory study on
hydrogen-bonded intramolecular charge-transfer excited
state of 4-dimethylamino-benzonitrile in methanol",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "12",
pages = "2010--2017",
month = sep,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20957",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:14 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Mar 2008",
}
@Article{Xiao:2008:UGD,
author = "Xuan Xiao and Wei-Zhong Lin and Kuo-Chen Chou",
title = "Using grey dynamic modeling and pseudo amino acid
composition to predict protein structural classes",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "12",
pages = "2018--2024",
month = sep,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20955",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:14 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "31 Mar 2008",
}
@Article{Xie:2008:EEA,
author = "Hujun Xie and Ruibo Wu and Fei Xia and Zexing Cao",
title = "Effects of electron attachment on {C$_{5'}$O$_{5'}$}
and {C$_{1'}$N$_1$} bond cleavages of pyrimidine
nucleotides: a theoretical study",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "12",
pages = "2025--2032",
month = sep,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20967",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:14 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Apr 2008",
}
@Article{Holt:2008:IQM,
author = "Asbj{\o}rn Holt and Gunnar Karlstr{\"o}m",
title = "Inclusion of the quadrupole moment when describing
polarization. {The} effect of the dipole-quadrupole
polarizability",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "12",
pages = "2033--2038",
month = sep,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20976",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:14 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
note = "See erratum \cite{Holt:2008:EIQ}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Apr 2008",
}
@Article{Dronskowski:2008:F,
author = "Richard Dronskowski and Gernot Frenking",
title = "Foreword",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "13",
pages = "2039--2043",
month = oct,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21067",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:14 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Jul 2008",
}
@Article{Hafner:2008:ISM,
author = "J{\"u}rgen Hafner",
title = "Ab-initio simulations of materials using {VASP}:
{Density}-functional theory and beyond",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "13",
pages = "2044--2078",
month = oct,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21057",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:14 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 Jul 2008",
}
@Article{Evarestov:2008:FPD,
author = "R. A. Evarestov and A. V. Bandura and M. V. Losev and
E. A. Kotomin and Yu. F. Zhukovskii and D. Bocharov",
title = "A first-principles {DFT} study of {UN} bulk and (001)
surface: {Comparative LCAO} and {PW} calculations",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "13",
pages = "2079--2087",
month = oct,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21023",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:14 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 May 2008",
}
@Article{Kerber:2008:ASL,
author = "Torsten Kerber and Marek Sierka and Joachim Sauer",
title = "Application of semiempirical long-range dispersion
corrections to periodic systems in density functional
theory",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "13",
pages = "2088--2097",
month = oct,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21069",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:14 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Jul 2008",
}
@Article{Gillan:2008:HPC,
author = "M. J. Gillan and D. Alf{\`e} and S. de Gironcoli and
F. R. Manby",
title = "High-precision calculation of {Hartree--Fock} energy
of crystals",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "13",
pages = "2098--2106",
month = oct,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21033",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:14 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Jun 2008",
}
@Article{Voloshina:2008:CPC,
author = "Elena Voloshina and Beate Paulus",
title = "Cohesive properties of {CeN} and {LaN} from first
principles",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "13",
pages = "2107--2112",
month = oct,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20991",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:14 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 May 2008",
}
@Article{Pisani:2008:PLM,
author = "Cesare Pisani and Lorenzo Maschio and Silvia Casassa
and Migen Halo and Martin Sch{\"u}tz and Denis Usvyat",
title = "Periodic local {MP2} method for the study of
electronic correlation in crystals: {Theory} and
preliminary applications",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "13",
pages = "2113--2124",
month = oct,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20975",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:14 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 May 2008",
}
@Article{Xia:2008:BSZ,
author = "Sheng-Qing Xia and Svilen Bobev",
title = "Are {Ba$_{11}$Cd$_6$Sb$_{12}$} and
{Sr$_{11}$Cd$_6$Sb$_{12}$} Zintl phases or not? {A}
density-functional theory study",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "13",
pages = "2125--2133",
month = oct,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20983",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:14 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Apr 2008",
}
@Article{Xu:2008:USS,
author = "Jianxiao Xu and Holger Kleinke",
title = "Unusual {Sb--Sb} bonding in high temperature
thermoelectric materials",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "13",
pages = "2134--2143",
month = oct,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20950",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:14 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Apr 2008",
}
@Article{Alemany:2008:RCE,
author = "Pere Alemany and Miquel Llunell and Enric Canadell",
title = "Roles of cations, electronegativity difference, and
anionic interlayer interactions in the metallic versus
nonmetallic character of {Zintl} phases related to
arsenic",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "13",
pages = "2144--2153",
month = oct,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20989",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:14 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 May 2008",
}
@Article{Lee:2008:AES,
author = "Changhoon Lee and Myung-Hwan Whangbo and J{\"u}rgen
K{\"o}hler",
title = "Analysis of electronic structures and chemical bonding
of metal-rich compounds. {I}. {Density} functional
study of {Pt} metal, {LiPt$_2$}, {LiPt}, and
{Li$_2$Pt}",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "13",
pages = "2154--2160",
month = oct,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21020",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:14 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 May 2008",
}
@Article{Baranov:2008:ELH,
author = "A. I. Baranov and M. Kohout",
title = "Electron localizability for hexagonal element
structures",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "13",
pages = "2161--2171",
month = oct,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20985",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:14 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Apr 2008",
}
@Article{Seo:2008:NSC,
author = "Dong-Kyun Seo and Sang-Hwan Kim",
title = "Nature of {Stoner} condition for metallic
ferromagnetism",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "13",
pages = "2172--2176",
month = oct,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21046",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:14 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Jun 2008",
}
@Article{Samolyuk:2008:RBC,
author = "German D. Samolyuk and Gordon J. Miller",
title = "Relation between chemical bonding and exchange
coupling approaches to the description of ordering in
itinerant magnets",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "13",
pages = "2177--2186",
month = oct,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21045",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:14 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Jun 2008",
}
@Article{Dai:2008:ESO,
author = "Dadi Dai and Hongjun Xiang and Myung-Hwan Whangbo",
title = "Effects of spin-orbit coupling on magnetic properties
of discrete and extended magnetic systems",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "13",
pages = "2187--2209",
month = oct,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21011",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:14 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 May 2008",
}
@Article{Fritsch:2008:TMD,
author = "Daniel Fritsch and Klaus Koepernik and Manuel Richter
and Helmut Eschrig",
title = "Transition metal dimers as potential molecular
magnets: a challenge to computational chemistry",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "13",
pages = "2210--2219",
month = oct,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21012",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:14 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 May 2008",
}
@Article{Tchougreeff:2008:CSC,
author = "Anderi L. Tchougr{\'e}eff and Richard Dronskowski",
title = "A computational study of the crystal and electronic
structure of the room temperature organometallic
ferromagnet {V(TCNE)$_2$}",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "13",
pages = "2220--2233",
month = oct,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20987",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:14 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 May 2008",
}
@Article{Catlow:2008:ZOC,
author = "C. Richard A. Catlow and Samuel A. French and Alexey
A. Sokol and Abdullah A. Al-Sunaidi and Scott M.
Woodley",
title = "Zinc oxide: a case study in contemporary computational
solid state chemistry",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "13",
pages = "2234--2249",
month = oct,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21051",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:14 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Jul 2008",
}
@Article{Jug:2008:IID,
author = "Karl Jug and Viatcheslav A. Tikhomirov",
title = "Influence of intrinsic defects on the properties of
zinc oxide",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "13",
pages = "2250--2254",
month = oct,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20978",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:14 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 May 2008",
}
@Article{Togo:2008:FPL,
author = "Atsushi Togo and Peter Kroll",
title = "First-principles lattice dynamics calculations of the
phase boundary between {$\beta$-Si$_3$N$_4$} and
{$\gamma$-Si$_3$N$_4$} at elevated temperatures and
pressures",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "13",
pages = "2255--2259",
month = oct,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21038",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:14 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 Jun 2008",
}
@Article{Wolff:2008:FPM,
author = "Holger Wolff and Richard Dronskowski",
title = "First-principles and molecular-dynamics study of
structure and bonding in perovskite-type oxynitrides
{ABO$_2$N (A = Ca, Sr, Ba; B = Ta, Nb)}",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "13",
pages = "2260--2267",
month = oct,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20895",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:14 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Feb 2008",
}
@Article{Zicovich-Wilson:2008:ISI,
author = "C. M. Zicovich-Wilson and F. J. Torres and F. Pascale
and L. Valenzano and R. Orlando and R. Dovesi",
title = "Ab initio simulation of the {IR} spectra of pyrope,
grossular, and andradite",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "13",
pages = "2268--2278",
month = oct,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20993",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:14 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "8 Jul 2008",
}
@Article{Cuny:2008:DCQ,
author = "Jerome Cuny and Sabri Messaoudi and Veronique Alonzo
and Eric Furet and Jean-Fran{\c{c}}ois Halet and Eric
Le Fur and Sharon E. Ashbrook and Chris J. Pickard and
Regis Gautier and Laurent {Le Polles}",
title = "{DFT} calculations of quadrupolar solid-state {NMR}
properties: {Some} examples in solid-state inorganic
chemistry",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "13",
pages = "2279--2287",
month = oct,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21028",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:14 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 Jun 2008",
}
@Article{Roy:2008:DMI,
author = "Lindsay E. Roy and Tomasz Durakiewicz and Richard L.
Martin and Juan E. Peralta and Gustavo E. Scuseria and
Cliff G. Olson and John J. Joyce and Ela Guziewicz",
title = "Dispersion in the {Mott} insulator {UO$_2$}: a
comparison of photoemission spectroscopy and screened
hybrid density functional theory",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "13",
pages = "2288--2294",
month = oct,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21036",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:14 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "9 Jul 2008",
}
@Article{Janetzko:2008:BDD,
author = "Florian Janetzko and Thomas Bredow and Gerald Geudtner
and Andreas M. K{\"o}ster",
title = "Boron-doped diamond: {Investigation} of the stability
of surface-doping versus bulk-doping using cyclic
cluster model calculations",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "13",
pages = "2295--2301",
month = oct,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20997",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:14 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 May 2008",
}
@Article{Hegemann:2008:ASC,
author = "Ilka Hegemann and Andreas Schwaebe and Karin Fink",
title = "Adsorption of single {Cu} atoms at differently
stabilized polar {ZnO} surfaces: an ab initio study",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "13",
pages = "2302--2310",
month = oct,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21043",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:14 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 Jun 2008",
}
@Article{Tsuchimochi:2008:ASS,
author = "Takashi Tsuchimochi and Masato Kobayashi and Ayako
Nakata and Yutaka Imamura and Hiromi Nakai",
title = "Application of the {Sakurai-Sugiura} projection method
to core-excited-state calculation by time-dependent
density functional theory",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "14",
pages = "2311--2316",
day = "15",
month = nov,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20969",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:15 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Apr 2008",
}
@Article{Morita:2008:PCSa,
author = "Masato Morita and Satoshi Yabushita",
title = "Photoionization cross sections with optimized orbital
exponents within the complex basis function method",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "14",
pages = "2317--2329",
day = "15",
month = nov,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20966",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:15 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 Apr 2008",
}
@Article{Pribil:2008:SDP,
author = "Andreas B. Pribil and Thomas S. Hofer and Bernhard R.
Randolf and Bernd M. Rode",
title = "Structure and dynamics of phosphate ion in aqueous
solution: an ab initio {QMCF MD} study",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "14",
pages = "2330--2334",
day = "15",
month = nov,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20968",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:15 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 May 2008",
}
@Article{Fisher:2008:OIA,
author = "Daniel R. Fisher and David R. {Kent IV} and Michael T.
Feldmann and William A. {Goddard III}",
title = "An optimized initialization algorithm to ensure
accuracy in quantum {Monte Carlo} calculations",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "14",
pages = "2335--2343",
day = "15",
month = nov,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20965",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:15 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 May 2008",
}
@Article{Larin:2008:CEF,
author = "A. V. Larin and I. K. Sakodynskaya and D. N.
Trubnikov",
title = "Convergence of electric field and electric field
gradient versus atomic basis sets in all-siliceous and
{Mg} substituted phillipsites",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "14",
pages = "2344--2358",
day = "15",
month = nov,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20973",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:15 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 Apr 2008",
}
@Article{Hogberg:2008:MCF,
author = "Carl-Johan H{\"o}gberg and Alexei M. Nikitin and
Alexander P. Lyubartsev",
title = "Modification of the {CHARMM} force field for {DMPC}
lipid bilayer",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "14",
pages = "2359--2369",
day = "15",
month = nov,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20974",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:15 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "29 May 2008",
}
@Article{Chval:2008:TES,
author = "Zdenek Chval and Miroslav Sip and Jaroslav V. Burda",
title = "The trans effect in square-planar platinum({II})
complexes --- a density functional study",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "14",
pages = "2370--2381",
day = "15",
month = nov,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20980",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:15 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 Apr 2008",
}
@Article{Karipidis:2008:DEN,
author = "Paraskevas A. Karipidis and Constantinos A. Tsipis",
title = "The dramatic effect of {NH$_3$} co-ligation on the
{FE$^+$}-assisted activation of carbon dioxide in the
gas phase: {From} bare metal ions to complexes",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "14",
pages = "2382--2396",
day = "15",
month = nov,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20971",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:15 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 May 2008",
}
@Article{Rosso:2008:ICS,
author = "Lula Rosso and Antony D. Gee and Ian R. Gould",
title = "Ab initio computational study of positron emission
tomography ligands interacting with lipid molecule for
the prediction of nonspecific binding",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "14",
pages = "2397--2405",
day = "15",
month = nov,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20972",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:15 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 Apr 2008",
}
@Article{Chuev:2008:HIS,
author = "Gennady N. Chuev and Maxim V. Fedorov and Sandro
Chiodo and Nino Russo and Emilia Sicilia",
title = "Hydration of ionic species studied by the reference
interaction site model with a repulsive bridge
correction",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "14",
pages = "2406--2415",
day = "15",
month = nov,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20979",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:15 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 May 2008",
}
@Article{Kruger:2008:ECS,
author = "Jens Kr{\"u}ger and Wolfgang B. Fischer",
title = "Exploring the conformational space of {Vpu} from
{HIV-1}: a versatile adaptable protein",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "14",
pages = "2416--2424",
day = "15",
month = nov,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20986",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:15 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Apr 2008",
}
@Article{Condic-Jurkic:2008:MAB,
author = "Karmen {\v{C}}ondi{\'c}-Jurki{\'c} and V. Tamara
Perchyonok and Hendrik Zipse and David M. Smith",
title = "On the modeling of arginine-bound carboxylates: a case
study with {Pyruvate Formate-Lyase}",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "14",
pages = "2425--2433",
day = "15",
month = nov,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20984",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:15 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 Apr 2008",
}
@Article{Camiletti:2008:GBS,
author = "G. G. Camiletti and S. F. Machado and F. E. Jorge",
title = "{Gaussian} basis set of double zeta quality for atoms
{K} through {Kr}: {Application} in {DFT} calculations
of molecular properties",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "14",
pages = "2434--2444",
day = "15",
month = nov,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20996",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:15 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "8 Jul 2008",
}
@Article{Cruz-Monteagudo:2008:DBM,
author = "Maykel Cruz-Monteagudo and Fernanda Borges and M.
Nat{\'a}lia D. S. Cordeiro",
title = "Desirability-based multiobjective optimization for
global {QSAR} studies: {Application} to the design of
novel {NSAIDs} with improved analgesic,
antiinflammatory, and ulcerogenic profiles",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "14",
pages = "2445--2459",
day = "15",
month = nov,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20994",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:15 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 May 2008",
}
@Article{Herrmann:2008:QMV,
author = "Carmen Herrmann and Johannes Neugebauer and Markus
Reiher",
title = "{QM\slash MM} vibrational mode tracking",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "14",
pages = "2460--2470",
day = "15",
month = nov,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20988",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:15 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 May 2008",
}
@Article{Morita:2008:PCSb,
author = "Masato Morita and Satoshi Yabushita",
title = "Photoionization cross sections of {H} and {H$_2$} with
complex {Gaussian}-type basis functions optimized for
the frequency-dependent polarizabilities",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "14",
pages = "2471--2478",
day = "15",
month = nov,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20992",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:15 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 May 2008",
}
@Article{Lee:2008:RES,
author = "Jinwoo Lee and Keehyoung Joo and Seung-Yeon Kim and
Jooyoung Lee",
title = "Re-examination of structure optimization of
off-lattice protein {AB} models by conformational space
annealing",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "14",
pages = "2479--2484",
day = "15",
month = nov,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20995",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:15 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 May 2008",
}
@Article{Holt:2008:EIQ,
author = "Asbj{\o}rn Holt and Gunnar Karlstr{\"o}m",
title = "Erratum: Inclusion of the quadrupole moment when
describing polarization. {The} effect of the
dipole-quadrupole polarizability",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "14",
pages = "2485--2486",
day = "15",
month = nov,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21044",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:15 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
note = "See \cite{Holt:2008:IQM}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 May 2008",
}
@Article{Lai:2008:TCH,
author = "Chin-Hung Lai and Ming-Der Su",
title = "Theoretical characterizations of {HAsXH (X = N, P, As,
Sb, and Bi)} isomers in the singlet and triplet
states",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "15",
pages = "2487--2499",
day = "30",
month = nov,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20970",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:15 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 May 2008",
}
@Article{Castillo-Garit:2008:BBC,
author = "Juan A. Castillo-Garit and Yovani Marrero-Ponce and
Francisco Torrens and Ram{\'o}n Garc{\'\i}a-Domenech
and Vicente Romero-Zaldivar",
title = "Bond-based {3D}-chiral linear indices: {Theory} and
{QSAR} applications to central chirality codification",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "15",
pages = "2500--2512",
day = "30",
month = nov,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20964",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:15 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 May 2008",
}
@Article{Liu:2008:SOI,
author = "Yajun Liu and Hongyan Xiao and Mengtao Sun and Weihai
Fang",
title = "Spin-orbit ab initio investigation of the
photodissociation of dibromomethane in the gas and
solution phases",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "15",
pages = "2513--2519",
day = "30",
month = nov,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21008",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:15 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 May 2008",
}
@Article{Shi:2008:IME,
author = "Wei Shi and Edward J. Maginn",
title = "Improvement in molecule exchange efficiency in {Gibbs}
ensemble {Monte Carlo}: {Development} and
implementation of the continuous fractional component
move",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "15",
pages = "2520--2530",
day = "30",
month = nov,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20977",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:15 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 May 2008",
}
@Article{Ode:2008:FFP,
author = "Hirotaka Ode and Yuri Matsuo and Saburo Neya and Tyuji
Hoshino",
title = "Force field parameters for rotation around $\chi$
torsion axis in nucleic acids",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "15",
pages = "2531--2542",
day = "30",
month = nov,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21006",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:15 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 May 2008",
}
@Article{Guvench:2008:AEF,
author = "Olgun Guvench and Shannon N. Greene and Ganesh Kamath
and John W. Brady and Richard M. Venable and Richard W.
Pastor and Alexander D. {Mackerell Jr.}",
title = "Additive empirical force field for hexopyranose
monosaccharides",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "15",
pages = "2543--2564",
day = "30",
month = nov,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21004",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:15 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 May 2008",
}
@Article{Bras:2008:MSF,
author = "Nat{\'e}rcia F. Br{\'a}s and Sara A. Moura-Tamames and
Pedro A. Fernandes and Maria J. Ramos",
title = "Mechanistic studies on the formation of
glycosidase-substrate and glycosidase-inhibitor
covalent intermediates",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "15",
pages = "2565--2574",
day = "30",
month = nov,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21013",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:15 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 May 2008",
}
@Article{Kieseritzky:2008:IPC,
author = "Gernot Kieseritzky and E. W. Knapp",
title = "Improved {$pK_a$} prediction: {Combining} empirical
and semimicroscopic methods",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "15",
pages = "2575--2581",
day = "30",
month = nov,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20999",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:15 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 May 2008",
}
@Article{Poulain:2008:IPD,
author = "P. Poulain and A. Saladin and B. Hartmann and C.
Pr{\'e}vost",
title = "Insights on protein-{DNA} recognition by coarse grain
modelling",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "15",
pages = "2582--2592",
day = "30",
month = nov,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21014",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:15 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 May 2008",
}
@Article{Grazioso:2008:ANA,
author = "Giovanni Grazioso and Andrea Cavalli and Marco {De
Amici} and Maurizio Recanatini and Carlo {De Micheli}",
title = "Alpha7 nicotinic acetylcholine receptor agonists:
{Prediction} of their binding affinity through a
molecular mechanics {Poisson--Boltzmann} surface area
approach",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "15",
pages = "2593--2602",
day = "30",
month = nov,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21019",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:15 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 May 2008",
}
@Article{Schluttig:2008:CMD,
author = "Jakob Schluttig and Michael Bachmann and Wolfhard
Janke",
title = "Comparative molecular dynamics and {Monte Carlo} study
of statistical properties for coarse-grained
heteropolymers",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "15",
pages = "2603--2612",
day = "30",
month = nov,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21003",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:15 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 May 2008",
}
@Article{Vilar:2008:QMA,
author = "Santiago Vilar and Humberto Gonz{\'a}lez-D{\'\i}az and
Lourdes Santana and Eugenio Uriarte",
title = "{QSAR} model for alignment-free prediction of human
breast cancer biomarkers based on electrostatic
potentials of protein pseudofolding {HP}-lattice
networks",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "16",
pages = "2613--2622",
month = dec,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21016",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:15 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 May 2008",
}
@Article{Cui:2008:SSE,
author = "Yan-Hong Cui and Wei Quan Tian and Ji-Kang Feng and
De-Li Chen",
title = "Structures, stabilities, electronic, and optical
properties of {C$_{64}$} fullerene isomers, anions {(C
and C$_{64}^{4-}$)}, metallofullerene
{Sc$_2$@C$_{64}$}, and {Sc$_2$C$_2$@C$_{64}$}",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "16",
pages = "2623--2630",
month = dec,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21021",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:15 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 May 2008",
}
@Article{Sun:2008:SSH,
author = "Lili Sun and Shuwei Tang and Yingfei Chang and
Zhanliang Wang and Rongshun Wang",
title = "Searching for stable {hept-C$_{62}$X$_2$ (X = F, Cl,
and Br)}: {Structures} and stabilities of
heptagon-containing {C$_{62}$} halogenated
derivatives",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "16",
pages = "2631--2635",
month = dec,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21017",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:15 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 May 2008",
}
@Article{Li:2008:QSM,
author = "Jiazhong Li and Beilei Lei and Huanxiang Liu and
Shuyan Li and Xiaojun Yao and Mancang Liu and Paola
Gramatica",
title = "{QSAR} study of malonyl-{CoA} decarboxylase inhibitors
using {GA-MLR} and a new strategy of consensus
modeling",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "16",
pages = "2636--2647",
month = dec,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21002",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:15 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 May 2008",
}
@Article{Liang:2008:PDD,
author = "Guoming Liang and Xiaoguang Bao and Jiande Gu",
title = "The possibility of the decomposition of 2'-deoxyribose
moiety of thymidine induced by the low energy electron
attachment",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "16",
pages = "2648--2655",
month = dec,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21009",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:15 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 May 2008",
}
@Article{Ozawa:2008:CHB,
author = "Tomonaga Ozawa and Kosuke Okazaki",
title = "{CH\slash $\pi$} hydrogen bonds determine the
selectivity of the {Src} homology 2 domain to tyrosine
phosphotyrosyl peptides: an ab initio fragment
molecular orbital study",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "16",
pages = "2656--2666",
month = dec,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20998",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:15 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 May 2008",
}
@Article{Chiba:2008:PCM,
author = "Mahito Chiba and Dmitri G. Fedorov and Kazuo Kitaura",
title = "Polarizable continuum model with the fragment
molecular orbital-based time-dependent density
functional theory",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "16",
pages = "2667--2676",
month = dec,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21000",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:15 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 May 2008",
}
@Article{Kisowska:2008:SCB,
author = "Karolina Kisowska and Slawomir Berski and Zdzislaw
Latajka",
title = "The structure and chemical bonding in the {N$_2$CuX}
and {N$_2$\dottedbond{}XCu (X = F, Cl, Br)} systems
studied by means of the molecular orbital and {Quantum
Chemical Topology} methods",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "16",
pages = "2677--2692",
month = dec,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21010",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:15 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 May 2008",
}
@Article{Andrushchenko:2008:CDE,
author = "Valery Andrushchenko and Petr Bou{\v{r}}",
title = "Circular dichroism enhancement in large {DNA}
aggregates simulated by a generalized oscillator
model",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "16",
pages = "2693--2703",
month = dec,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21015",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:15 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 May 2008",
}
@Article{Suarez:2008:POC,
author = "Mar{\'\i}a Su{\'a}rez and Pablo Tortosa and Javier
Carrera and Alfonso Jaramillo",
title = "{Pareto} optimization in computational protein design
with multiple objectives",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "16",
pages = "2704--2711",
month = dec,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20981",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:15 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 May 2008",
}
@Article{Pinsky:2008:AMC,
author = "Mark Pinsky and Chaim Dryzun and David Casanova and
Pere Alemany and David Avnir",
title = "Analytical methods for calculating {Continuous
Symmetry Measures} and the {Chirality Measure}",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "16",
pages = "2712--2721",
month = dec,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20990",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:15 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 May 2008",
}
@Article{Flocke:2008:EEI,
author = "N. Flocke and V. Lotrich",
title = "Efficient electronic integrals and their generalized
derivatives for object oriented implementations of
electronic structure calculations",
journal = j-J-COMPUT-CHEM,
volume = "29",
number = "16",
pages = "2722--2736",
month = dec,
year = "2008",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21018",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:15 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 May 2008",
}
@Article{Frenking:2009:EN,
author = "Gernot Frenking and Charles L. {Brooks III} and
Shigeyoshi Sakiki",
title = "{Editors}' note",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "1",
pages = "1--1",
day = "15",
month = jan,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21184",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:16 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Nov 2008",
}
@Article{Barone:2009:HMD,
author = "Vincenzo Barone and Mirco Zerbetto and Antonino
Polimeno",
title = "Hydrodynamic modeling of diffusion tensor properties
of flexible molecules",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "1",
pages = "2--13",
day = "15",
month = jan,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21007",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:16 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 May 2008",
}
@Article{Yuzlenko:2009:MMA,
author = "Olga Yuzlenko and Katarzyna Kie{\'c}-Kononowicz",
title = "Molecular modeling of {A$_1$} and {A$_{2A}$} adenosine
receptors: {Comparison} of rhodopsin- and
$\beta_2$-adrenergic-based homology models through the
docking studies",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "1",
pages = "14--32",
day = "15",
month = jan,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21001",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:16 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 May 2008",
}
@Article{Niu:2009:HPC,
author = "Bing Niu and Lin Lu and Liang Liu and Tian Hong Gu and
Kai-Yan Feng and Wen-Cong Lu and Yu-Dong Cai",
title = "{HIV-1} protease cleavage site prediction based on
amino acid property",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "1",
pages = "33--39",
day = "15",
month = jan,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21024",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:16 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 May 2008",
}
@Article{Komeiji:2009:FMO,
author = "Yuto Komeiji and Takeshi Ishikawa and Yuji Mochizuki
and Hiroshi Yamataka and Tatsuya Nakano",
title = "{Fragment Molecular Orbital method-based Molecular
Dynamics (FMO--MD)} as a simulator for chemical
reactions in explicit solvation",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "1",
pages = "40--50",
day = "15",
month = jan,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21025",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:16 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 May 2008",
}
@Article{Wong:2009:NIS,
author = "Bryan M. Wong",
title = "Noncovalent interactions in supramolecular complexes:
a study on corannulene and the double concave
buckycatcher",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "1",
pages = "51--56",
day = "15",
month = jan,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21022",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:16 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 May 2008",
}
@Article{Addicoat:2009:KCS,
author = "Matthew A. Addicoat and Gregory F. Metha",
title = "{Kick}: Constraining a stochastic search procedure
with molecular fragments",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "1",
pages = "57--64",
day = "15",
month = jan,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21026",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:16 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 May 2008",
}
@Article{Bucinsky:2009:REG,
author = "Luk{\'a}{\v{s}} Bu{\v{c}}insk{\'y} and Stanislav
Biskupi{\v{c}} and Michal Il{\v{c}}in and Vladim{\'\i}r
Luke{\v{s}} and Viliam Laurinc",
title = "On relativistic effects in ground state potential
curves of {Zn$_2$}, {Cd$_2$}, and {Hg$_2$} dimers. {A
CCSD(T)} study",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "1",
pages = "65--74",
day = "15",
month = jan,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21030",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:16 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 May 2008",
}
@Article{Escudero:2009:IBA,
author = "Daniel Escudero and Antonio Frontera and David
Qui{\~n}onero and Pere M. Dey{\`a}",
title = "Interplay between anion-$\pi$ and hydrogen bonding
interactions",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "1",
pages = "75--82",
day = "15",
month = jan,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21031",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:16 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 May 2008",
}
@Article{Helal:2009:IMS,
author = "Wissam Helal and Stefano Evangelisti and Thierry
Leininger and Daniel Maynau",
title = "Ab-initio multireference study of an organic
mixed-valence {Spiro} molecular system",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "1",
pages = "83--92",
day = "15",
month = jan,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.20982",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:16 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 May 2008",
}
@Article{Chen:2009:ACP,
author = "Weiyang Chen and Bo Liao and Wen Zhu and Hao Liu and
Qingguang Zeng",
title = "An ant colony pairwise alignment based on the dot
plots",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "1",
pages = "93--97",
day = "15",
month = jan,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21039",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:16 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Jun 2008",
}
@Article{Pendas:2009:SRR,
author = "A. Mart{\'\i}n Pend{\'a}s and M. A. Blanco and E.
Francisco",
title = "Steric repulsions, rotation barriers, and
stereoelectronic effects: a real space perspective",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "1",
pages = "98--109",
day = "15",
month = jan,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21034",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:16 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Jun 2008",
}
@Article{Kikugawa:2009:AMS,
author = "Gota Kikugawa and Rossen Apostolov and Narutoshi
Kamiya and Makoto Taiji and Ryutaro Himeno and Haruki
Nakamura and Yasushige Yonezawa",
title = "Application of {MDGRAPE-3}, a special purpose board
for molecular dynamics simulations, to periodic
biomolecular systems",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "1",
pages = "110--118",
day = "15",
month = jan,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21035",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:16 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Jun 2008",
}
@Article{Zyubin:2009:QCM,
author = "A. S. Zyubin and A. M. Mebel and M. Hayashi and H. C.
Chang and S. H. Lin",
title = "Quantum chemical modeling of photoadsorption
properties of the nitrogen-vacancy point defect in
diamond",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "1",
pages = "119--131",
day = "15",
month = jan,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21042",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:16 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 Jun 2008",
}
@Article{Altman:2009:ASM,
author = "Michael D. Altman and Jaydeep P. Bardhan and Jacob K.
White and Bruce Tidor",
title = "Accurate solution of multi-region continuum
biomolecule electrostatic problems using the linearized
{Poisson--Boltzmann} equation with curved boundary
elements",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "1",
pages = "132--153",
day = "15",
month = jan,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21027",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:16 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Jun 2008",
}
@Article{Otte:2009:FFP,
author = "Nikolaj Otte and Marco Bocola and Walter Thiel",
title = "Force-field parameters for the simulation of
tetrahedral intermediates of serine hydrolases",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "1",
pages = "154--162",
day = "15",
month = jan,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21037",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:16 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Jun 2008",
}
@Article{Chen:2009:PIM,
author = "Ke Chen and Yingfu Jiang and Li Du and Lukasz Kurgan",
title = "Prediction of integral membrane protein type by
collocated hydrophobic amino acid pairs",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "1",
pages = "163--172",
day = "15",
month = jan,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21053",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:16 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Jun 2008",
}
@Article{Ramirez-Anguita:2009:FPDa,
author = "Juan M. Ram{\'\i}rez-Anguita and {\`A}ngels
Gonz{\'a}lez-Lafont and Jos{\'e} M. Lluch",
title = "Formation pathways of {DMSO} from {DMS-OH} in the
presence of {O$_2$} and {NO$_x$}: a theoretical study",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "2",
pages = "173--182",
day = "30",
month = jan,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21049",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:17 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Jun 2008",
}
@Article{Huang:2009:DCE,
author = "Wen Lai Huang and Qingshan Zhu",
title = "{DFT} calculations on the electronic structures of
{BiOX (X = F, Cl, Br, I)} photocatalysts with and
without semicore {Bi} $5 d$ states",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "2",
pages = "183--190",
day = "30",
month = jan,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21055",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:17 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Jun 2008",
}
@Article{Sakharov:2009:FFI,
author = "Dmitri V. Sakharov and Carmay Lim",
title = "Force fields including charge transfer and local
polarization effects: {Application} to proteins
containing multi\slash heavy metal ions",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "2",
pages = "191--202",
day = "30",
month = jan,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21048",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:17 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Jun 2008",
}
@Article{Galstyan:2009:ARP,
author = "Artur Galstyan and Ernst-Walter Knapp",
title = "Accurate redox potentials of mononuclear iron,
manganese, and nickel model complexes*",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "2",
pages = "203--211",
day = "30",
month = jan,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21029",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:17 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 Jun 2008",
}
@Article{Oostenbrink:2009:EFE,
author = "Chris Oostenbrink",
title = "Efficient free energy calculations on small molecule
host-guest systems --- a combined linear interaction
energy\slash one-step perturbation approach",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "2",
pages = "212--221",
day = "30",
month = jan,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21116",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:17 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 Sep 2008",
}
@Article{Zheng:2009:STC,
author = "Anmin Zheng and Shang-Bin Liu and Feng Deng",
title = "{$^{13}$C} shielding tensors of crystalline amino
acids and peptides: {Theoretical} predictions based on
periodic structure models",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "2",
pages = "222--235",
day = "30",
month = jan,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21118",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:17 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 Sep 2008",
}
@Article{Zhang:2009:TSR,
author = "Hui Zhang and Gui-Ling Zhang and Jing-Yan Liu and Miao
Sun and Bo Liu and Ze-Sheng Li",
title = "Theoretical study on the reaction of {SiH(CH$_3$)$_3$}
with {SiH$_3$} radical",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "2",
pages = "236--242",
day = "30",
month = jan,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21047",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:17 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Jun 2008",
}
@Article{Aleksandrov:2009:MMM,
author = "Alexey Aleksandrov and Thomas Simonson",
title = "Molecular mechanics models for tetracycline analogs",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "2",
pages = "243--255",
day = "30",
month = jan,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21040",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:17 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "9 Jul 2008",
}
@Article{Zhu:2009:NME,
author = "Xiaolei Zhu and Luhua Lai",
title = "A novel method for enzyme design",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "2",
pages = "256--267",
day = "30",
month = jan,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21050",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:17 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "9 Jul 2008",
}
@Article{Luttmann:2009:AMD,
author = "Edgar Luttmann and Daniel L. Ensign and Vishal
Vaidyanathan and Mike Houston and Noam Rimon and Jeppe
{\O}land and Guha Jayachandran and Mark Friedrichs and
Vijay S. Pande",
title = "Accelerating molecular dynamic simulation on the
{Cell} processor and {Playstation 3}",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "2",
pages = "268--274",
day = "30",
month = jan,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21054",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:17 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "9 Jul 2008",
}
@Article{Poater:2009:MSP,
author = "Albert Poater and Ana Gallegos Saliner and Ramon
Carb{\'o}-Dorca and Jordi Poater and Miquel Sol{\`a}
and Luigi Cavallo and Andrew P. Worth",
title = "Modeling the structure-property relationships of
nanoneedles: a journey toward nanomedicine",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "2",
pages = "275--284",
day = "30",
month = jan,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21041",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:17 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "9 Jul 2008",
}
@Article{Deng:2009:NHC,
author = "Chao Deng and Xiao-Peng Wu and Xiao-Ming Sun and Yi
Ren and Ying-Hong Sheng",
title = "Neutral hydrolyses of carbon disulfide: an ab initio
study of water catalysis",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "2",
pages = "285--294",
day = "30",
month = jan,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21058",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:17 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "8 Jul 2008",
}
@Article{Du:2009:FBQ,
author = "Qi-Shi Du and Ri-Bo Huang and Yu-Tuo Wei and Zong-Wen
Pang and Li-Qin Du and Kuo-Chen Chou",
title = "Fragment-based quantitative structure--activity
relationship {(FB-QSAR)} for fragment-based drug
design",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "2",
pages = "295--304",
day = "30",
month = jan,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21056",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:17 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "8 Jul 2008",
}
@Article{Ju:2009:GDT,
author = "Li-Ping Ju and Ke-Li Han and John Z. H. Zhang",
title = "Global dynamics and transition state theories:
{Comparative} study of reaction rate constants for
gas-phase chemical reactions",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "2",
pages = "305--316",
day = "30",
month = jan,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21032",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:17 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "9 Jul 2008",
}
@Article{Baker:2009:QCP,
author = "Jon Baker and Krzysztof Wolinski and Massimo Malagoli
and Don Kinghorn and Pawel Wolinski and G{\'a}bor
Magyarfalvi and Svein Saebo and Tomasz Janowski and
Peter Pulay",
title = "Quantum chemistry in parallel with {PQS}",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "2",
pages = "317--335",
day = "30",
month = jan,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21052",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:17 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "9 Jul 2008",
}
@Article{Lee:2009:CIF,
author = "Edmond P. F. Lee and Daniel K. W. Mok and Foo-Tim Chau
and John M. Dyke",
title = "A combined ab initio and {Franck--Condon} factor
simulation study on the photodetachment spectrum of
{ScO$_2^-$}",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "3",
pages = "337--345",
month = feb,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21059",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:17 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Jul 2008",
}
@Article{Busa:2009:ETM,
author = "J{\'a}n Bu{\v{s}}a and Shura Hayryan and Chin-Kun Hu
and Jaroslav Sk{\v{r}}iv{\'a}nek and Ming-Chya Wu",
title = "Enveloping triangulation method for detecting internal
cavities in proteins and algorithm for computing their
surface areas and volumes",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "3",
pages = "346--357",
month = feb,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21060",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:17 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Jul 2008",
}
@Article{Ren:2009:DEE,
author = "Yi Ren and Hiroshi Yamataka",
title = "Does $\alpha$-effect exist in {E2} reactions? {A
G2(+)} investigation",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "3",
pages = "358--365",
month = feb,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21061",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:17 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "8 Jul 2008",
}
@Article{Cacelli:2009:FFM,
author = "Ivo Cacelli and Carlo Federico Lami and Giacomo
Prampolini",
title = "Force-field modeling through quantum mechanical
calculations: {Molecular} dynamics simulations of a
nematogenic molecule in its condensed phases",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "3",
pages = "366--378",
month = feb,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21062",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:17 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Jul 2008",
}
@Article{Varandas:2009:MPP,
author = "A. J. C. Varandas",
title = "{M{\o}ller--Plesset} perturbation energies and
distances for {HeC$_{20}$} extrapolated to the complete
basis set limit",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "3",
pages = "379--388",
month = feb,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21063",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:17 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Jul 2008",
}
@Article{Lamsabhi:2009:MDP,
author = "Al Mokhtar Lamsabhi and Otilia M{\'o} and Soledad
Guti{\'e}rrez-Oliva and Patricia P{\'e}rez and
Alejandro Toro-Labb{\'e} and Manuel Y{\'a}{\~n}ez",
title = "The mechanism of double proton transfer in dimers of
uracil and 2-thiouracil --- the reaction force
perspective",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "3",
pages = "389--398",
month = feb,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21064",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:17 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Aug 2008",
}
@Article{Song:2009:EAE,
author = "Lingchun Song and Jinshuai Song and Yirong Mo and Wei
Wu",
title = "An efficient algorithm for energy gradients and
orbital optimization in valence bond theory",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "3",
pages = "399--406",
month = feb,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21065",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:17 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
note = "See comment \cite{vanLenthe:2012:LEE} and reply
\cite{Wu:2012:LER}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Jul 2008",
}
@Article{Cheng:2009:SSC,
author = "Wan-Chun Cheng and Soonmin Jang and Chen-Chang Wu and
Ren-Jie Lin and Hsiu-Feng Lu and Feng-Yin Li",
title = "Site specificity of the $^{\alpha}${C\bond H} bond
dissociation energy for a naturally occurring
$\beta$-hairpin peptide --- an ab initio study",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "3",
pages = "407--414",
month = feb,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21066",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:17 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Jul 2008",
}
@Article{Mediavilla:2009:MHP,
author = "C. Mediavilla and J. Tortajada and V. G. Baonza",
title = "Modeling high pressure reactivity in unsaturated
systems: {Application} to dimethylacetylene",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "3",
pages = "415--422",
month = feb,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21068",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:17 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "15 Jul 2008",
}
@Article{Miao:2009:MDO,
author = "Yinglong Miao and Peter J. Ortoleva",
title = "Molecular dynamics\slash order parameter extrapolation
for bionanosystem simulations",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "3",
pages = "423--437",
month = feb,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21071",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:17 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Jul 2008",
}
@Article{Xue:2009:SOS,
author = "Li-Qin Xue and Xian-Yong Pang and Gui-Chang Wang",
title = "Selective oxidation of styrene on an oxygen-adsorbed
{Au(111)}: a density functional theory study",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "3",
pages = "438--446",
month = feb,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21072",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:17 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Aug 2008",
}
@Article{Goette:2009:ACF,
author = "Maik Goette and Helmut Grubm{\"u}ller",
title = "Accuracy and convergence of free energy differences
calculated from nonequilibrium switching processes",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "3",
pages = "447--456",
month = feb,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21073",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:17 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Aug 2008",
}
@Article{Petridis:2009:MMF,
author = "Loukas Petridis and Jeremy C. Smith",
title = "A molecular mechanics force field for lignin",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "3",
pages = "457--467",
month = feb,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21075",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:17 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Aug 2008",
}
@Article{Camacho:2009:ISM,
author = "Cristopher Camacho and Henryk A. Witek and Shigeyoshi
Yamamoto",
title = "Intruder states in multireference perturbation theory:
the ground state of manganese dimer",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "3",
pages = "468--478",
month = feb,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21074",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:17 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Aug 2008",
}
@Article{Frickenhaus:2009:EES,
author = "Stephan Frickenhaus and Srinivasaraghavan Kannan and
Martin Zacharias",
title = "Efficient evaluation of sampling quality of molecular
dynamics simulations by clustering of dihedral torsion
angles and {Sammon} mapping",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "3",
pages = "479--492",
month = feb,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21076",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:17 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Aug 2008",
}
@Article{Zhang:2009:TUV,
author = "Hao Zhang and Yun-Hong Zhang and Feng Wang",
title = "Theoretical understanding on the v$_1$ -{SO} band
perturbed by the formation of magnesium sulfate ion
pairs",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "3",
pages = "493--503",
month = feb,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21077",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:17 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 Jul 2008",
}
@Article{Wang:2009:SDE,
author = "Rong Wang and Jian-Sheng Wang and Gui-Rong Liu and
Jongyoon Han and Yu-Zong Chen",
title = "Simulation of {DNA} electrophoresis in systems of
large number of solvent particles by coarse-grained
hybrid molecular dynamics approach",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "4",
pages = "505--513",
month = mar,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21081",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:17 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Sep 2008",
}
@Article{Geerke:2009:DCF,
author = "Daan P. Geerke and Sandra Luber and Koni H. Marti and
Wilfred F. {Van Gunsteren}",
title = "On the direct calculation of the free energy of
quantization for molecular systems in the condensed
phase",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "4",
pages = "514--523",
month = mar,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21070",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:17 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Aug 2008",
}
@Article{Zou:2009:CIC,
author = "Wenli Zou and Wenjian Liu",
title = "Comprehensive ab initio calculation and simulation on
the low-lying electronic states of {TlX (X = F, Cl, Br,
I, and At)}",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "4",
pages = "524--539",
month = mar,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21080",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:17 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 Aug 2008",
}
@Article{Kover:2009:CNT,
author = "Katalin E. K{\"o}v{\'e}r and Tam{\'a}s Beke and
Andr{\'a}s Lipt{\'a}k and Andr{\'a}s Perczel",
title = "Combined {NMR} three-bond scalar coupling measurements
and {QM} calculations to calculate {OH}-rotamer
equilibrium of polyalcohols",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "4",
pages = "540--550",
month = mar,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21084",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:17 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 Aug 2008",
}
@Article{Cuesta:2009:URC,
author = "Inmaculada Gar{\'\i}ca Cuesta and Alfredo S{\'a}nchez
{De Mer{\'a}s} and Stefano Pelloni and Paolo
Lazzeretti",
title = "Understanding the ring current effects on magnetic
shielding of hydrogen and carbon nuclei in naphthalene
and anthracene",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "4",
pages = "551--564",
month = mar,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21083",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:17 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 Aug 2008",
}
@Article{Yang:2009:TSR,
author = "Lei Yang and Jing-Yao Liu and Su-Qin Wan and Ze-Sheng
Li",
title = "Theoretical studies of the reactions of
{CF$_3$CHCLOCHF$_2$\slash CF$_3$CHFOCHF$_2$} with {OH}
radical and {Cl} atom and their product radicals with
{OH}",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "4",
pages = "565--580",
month = mar,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21079",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:17 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "8 Sep 2008",
}
@Article{Simpson:2009:MSA,
author = "Darren J. Simpson and Thomas Bredow and Andrea R.
Gerson",
title = "{MSINDO} study of acid promoted dissolution of planar
{MgO} and {NiO} surfaces",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "4",
pages = "581--588",
month = mar,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21082",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:17 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 Aug 2008",
}
@Article{Yu:2009:CSR,
author = "Wenbo Yu and Lei Liang and Zijing Lin and Sanliang
Ling and Maciej Haranczyk and Maciej Gutowski",
title = "Comparison of some representative density functional
theory and wave function theory methods for the studies
of amino acids",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "4",
pages = "589--600",
month = mar,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21091",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:17 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 Aug 2008",
}
@Article{Butler:2009:TAR,
author = "Keith T. Butler and F. Javier Luque and Xavier
Barril",
title = "Toward accurate relative energy predictions of the
bioactive conformation of drugs",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "4",
pages = "601--610",
month = mar,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21087",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:17 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 Aug 2008",
}
@Article{Wang:2009:DLD,
author = "Li Wang and Jing-yao Liu and Hong Gao and Su-qin Wan
and Ze-sheng Li",
title = "Dual-level direct dynamics studies for the reactions
of {OH} radical with bromine-substituted ethanes",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "4",
pages = "611--620",
month = mar,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21093",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:17 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "8 Sep 2008",
}
@Article{Clarke:2009:IAP,
author = "Oliver J. Clarke and Martin J. Parker",
title = "Identification of amyloidogenic peptide sequences
using a coarse-grained physicochemical model",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "4",
pages = "621--630",
month = mar,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21085",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:17 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 Aug 2008",
}
@Article{Huang:2009:CSP,
author = "Zunnan Huang and Chung F. Wong",
title = "Conformational selection of protein kinase {A}
revealed by flexible-ligand flexible-protein docking",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "4",
pages = "631--644",
month = mar,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21090",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:17 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 Aug 2008",
}
@Article{Cao:2009:RDP,
author = "Zanxia Cao and Zhixiong Lin and Jun Wang and Haiyan
Liu",
title = "Refining the description of peptide backbone
conformations improves protein simulations using the
{GROMOS 53A6} force field",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "4",
pages = "645--660",
month = mar,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21092",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:17 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "8 Sep 2008",
}
@Article{Ganesh:2009:MSC,
author = "V. Ganesh",
title = "{MeTA} studio: a cross platform, programmable {IDE}
for computational chemist",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "4",
pages = "661--672",
month = mar,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21088",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:17 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 Aug 2008",
}
@Article{Vitalis:2009:ANC,
author = "Andreas Vitalis and Rohit V. Pappu",
title = "{ABSINTH}: a new continuum solvation model for
simulations of polypeptides in aqueous solutions",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "5",
pages = "673--699",
day = "15",
month = apr,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21005",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:17 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 May 2008",
}
@Article{Yang:2009:SMN,
author = "Pei-Kun Yang and Carmay Lim",
title = "Strategies to model the near-solute solvent molecular
density\slash polarization",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "5",
pages = "700--709",
day = "15",
month = apr,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21089",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:17 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 Aug 2008",
}
@Article{Carvalho:2009:RVA,
author = "Alexandra T. P. Carvalho and Pedro A. Fernandes and
Marcel Swart and Joost N. P. {Van Stralen} and F.
Matthias Bickelhaupt and Maria J. Ramos",
title = "Role of the variable active site residues in the
function of thioredoxin family oxidoreductases",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "5",
pages = "710--724",
day = "15",
month = apr,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21086",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:17 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "8 Sep 2008",
}
@Article{Lu:2009:ICH,
author = "Yun-Xiang Lu and Jian-Wei Zou and Ji-Cai Fan and
Wen-Na Zhao and Yong-Jun Jiang and Qing-Sen Yu",
title = "Ab initio calculations on halogen-bonded complexes and
comparison with density functional methods",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "5",
pages = "725--732",
day = "15",
month = apr,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21094",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:17 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Aug 2008",
}
@Article{Tan:2009:AER,
author = "Jeffrey S. Tan and Stephan X. M. Boerrigter and
Raymond P. Scaringe and Kenneth R. Morris",
title = "Application of error-ranked singular value
decomposition for the determination of
potential-derived atomic-centered point charges",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "5",
pages = "733--742",
day = "15",
month = apr,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21101",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:17 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Aug 2008",
}
@Article{Crosby:2009:IDN,
author = "Lonnie D. Crosby and Shawn M. Kathmann and Theresa L.
Windus",
title = "Implementation of dynamical nucleation theory with
quantum potentials",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "5",
pages = "743--749",
day = "15",
month = apr,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21098",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:17 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "18 Aug 2008",
}
@Article{Soderhjelm:2009:CDC,
author = "P{\"a}r S{\"o}derhjelm and Ulf Ryde",
title = "Conformational dependence of charges in protein
simulations",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "5",
pages = "750--760",
day = "15",
month = apr,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21097",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:17 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Sep 2008",
}
@Article{Hahnke:2009:PPA,
author = "Volker H{\"a}hnke and Bettina Hofmann and Tomislav
Grgat and Ewgenij Proschak and Dieter Steinhilber and
Gisbert Schneider",
title = "{PhAST}: {Pharmacophore} alignment search tool",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "5",
pages = "761--771",
day = "15",
month = apr,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21095",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:17 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Aug 2008",
}
@Article{Jiang:2009:PPF,
author = "Yingfu Jiang and Paul Iglinski and Lukasz Kurgan",
title = "Prediction of protein folding rates from primary
sequences using hybrid sequence representation",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "5",
pages = "772--783",
day = "15",
month = apr,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21096",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:17 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Aug 2008",
}
@Article{Anisimov:2009:QQD,
author = "Victor M. Anisimov and Vladislav L. Bugaenko",
title = "{QM\slash QM} docking method based on the variational
finite localized molecular orbital approximation",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "5",
pages = "784--798",
day = "15",
month = apr,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21100",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:17 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Aug 2008",
}
@Article{Eckert:2009:PAA,
author = "Frank Eckert and Ivo Leito and Ivari Kaljurand and
Agnes K{\"u}tt and Andreas Klamt and Michael
Diedenhofen",
title = "Prediction of acidity in acetonitrile solution with
{COSMO-RS}",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "5",
pages = "799--810",
day = "15",
month = apr,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21103",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:17 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Aug 2008",
}
@Article{Mazur:2009:ADT,
author = "Grzegorz Mazur and Rados{\l}aw W{\l}odarczyk",
title = "Application of the dressed time-dependent density
functional theory for the excited states of linear
polyenes",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "5",
pages = "811--817",
day = "15",
month = apr,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21102",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:17 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Aug 2008",
}
@Article{Storchi:2009:IUD,
author = "Loriano Storchi and Giuseppe Vitillaro and Francesco
Tarantelli",
title = "Implementation and use of a direct, partially
integral-driven non-{Dyson} propagator method for
molecular ionization",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "5",
pages = "818--825",
day = "15",
month = apr,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21104",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:17 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Aug 2008",
}
@Article{Umeda:2009:PFM,
author = "Hiroaki Umeda and Yuichi Inadomi and Hiroaki Honda and
Umpei Nagashima",
title = "Parallel {Fock} matrix construction program for
molecular orbital calculation --- specific computer
with a hierarchical network",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "5",
pages = "826--831",
day = "15",
month = apr,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21108",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:17 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Aug 2008",
}
@Article{Chiodo:2009:OES,
author = "Sandro G. Chiodo and Nino Russo",
title = "One-electron spin-orbit contribution by effective
nuclear charges",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "5",
pages = "832--839",
day = "15",
month = apr,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21113",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:17 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "8 Sep 2008",
}
@Article{Zhu:2009:SPH,
author = "Hua Zhu and Daiqian Xie",
title = "{N$_2$O} in small para-hydrogen clusters: {Structures}
and energetics",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "6",
pages = "841--846",
day = "30",
month = apr,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21207",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:18 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "22 Jan 2009",
}
@Article{Yang:2009:TSG,
author = "Hua-Qing Yang and Song Qin and Song Qin and Chang-Wei
Hu",
title = "Theoretical study on the gas-phase reaction mechanism
between nickel monoxide and methane for syngas
production",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "6",
pages = "847--863",
day = "30",
month = apr,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21205",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:18 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "22 Jan 2009",
}
@Article{Friedrichs:2009:AMD,
author = "Mark S. Friedrichs and Peter Eastman and Vishal
Vaidyanathan and Mike Houston and Scott Legrand and
Adam L. Beberg and Daniel L. Ensign and Christopher M.
Bruns and Vijay S. Pande",
title = "Accelerating molecular dynamic simulation on graphics
processing units",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "6",
pages = "864--872",
day = "30",
month = apr,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21209",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:18 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "3 Feb 2009",
}
@Article{Yoon:2009:MMM,
author = "Gwonchan Yoon and Hyeong-Jin Park and Sungsoo Na and
Kilho Eom",
title = "Mesoscopic model for mechanical characterization of
biological protein materials",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "6",
pages = "873--880",
day = "30",
month = apr,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21107",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:18 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "8 Sep 2008",
}
@Article{Martin:2009:CMG,
author = "Jason Martin and Jon Baker and Peter Pulay",
title = "Comments on the molecular geometry of ferrocene: the
dangers of using quantum chemistry programs as black
boxes",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "6",
pages = "881--883",
day = "30",
month = apr,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21106",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:18 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "8 Sep 2008",
}
@Article{Vila:2009:PDF,
author = "Jorge A. Vila and H{\'e}ctor A. Baldoni and Harold A.
Scheraga",
title = "Performance of density functional models to reproduce
observed {$^{13}$C$^\alpha$} chemical shifts of
proteins in solution",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "6",
pages = "884--892",
day = "30",
month = apr,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21105",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:18 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "8 Sep 2008",
}
@Article{Walsh:2009:MBW,
author = "T. R. Walsh and T. Liang",
title = "A multipole-based water potential with implicit
polarization for biomolecular simulations",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "6",
pages = "893--899",
day = "30",
month = apr,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21111",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:18 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 Sep 2008",
}
@Article{Li:2009:NMP,
author = "Shuyan Li and Lili Xi and Chengqi Wang and Jiazhong Li
and Beilei Lei and Huanxiang Liu and Xiaojun Yao",
title = "A novel method for protein-ligand binding affinity
prediction and the related descriptors exploration",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "6",
pages = "900--909",
day = "30",
month = apr,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21078",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:18 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 Sep 2008",
}
@Article{Salisburg:2009:RTP,
author = "Amanda M. Salisburg and Ashley L. Deline and Katrina
W. Lexa and George C. Shields and Karl N. Kirschner",
title = "Ramachandran-type plots for glycosidic linkages:
{Examples} from molecular dynamic simulations using the
{Glycam06} force field",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "6",
pages = "910--921",
day = "30",
month = apr,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21099",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:18 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 Sep 2008",
}
@Article{Sapre:2009:GCO,
author = "Nitin S. Sapre and Swagata Gupta and Nilanjana
Pancholi and Neelima Sapre",
title = "A group center overlap based approach for {``3D
QSAR''} studies on {TIBO} derivatives",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "6",
pages = "922--933",
day = "30",
month = apr,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21114",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:18 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 Sep 2008",
}
@Article{Barone:2009:RET,
author = "Vincenzo Barone and Maurizio Casarin and Daniel Forrer
and Michele Pavone and Mauro Sambi and Andrea
Vittadini",
title = "Role and effective treatment of dispersive forces in
materials: {Polyethylene} and graphite crystals as test
cases",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "6",
pages = "934--939",
day = "30",
month = apr,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21112",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:18 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 Sep 2008",
}
@Article{Zhou:2009:DNI,
author = "Peng Zhou and Feifei Tian and Zhicai Shang",
title = "{$2$D} depiction of nonbonding interactions for
protein complexes",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "6",
pages = "940--951",
day = "30",
month = apr,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21109",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:18 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "22 Oct 2008",
}
@Article{Luo:2009:AES,
author = "Yi Luo and Satoshi Maeda and Koichi Ohno",
title = "Automated exploration of stable isomers of
{H$^+$(H$_2$O)$_n$} ($n = 5$--$7$) via ab initio
calculations: an application of the anharmonic downward
distortion following algorithm",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "6",
pages = "952--961",
day = "30",
month = apr,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21117",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:18 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "22 Oct 2008",
}
@Article{Okamoto:2009:CTC,
author = "Hajime Okamoto and Tetsuo Yamada and Shuichiro Kihara
and Kazumasa Takechi and Hiroyuki Takagi and Kyozaburo
Takeda",
title = "Conformational transitions of cyclic {D},
{L}-peptides",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "6",
pages = "962--973",
day = "30",
month = apr,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21110",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:18 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 Sep 2008",
}
@Article{Rubensson:2009:TSM,
author = "Emanuel H. Rubensson and Elias Rudberg and Pawe{\l}
Sa{\l}ek",
title = "Truncation of small matrix elements based on the
{Euclidean} norm for blocked data structures",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "6",
pages = "974--977",
day = "30",
month = apr,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21120",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:18 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 Sep 2008",
}
@Article{Gao:2009:TSF,
author = "Guohua Gao and Xiang Xu and Hong Seok Kang",
title = "A theoretical study on fullerene-dizincocene hybrids",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "6",
pages = "978--982",
day = "30",
month = apr,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21121",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:18 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 Oct 2008",
}
@Article{Kaminsky:2009:MDR,
author = "Jakub Kaminsk{\'y} and Ji{\v{r}}{\'\i} {\v{S}}ebek and
Petr Bou{\v{r}}",
title = "Molecular dynamics with restrictions derived from
optical spectra",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "6",
pages = "983--991",
day = "30",
month = apr,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21123",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:18 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 Sep 2008",
}
@Article{Remmert:2009:EAC,
author = "Sarah Remmert and Carol Parish",
title = "Energetic analyses of chair and boat conformations of
maleimide substituted cyclohexane derivatives",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "6",
pages = "992--998",
day = "30",
month = apr,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21125",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:18 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "29 Sep 2008",
}
@Article{Loksha:2009:SSH,
author = "Ilya V. Loksha and James R. {Maiolo III} and Cheng W.
Hong and Albert Ng and Christopher D. Snow",
title = "{SHARPEN} --- {Systematic Hierarchical Algorithms for
Rotamers and Proteins on an Extended Network}",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "6",
pages = "999--1005",
day = "30",
month = apr,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21204",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:18 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "23 Jan 2009",
}
@Article{Liu:2009:APT,
author = "Cun-Xi Liu and Ze-Rong Li and Chong-Wen Zhou and
Xiang-Yuan Li",
title = "Accurate prediction of thermodynamic properties of
alkyl peroxides by combining density functional theory
calculation with least-square calibration",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "7",
pages = "1007--1015",
month = may,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21122",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:18 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "29 Sep 2008",
}
@Article{Wright:2009:SCC,
author = "James S. Wright and Hooman Shadnia and Leonid L.
Chepelev",
title = "Stability of carbon-centered radicals: {Effect} of
functional groups on the energetics of addition of
molecular oxygen",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "7",
pages = "1016--1026",
month = may,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21124",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:18 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "29 Sep 2008",
}
@Article{Lopez-Martinez:2009:TSE,
author = "Erika Ivonne L{\'o}pez-Mart{\'\i}nez and Luz
Mar{\'\i}a Rodr{\'\i}guez-Valdez and Norma
Flores-Holgu{\'\i}n and Alfredo M{\'a}rquez-Lucero and
Daniel Glossman-Mitnik",
title = "Theoretical study of electronic properties of organic
photovoltaic materials",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "7",
pages = "1027--1037",
month = may,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21126",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:18 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "22 Oct 2008",
}
@Article{Wan:2009:CSC,
author = "Shunzhou Wan and Peter V. Coveney",
title = "A comparative study of the {COX-1} and {COX-2}
isozymes bound to lipid membranes",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "7",
pages = "1038--1050",
month = may,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21130",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:18 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "22 Oct 2008",
}
@Article{Zhan:2009:CPN,
author = "Lixin Zhan and Jeff Z. Y. Chen and Wing-Ki Liu",
title = "Comparison of predicted native structures of
{Met}-enkephalin based on various
accessible-surface-area solvent models",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "7",
pages = "1051--1058",
month = may,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21129",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:18 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "22 Oct 2008",
}
@Article{Periole:2009:PFE,
author = "Xavier Periole and Lucy R. Allen and Kamil Tamiola and
Alan E. Mark and Emanuele Paci",
title = "Probing the free energy landscape of the {FBP28WW}
domain using multiple techniques",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "7",
pages = "1059--1068",
month = may,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21128",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:18 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "22 Oct 2008",
}
@Article{Bohm:2009:ITF,
author = "Stanislav B{\"o}hm and Otto Exner",
title = "Interaction of two functional groups through the
benzene ring: {Theory} and experiment",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "7",
pages = "1069--1074",
month = may,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21131",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:18 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "22 Oct 2008",
}
@Article{deSouza:2009:CMC,
author = "Miguel A. F. de Souza and Elizete Ventura and Regiane
C. M. U. Ara{\'u}jo and Mozart N. Ramos and Silmar A.
do Monte",
title = "{CASSCF} and multireference {CI} with singles and
doubles study of low-lying valence and {Rydberg} states
of {2H}-tetrazole",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "7",
pages = "1075--1081",
month = may,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21133",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:18 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "22 Oct 2008",
}
@Article{Rodriguez:2009:EGB,
author = "Juan I. Rodr{\'\i}guez and Andreas M. K{\"o}ster and
Paul W. Ayers and Ana Santos-Valle and Alberto Vela and
Gabriel Merino",
title = "An efficient grid-based scheme to compute {QTAIM}
atomic properties without explicit calculation of
zero-flux surfaces",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "7",
pages = "1082--1092",
month = may,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21134",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:18 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "22 Oct 2008",
}
@Article{Jacobsen:2009:CBV,
author = "Heiko Jacobsen",
title = "Chemical bonding in view of electron charge density
and kinetic energy density descriptors",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "7",
pages = "1093--1102",
month = may,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21135",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:18 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Dec 2008",
}
@Article{Wang:2009:NBT,
author = "Jin Wang and Jin Huai Liu",
title = "Novel bi-transition metallic encapsulated
naphthalene-like {Si$_{20}$} prismatic cage: a {DFT}
investigation",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "7",
pages = "1103--1110",
month = may,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21137",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:18 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "22 Oct 2008",
}
@Article{Hofto:2009:IAT,
author = "Laura R. Hofto and Caroline E. Lee and Mauricio
Cafiero",
title = "The importance of aromatic-type interactions in
serotonin synthesis: {Protein--ligand} interactions in
tryptophan hydroxylase and aromatic amino acid
decarboxylase",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "7",
pages = "1111--1115",
month = may,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21139",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:18 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "22 Oct 2008",
}
@Article{Kang:2009:CPM,
author = "Young Kee Kang and Nam Sook Kang",
title = "Conformational preferences of {$N$}-methoxycarbonyl
proline dipeptide",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "7",
pages = "1116--1127",
month = may,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21136",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:18 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Nov 2008",
}
@Article{Xu:2009:NED,
author = "Hong-Liang Xu and Fang-Fang Wang and Zhi-Ru Li and
Bing-Qiang Wang and Di Wu and Wei Chen and Guang-Tao Yu
and Feng Long Gu and Yuriko Aoki",
title = "The nitrogen edge-doped effect on the static first
hyperpolarizability of the supershort single-walled
carbon nanotube",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "7",
pages = "1128--1134",
month = may,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21140",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:18 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "22 Oct 2008",
}
@Article{Li:2009:CTP,
author = "Ji-Lai Li and Cai-Yun Geng and Yuxiang Bu and Xu-Ri
Huang and Chia-Chung Sun",
title = "Conformational transition pathway in the allosteric
process of calcium-induced recoverin: {Molecular}
dynamics simulations",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "7",
pages = "1135--1145",
month = may,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21144",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:18 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "22 Oct 2008",
}
@Article{Carbo-Dorca:2009:NQSa,
author = "Ramon Carb{\'o}-Dorca and Ana Gallegos and {\'A}ngel
J. S{\'a}nchez",
title = "Notes on quantitative structure-properties
relationships {(QSPR)} (1): a discussion on a {QSPR}
dimensionality paradox {(QSPR DP)} and its quantum
resolution",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "7",
pages = "1146--1159",
month = may,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21145",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:18 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "22 Oct 2008",
}
@Article{Seeliger:2009:TGV,
author = "Daniel Seeliger and Bert L. {De Groot}",
title = "{tCONCOORD-GUI}: {Visually} supported conformational
sampling of bioactive molecules",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "7",
pages = "1160--1166",
month = may,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21127",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:18 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "22 Oct 2008",
}
@Article{Kavathekar:2009:WWI,
author = "Ritwik Kavathekar and Subodh Khire and V. Ganesh and
Anuja P. Rahalkar and Shridhar R. Gadre",
title = "{WebMTA}: a web-interface for ab initio geometry
optimization of large molecules using molecular
tailoring approach",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "7",
pages = "1167--1173",
month = may,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21132",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:18 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "22 Oct 2008",
}
@Article{Jirouskova:2009:SNU,
author = "Zuzana Jirou{\v{s}}kov{\'a} and Radka Svobodov{\'a}
Va{\v{r}}ekov{\'a} and Jakub Van{\u{e}}k and Jaroslav
Ko{\v{c}}a",
title = "Software news and updates electronegativity
equalization method: {Parameterization} and validation
for organic molecules using the {Merz-Kollman-Singh}
charge distribution scheme",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "7",
pages = "1174--1178",
month = may,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21142",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:18 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Nov 2008",
}
@Article{Dkhissi:2009:CHM,
author = "Ahmed Dkhissi and Jean Marie Duc{\'e}r{\'e} and Ralf
Blossey and Claude Pouchan",
title = "Can the hybrid meta {GGA} and {DFT-D} methods describe
the stacking interactions in conjugated polymers?",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "8",
pages = "1179--1184",
month = jun,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21119",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:19 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "10 Sep 2008",
}
@Article{Kang:2009:LAS,
author = "K. S. Kang and J. W. Davenport and J. Glimm and D. E.
Keyes and M. McGuigan",
title = "Linear augmented {Slater}-type orbital method for free
standing clusters",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "8",
pages = "1185--1193",
month = jun,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21138",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:19 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Nov 2008",
}
@Article{Cramariuc:2009:IDP,
author = "Oana Cramariuc and Terttu I. Hukka and Tapio T.
Rantala and Helge Lemmetyinen",
title = "Ab initio description of photoabsorption and electron
transfer in a doubly-linked porphyrin-fullerene dyad",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "8",
pages = "1194--1201",
month = jun,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21143",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:19 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Nov 2008",
}
@Article{Yang:2009:PAC,
author = "Xue-Gang Yang and Duan Chen and Min Wang and Ying Xue
and Yu-Zong Chen",
title = "Prediction of antibacterial compounds by machine
learning approaches",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "8",
pages = "1202--1211",
month = jun,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21148",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:19 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Nov 2008",
}
@Article{Rey-Stolle:2009:TBM,
author = "M. Fernanda Rey-Stolle and Marta Enciso and Antonio
Rey",
title = "Topology-based models and {NMR} structures in protein
folding simulations",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "8",
pages = "1212--1219",
month = jun,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21149",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:19 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Nov 2008",
}
@Article{Derosa:2009:CSD,
author = "Pedro A. Derosa",
title = "A combined semiempirical-{DFT} study of oligomers
within the finite-chain approximation, evolution from
oligomers to polymers",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "8",
pages = "1220--1228",
month = jun,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21150",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:19 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Nov 2008",
}
@Article{Arenas:2009:PAB,
author = "Miguel Arenas and M. Carmen Villaverde and Fredy
Sussman",
title = "Prediction and analysis of binding affinities for
chemically diverse {HIV-1 PR} inhibitors by the
modified {SAFE\_p} approach",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "8",
pages = "1229--1240",
month = jun,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21147",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:19 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Nov 2008",
}
@Article{Jezierska:2009:IOH,
author = "Aneta Jezierska and Jaros{\l}aw J. Panek",
title = "Investigations of an {OH\dottedbond{}S} hydrogen bond
via {Car--Parrinello} and path integral molecular
dynamics",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "8",
pages = "1241--1250",
month = jun,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21158",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:19 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Nov 2008",
}
@Article{Zhang:2009:EIM,
author = "Yan Zhang and Chang-Sheng Wang",
title = "Estimation on the intramolecular 10-membered ring {N
{H\dottedbond{}O} C} hydrogen-bonding energies in
glycine and alanine peptides",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "8",
pages = "1251--1260",
month = jun,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21141",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:19 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 Nov 2008",
}
@Article{Liegeois:2009:VRO,
author = "Vincent Li{\'e}geois and Beno{\^\i}t Champagne",
title = "Vibrational {Raman} optical activity of
$\pi$-conjugated helical systems: {Hexahelicene} and
heterohelicenes",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "8",
pages = "1261--1278",
month = jun,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21151",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:19 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 Nov 2008",
}
@Article{Jin:2009:SBS,
author = "Lin Jin and Yi-Hong Ding",
title = "Stability of {$N$}-based sandwich-like energetic
complexes {[N$_4$TiN$_4$]$^{2-}$}: {Effect} of spins
and counterions",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "8",
pages = "1279--1289",
month = jun,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21153",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:19 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 Nov 2008",
}
@Article{Gillessen:2009:CSF,
author = "Michael Gille{\ss}en and Richard Dronskowski",
title = "A combinatorial study of full {Heusler} alloys by
first-principles computational methods",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "8",
pages = "1290--1299",
month = jun,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21152",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:19 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 Nov 2008",
}
@Article{Devereux:2009:TIF,
author = "Michael Devereux and Paul L. A. Popelier and Iain M.
McLay",
title = "Toward an ab initio fragment database for
bioisosterism: {Dependence} of {QCT} properties on
level of theory, conformation, and chemical
environment",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "8",
pages = "1300--1318",
month = jun,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21146",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:19 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 Nov 2008",
}
@Article{Angeli:2009:NIE,
author = "Celestino Angeli",
title = "On the nature of the $\pi$ $\rightarrow$ $\pi^*$ ionic
excited states: the {$V$} state of ethene as a
prototype",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "8",
pages = "1319--1333",
month = jun,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21155",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:19 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Nov 2008",
}
@Article{Lee:2009:BHR,
author = "Jinhyuk Lee and Sihyun Ham and Wonpil Im",
title = "Beta-hairpin restraint potentials for calculations of
potentials of mean force as a function of beta-hairpin
tilt, rotation, and distance",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "8",
pages = "1334--1343",
month = jun,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21154",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:19 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Nov 2008",
}
@Article{Qiu:2009:USV,
author = "Jian-Ding Qiu and San-Hua Luo and Jian-Hua Huang and
Ru-Ping Liang",
title = "Using support vector machines for prediction of
protein structural classes based on discrete wavelet
transform",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "8",
pages = "1344--1350",
month = jun,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21115",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:19 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Nov 2008",
}
@Article{Kiyota:2009:MQM,
author = "Yasuomi Kiyota and Jun-Ya Hasegawa and Kazuhiro
Fujimoto and Ben Swerts and Hiroshi Nakatsuji",
title = "A multicore {QM\slash MM} approach for the geometry
optimization of chromophore aggregate in protein",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "8",
pages = "1351--1359",
month = jun,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21156",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:19 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Nov 2008",
}
@Article{Yan:2009:EED,
author = "Liuming Yan and Changle Shao and Xiaobo Ji",
title = "Evaluation of electroosmotic drag coefficient of water
in hydrated sodium perfluorosulfonate electrolyte
polymer",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "9",
pages = "1361--1370",
day = "15",
month = jul,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21157",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:19 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Nov 2008",
}
@Article{Fuhrmann:2009:NMG,
author = "Jan Fuhrmann and Alexander Rurainski and Hans-Peter
Lenhof and Dirk Neumann",
title = "A new method for the gradient-based optimization of
molecular complexes",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "9",
pages = "1371--1378",
day = "15",
month = jul,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21159",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:19 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 Nov 2008",
}
@Article{Volkov:2009:BSD,
author = "Anatoliy Volkov and Tibor Koritsanszky and Michal
Chodkiewicz and Harry F. King",
title = "On the basis-set dependence of local and integrated
electron density properties: {Application} of a new
computer program for quantum-chemical density
analysis",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "9",
pages = "1379--1391",
day = "15",
month = jul,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21160",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:19 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 Nov 2008",
}
@Article{Suresh:2009:TAN,
author = "Cherumuttathu H. Suresh and Neetha Mohan and K. Periya
Vijayalakshmi and Renjumon George and Janice M.
Mathew",
title = "Typical aromatic noncovalent interactions in proteins:
a theoretical study using phenylalanine",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "9",
pages = "1392--1404",
day = "15",
month = jul,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21162",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:19 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Nov 2008",
}
@Article{Barman:2009:IMM,
author = "Arghya Barman and Woody Taves and Rajeev Prabhakar",
title = "Insights into the mechanism of methionine oxidation
catalyzed by metal {(Cu$^{2+}$, Zn$^{2+}$, and
Fe$^{3+}$)} --- Amyloid beta {(A$\beta$)} peptide
complexes: a computational study",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "9",
pages = "1405--1413",
day = "15",
month = jul,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21167",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:19 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Nov 2008",
}
@Article{Xiao:2009:GCC,
author = "Xuan Xiao and Pu Wang and Kuo-Chen Chou",
title = "{GPCR-CA}: a cellular automaton image approach for
predicting {G}-protein--coupled receptor functional
classes",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "9",
pages = "1414--1423",
day = "15",
month = jul,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21163",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:19 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Nov 2008",
}
@Article{Wu:2009:APH,
author = "Jianming Wu and Xin Xu",
title = "Accurate prediction of heats of formation by a
combined method of {B3LYP} and neural network
correction",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "9",
pages = "1424--1444",
day = "15",
month = jul,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21164",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:19 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Nov 2008",
}
@Article{Kristyan:2009:IPT,
author = "Sandor Kristyan",
title = "Interesting properties of {Thomas--Fermi} kinetic and
{Parr} electron--electron-repulsion {DFT} energy
functional generated compact one-electron density
approximation for ground-state electronic energy of
molecular systems",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "9",
pages = "1445--1453",
day = "15",
month = jul,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21161",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:19 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Nov 2008",
}
@Article{Schwobel:2009:MHB,
author = "Johannes Schw{\"o}bel and Ralf-Uwe Ebert and Ralph
K{\"u}hne and Gerrit Sch{\"u}{\"u}rmann",
title = "Modeling the {H} bond donor strength of {OH}, {NH},
and {CH} sites by local molecular parameters",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "9",
pages = "1454--1464",
day = "15",
month = jul,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21166",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:19 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Nov 2008",
}
@Article{Iori:2009:GAF,
author = "F. Iori and R. {Di Felice} and E. Molinari and S.
Corni",
title = "{GolP}: an atomistic force-field to describe the
interaction of proteins with {Au(111)} surfaces in
water",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "9",
pages = "1465--1476",
day = "15",
month = jul,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21165",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:19 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Nov 2008",
}
@Article{Ramirez-Anguita:2009:FPDb,
author = "Juan M. Ram{\'\i}rez-Anguita and {\`A}ngels
Gonz{\'a}lez-Lafont and Jos{\'e} M. Lluch",
title = "Formation pathways of {DMSO$_2$} in the addition
channel of the {OH}-initiated {DMS} oxidation: a
theoretical study",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "9",
pages = "1477--1489",
day = "15",
month = jul,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21168",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:19 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Dec 2008",
}
@Article{Nilsson:2009:ETL,
author = "Lennart Nilsson",
title = "Efficient table lookup without inverse square roots
for calculation of pair wise atomic interactions in
classical simulations",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "9",
pages = "1490--1498",
day = "15",
month = jul,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21169",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:19 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Dec 2008",
}
@Article{Rurainski:2009:CLS,
author = "Alexander Rurainski and Andreas Hildebrandt and
Hans-Peter Lenhof",
title = "A consensus line search algorithm for molecular
potential energy functions",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "9",
pages = "1499--1509",
day = "15",
month = jul,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21175",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:19 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 Dec 2008",
}
@Article{Concu:2009:CCS,
author = "Riccardo Concu and Gianni Podda and Eugenio Uriarte
and Humberto Gonz{\'a}lez-D{\'\i}az",
title = "Computational chemistry study of
{3D}-structure-function relationships for enzymes based
on {Markov} models for protein electrostatic, {HINT},
and {van der Waals} potentials",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "9",
pages = "1510--1520",
day = "15",
month = jul,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21170",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:19 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "11 Dec 2008",
}
@Article{Wang:2009:RMP,
author = "Meiyan Wang and Lin Cheng and Bo Hong and Zhijian Wu",
title = "Reaction mechanism of palladium-catalyzed
silastannation of allenes by density functional
theory",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "9",
pages = "1521--1531",
day = "15",
month = jul,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21176",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:19 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Dec 2008",
}
@Article{Shien:2009:ISC,
author = "Dray-Ming Shien and Tzong-Yi Lee and Wen-Chi Chang and
Justin Bo-Kai Hsu and Jorng-Tzong Horng and Po-Chiang
Hsu and Ting-Yuan Wang and Hsien-Da Huang",
title = "Incorporating structural characteristics for
identification of protein methylation sites",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "9",
pages = "1532--1543",
day = "15",
month = jul,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21232",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:19 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Mar 2009",
}
@Article{Brooks:2009:CBS,
author = "B. R. Brooks and C. L. {Brooks III} and A. D.
{Mackerell Jr.} and L. Nilsson and R. J. Petrella and
B. Roux and Y. Won and G. Archontis and C. Bartels and
S. Boresch and A. Caflisch and L. Caves and Q. Cui and
A. R. Dinner and M. Feig and S. Fischer and J. Gao and
M. Hodoscek and W. Im and K. Kuczera and T. Lazaridis
and J. Ma and V. Ovchinnikov and E. Paci and R. W.
Pastor and C. B. Post and J. Z. Pu and M. Schaefer and
B. Tidor and R. M. Venable and H. L. Woodcock and X. Wu
and W. Yang and D. M. York and M. Karplus",
title = "{CHARMM}: the biomolecular simulation program",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "10",
pages = "1545--1614",
day = "30",
month = jul,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21287",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:19 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 May 2009",
}
@Article{Bonomi:2009:REB,
author = "M. Bonomi and A. Barducci and M. Parrinello",
title = "Reconstructing the equilibrium {Boltzmann}
distribution from well-tempered metadynamics",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "11",
pages = "1615--1621",
month = aug,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21305",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:20 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 May 2009",
}
@Article{Im:2009:NFE,
author = "Wonpil Im and Jinhyuk Lee and Taehoon Kim and Huan
Rui",
title = "Novel free energy calculations to explore mechanisms
and energetics of membrane protein structure and
function",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "11",
pages = "1622--1633",
month = aug,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21320",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:20 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "3 Jun 2009",
}
@Article{Rosta:2009:ARC,
author = "Edina Rosta and H. Lee Woodcock and Bernard R. Brooks
and Gerhard Hummer",
title = "Artificial reaction coordinate ``tunneling'' in
free-energy calculations: the catalytic reaction of
{RNase H}",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "11",
pages = "1634--1641",
month = aug,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21312",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:20 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 May 2009",
}
@Article{Meinke:2009:FED,
author = "Jan H. Meinke and Ulrich H. E. Hansmann",
title = "Free-energy-driven folding and thermodynamics of the
67-residue protein {GS-$\alpha_3$W} --- a large-scale
{Monte Carlo} study",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "11",
pages = "1642--1648",
month = aug,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21321",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:20 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Jun 2009",
}
@Article{Chen:2009:PRW,
author = "Mengen Chen and Wei Yang",
title = "On-the-path random walk sampling for efficient
optimization of minimum free-energy path",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "11",
pages = "1649--1653",
month = aug,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21311",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:20 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
note = "See erratum \cite{Chen:2013:EPR}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "21 May 2009",
}
@Article{Das:2009:FES,
author = "Payel Das and Jingyuan Li and Ajay K. Royyuru and
Ruhong Zhou",
title = "Free energy simulations reveal a double mutant avian
{H5N1} virus hemagglutinin with altered receptor
binding specificity",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "11",
pages = "1654--1663",
month = aug,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21274",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:20 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Apr 2009",
}
@Article{Christ:2009:CTE,
author = "Clara D. Christ and Wilfred F. {Van Gunsteren}",
title = "Comparison of three enveloping distribution sampling
{Hamiltonians} for the estimation of multiple free
energy differences from a single simulation",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "11",
pages = "1664--1679",
month = aug,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21325",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:20 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Jun 2009",
}
@Article{Zhang:2009:AFE,
author = "Xin Zhang and Artem B. Mamonov and Daniel M.
Zuckerman",
title = "Absolute free energies estimated by combining
precalculated molecular fragment libraries",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "11",
pages = "1680--1691",
month = aug,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21337",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:20 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Jun 2009",
}
@Article{Knight:2009:DFE,
author = "Jennifer L. Knight and Charles L. {Brooks III}",
title = "$\lambda$-Dynamics free energy simulation methods",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "11",
pages = "1692--1700",
month = aug,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21295",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:20 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 May 2009",
}
@Article{Jiao:2009:TLB,
author = "Dian Jiao and Jiajing Zhang and Robert E. Duke and
Guohui Li and Michael J. Schnieders and Pengyu Ren",
title = "Trypsin-ligand binding free energies from explicit and
implicit solvent simulations with polarizable
potential",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "11",
pages = "1701--1711",
month = aug,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21268",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:20 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Apr 2009",
}
@Article{Konig:2009:UUB,
author = "Gerhard K{\"o}nig and Stefan Bruckner and Stefan
Boresch",
title = "Unorthodox uses of {Bennett}'s acceptance ratio
method",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "11",
pages = "1712--1718",
month = aug,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21255",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:20 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 Apr 2009",
}
@Article{Fajer:2009:UMF,
author = "Mikolai Fajer and Robert V. Swift and J. Andrew
McCammon",
title = "Using multistate free energy techniques to improve the
efficiency of replica exchange accelerated molecular
dynamics",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "11",
pages = "1719--1725",
month = aug,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21285",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:20 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 May 2009",
}
@Article{Oberhofer:2009:EEF,
author = "Harald Oberhofer and Christoph Dellago",
title = "Efficient extraction of free energy profiles from
nonequilibrium experiments",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "11",
pages = "1726--1736",
month = aug,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21290",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:20 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 Apr 2009",
}
@Article{Vanden-Eijnden:2009:SRT,
author = "Eric Vanden-Eijnden",
title = "Some recent techniques for free energy calculations",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "11",
pages = "1737--1747",
month = aug,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21332",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:20 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Jun 2009",
}
@Article{VanDamme:2009:CDP,
author = "Sofie {Van Damme} and Patrick Bultinck",
title = "Conceptual {DFT} properties-based {3D QSAR}:
{Analysis} of inhibitors of the nicotine metabolizing
{CYP2A6} enzyme",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "12",
pages = "1749--1757",
month = sep,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21177",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:20 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Dec 2008",
}
@Article{Futera:2009:IPS,
author = "Zden{\u{e}}k Futera and Julia Klenko and Judit E.
{\v{S}}poner and Ji{\v{r}}{\'\i} {\v{S}}poner and
Jaroslav V. Burda",
title = "Interactions of the ``piano-stool'' {[ruthenium(II)
($\eta^6$-arene)(en)CL]$^+$} complexes with water and
nucleobases; ab initio and {DFT} study",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "12",
pages = "1758--1770",
month = sep,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21179",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:20 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Dec 2008",
}
@Article{Gil:2009:IIC,
author = "Adri{\`a} Gil and Mariona Sodupe and Juan Bertran",
title = "Influence of ionization on the conformational
preferences of peptide models. {Ramachandran} surfaces
of {$N$}-formyl-glycine amide and {$N$}-formyl-alanine
amide radical cations",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "12",
pages = "1771--1784",
month = sep,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21178",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:20 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Dec 2008",
}
@Article{Zhang:2009:FPC,
author = "Guo-Xu Zhang and Ying Xie and Hai-Tao Yu and Hong-Gang
Fu",
title = "First-principles calculations of the stability and
electronic properties of the {PbTiO$_3$} (110) polar
surface",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "12",
pages = "1785--1798",
month = sep,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21180",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:20 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Dec 2008",
}
@Article{Queyroy:2009:NEE,
author = "S{\'e}verine Queyroy and Haruki Nakamura and Ikuo
Fukuda",
title = "Numerical examination of the extended phase-space
volume-preserving integrator by the {Nos{\'e}--Hoover}
molecular dynamics equations",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "12",
pages = "1799--1815",
month = sep,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21181",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:20 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Dec 2008",
}
@Article{Song:2009:ETS,
author = "Xinli Song and Jicun Li and Hua Hou and Baoshan Wang",
title = "Extensive theoretical studies of a new energetic
material: {Tetrazino}-tetrazine-tetraoxide {(TTTO)}",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "12",
pages = "1816--1820",
month = sep,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21182",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:20 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
note = "See \cite{Jorgensen:2012:LEC}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Dec 2008",
}
@Article{Lopes:2009:PEF,
author = "Pedro E. M. Lopes and Guillaume Lamoureux and
Alexander D. {Mackerell Jr.}",
title = "Polarizable empirical force field for
nitrogen-containing heteroaromatic compounds based on
the classical {Drude} oscillator",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "12",
pages = "1821--1838",
month = sep,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21183",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:20 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Dec 2008",
}
@Article{Chao:2009:MDS,
author = "Shih-Wei Chao and Arvin Huang-Te Li and Sheng D.
Chao",
title = "Molecular dynamics simulations of fluid methane
properties using ab initio intermolecular interaction
potentials",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "12",
pages = "1839--1849",
month = sep,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21185",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:20 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Dec 2008",
}
@Article{Sakuraba:2009:MMT,
author = "Shun Sakuraba and Akio Kitao",
title = "Multiple {Markov} transition matrix method:
{Obtaining} the stationary probability distribution
from multiple simulations",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "12",
pages = "1850--1858",
month = sep,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21186",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:20 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Dec 2008",
}
@Article{Luder:2009:SPD,
author = "Kai L{\"u}der and Lennart Lindfors and Jan Westergren
and Sture Nordholm and Rasmus Persson and Mikaela
Pedersen",
title = "In silico prediction of drug solubility: 4. {Will}
simple potentials suffice?",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "12",
pages = "1859--1871",
month = sep,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21173",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:20 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "29 Dec 2008",
}
@Article{Das:2009:PPV,
author = "Ujjal Das and Krishnan Raghavachari",
title = "Predicting {PH} vibrations of gas phase molecules and
surface-adsorbed species using bond length-frequency
correlations",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "12",
pages = "1872--1881",
month = sep,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21187",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:20 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "29 Dec 2008",
}
@Article{Huang:2009:ESO,
author = "Wen Lai Huang",
title = "Electronic structures and optical properties of {BiOX
(X = F, Cl, Br, I)} via {DFT} calculations",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "12",
pages = "1882--1891",
month = sep,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21191",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:20 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "29 Dec 2008",
}
@Article{Li:2009:ICB,
author = "Huaiyong Li and Siyuan Zhang and Shihong Zhou and
Xueqiang Cao",
title = "Investigation of chemical bond characteristics,
thermal expansion coefficients and bulk moduli of
{$\alpha$-R$_2$MoO$_6$} and {R$_2$Mo$_2$O$_7$ (R = rare
earths)} by using a dielectric chemical bond method",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "12",
pages = "1892--1898",
month = sep,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21193",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:20 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "29 Dec 2008",
}
@Article{Leong:2009:PHC,
author = "Max K. Leong and Yen-Ming Chen and Tzu-Hsien Chen",
title = "Prediction of human cytochrome {P450 2B6}-substrate
interactions using hierarchical support vector
regression approach",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "12",
pages = "1899--1909",
month = sep,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21190",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:20 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "29 Dec 2008",
}
@Article{Grybos:2009:INM,
author = "Robert Grybos and Lubomir Benco and Tomas Bu{\v{c}}ko
and J{\"u}rgen Hafner",
title = "Interaction of {NO} molecules with {Pd} clusters: {Ab}
initio density--functional study",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "12",
pages = "1910--1922",
month = sep,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21174",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:20 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "2 Jan 2009",
}
@Article{Hong:2009:ROP,
author = "Eun-Jong Hong and Shaun M. Lippow and Bruce Tidor and
Tom{\'a}s Lozano-P{\'e}rez",
title = "Rotamer optimization for protein design through {MAP}
estimation and problem-size reduction",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "12",
pages = "1923--1945",
month = sep,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21188",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:20 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "2 Jan 2009",
}
@Article{Tielens:2009:ERF,
author = "Frederik Tielens",
title = "Exploring the reactivity of framework vanadium,
niobium, and tantalum sites in zeolitic materials using
{DFT} reactivity descriptors",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "12",
pages = "1946--1951",
month = sep,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21192",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:20 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 Jan 2009",
}
@Article{Allen:2009:GMG,
author = "William J. Allen and Justin A. Lemkul and David R.
Bevan",
title = "{GridMAT-MD}: a grid-based membrane analysis tool for
use with molecular dynamics",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "12",
pages = "1952--1958",
month = sep,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21172",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:20 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "17 Dec 2008",
}
@Article{Chen:2009:CTS,
author = "Shuang Chen and Jing Ma",
title = "Charge transport in stacking metal and metal-free
phthalocyanine iodides. {Effects} of packing, dopants,
external electric field, central metals, core
modification, and substitutions",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "13",
pages = "1959--1972",
month = oct,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21194",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:20 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "2 Jan 2009",
}
@Article{Kim:2009:CSP,
author = "Seonah Kim and Anita M. Orendt and Marta B. Ferraro
and Julio C. Facelli",
title = "Crystal structure prediction of flexible molecules
using parallel genetic algorithms with a standard force
field",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "13",
pages = "1973--1985",
month = oct,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21189",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:20 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 Jan 2009",
}
@Article{Cai:2009:NIL,
author = "Junmeng Cai and Siyu Chen",
title = "A new iterative linear integral isoconversional method
for the determination of the activation energy varying
with the conversion degree",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "13",
pages = "1986--1991",
month = oct,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21195",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:20 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 Jan 2009",
}
@Article{Wu:2009:OBC,
author = "Xia Wu and Wensheng Cai and Xueguang Shao",
title = "Optimization of bimetallic {Cu--Au} and {Ag--Au}
clusters by using a modified adaptive immune
optimization algorithm",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "13",
pages = "1992--2000",
month = oct,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21197",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:20 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 Jan 2009",
}
@Article{Hemmateenejad:2009:AMA,
author = "Bahram Hemmateenejad and Ahmad R. Mehdipour and Ramin
Miri and Mojtaba Shamsipur",
title = "Application of {MOLMAP} approach for {QSAR} modeling
of various biological activities using substituent
electronic descriptors",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "13",
pages = "2001--2009",
month = oct,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21198",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:20 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 Jan 2009",
}
@Article{Marti:2009:HQC,
author = "Konrad H. Marti and Markus Reiher",
title = "Haptic quantum chemistry",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "13",
pages = "2010--2020",
month = oct,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21201",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:20 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 Jan 2009",
}
@Article{Grosdidier:2009:BDP,
author = "Aur{\'e}lien Grosdidier and Vincent Zoete and Olivier
Michielin",
title = "Blind docking of 260 protein--ligand complexes with
{EADock 2.0}",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "13",
pages = "2021--2030",
month = oct,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21202",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:20 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 Jan 2009",
}
@Article{Chen:2009:MSA,
author = "Weiyang Chen and Bo Liao and Wen Zhu and Xuyu Xiang",
title = "Multiple sequence alignment algorithm based on a
dispersion graph and ant colony algorithm",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "13",
pages = "2031--2038",
month = oct,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21203",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:20 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 Jan 2009",
}
@Article{Iwaoka:2009:SFF,
author = "Michio Iwaoka and Naoki Kimura and Daisuke Yosida and
Toshiya Minezaki",
title = "The {SAAP} force field: {Development} of the single
amino acid potentials for 20 proteinogenic amino acids
and {Monte Carlo} molecular simulation for short
peptides",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "13",
pages = "2039--2055",
month = oct,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21196",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:20 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Jan 2009",
}
@Article{Lin:2009:NHD,
author = "Jian Lin and Kechen Wu and Mingxin Zhang",
title = "A new hybrid {DFT} approach to electronic excitation
and first hyperpolarizabilities of transition metal
complexes",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "13",
pages = "2056--2063",
month = oct,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21200",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:20 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "12 Jan 2009",
}
@Article{Donckels:2009:KBM,
author = "Brecht M. R. Donckels and Dirk J. W. {De Pauw} and
Peter A. Vanrolleghem and Bernard {De Baets}",
title = "A kernel-based method to determine optimal sampling
times for the simultaneous estimation of the parameters
of rival mathematical models",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "13",
pages = "2064--2077",
month = oct,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21171",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:20 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "22 Jan 2009",
}
@Article{Piris:2009:IDO,
author = "M. Piris and J. M. Ugalde",
title = "Iterative diagonalization for orbital optimization in
natural orbital functional theory",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "13",
pages = "2078--2086",
month = oct,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21225",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:20 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Feb 2009",
}
@Article{Bachler:2009:TDD,
author = "Vinzenz Bachler",
title = "Time-dependent density functional calculations on the
electronic spectra of the neutral nickel complex
{[Ni(L$^{ISQ}$)$_2$] (L$^{ISQ}$ =
3,5-di-tert-butyl-o-diiminobenzosemiquinonate(1$^-$))}
and its monoanion and dication",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "13",
pages = "2087--2098",
month = oct,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21220",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:20 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Feb 2009",
}
@Article{Carbo-Dorca:2009:NQSb,
author = "Ramon Carb{\'o}-Dorca and Ana Gallegos Saliner",
title = "Notes on quantitative structure-properties
relationships {(QSPR)} part 2: the role of the number
of atoms as a molecular descriptor",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "13",
pages = "2099--2104",
month = oct,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21208",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:20 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Feb 2009",
}
@Article{Yu:2009:ECS,
author = "Wenbo Yu and Xuee Xu and Hongbao Li and Rui Pang and
Kun Fang and Zijing Lin",
title = "Extensive conformational searches of 13 representative
dipeptides and an efficient method for dipeptide
structure determinations based on amino acid
conformers",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "13",
pages = "2105--2121",
month = oct,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21211",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:20 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Feb 2009",
}
@Article{Wang:2009:PPT,
author = "Yang Wang",
title = "Perfect planar tetracoordinate carbon in neutral
unsaturated hydrocarbon cages: a new strategy utilizing
three-dimensional electron delocalization",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "13",
pages = "2122--2126",
month = oct,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21213",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:20 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Feb 2009",
}
@Article{He:2009:EPS,
author = "Yi He and Yi Xiao and Adam Liwo and Harold A.
Scheraga",
title = "Exploring the parameter space of the coarse-grained
{UNRES} force field by random search: {Selecting} a
transferable medium-resolution force field",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "13",
pages = "2127--2135",
month = oct,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21215",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:20 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Feb 2009",
}
@Article{Huang:2009:MDS,
author = "Yongqi Huang and Huifang Li and Yuxiang Bu",
title = "Molecular dynamics simulation exploration of
cooperative migration mechanism of calcium ions in
sarcoplasmic reticulum {Ca$^{2+}$-ATPase}",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "13",
pages = "2136--2145",
month = oct,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21219",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:20 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Feb 2009",
}
@Article{Brookes:2009:IPL,
author = "Nigel J. Brookes and David C. Graham and Gemma
Christian and Robert Stranger and Brian F. Yates",
title = "The influence of peripheral ligand bulk on nitrogen
activation by three-coordinate molybdenum complexes ---
a theoretical study using the {ONIOM} method",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "13",
pages = "2146--2156",
month = oct,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21199",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:20 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Mar 2009",
}
@Article{Martinez:2009:PPB,
author = "L. Mart{\'\i}nez and R. Andrade and E. G. Birgin and
J. M. Mart{\'\i}nez",
title = "{{\sc Packmol}}: a package for building initial
configurations for molecular dynamics simulations",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "13",
pages = "2157--2164",
month = oct,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21224",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:20 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "19 Feb 2009",
}
@Article{Zhou:2009:CAC,
author = "Zhigang Zhou and Yanli Wang and Stephen H. Bryant",
title = "Computational analysis of the cathepsin {B} inhibitors
activities through {LR-MMPBSA} binding affinity
calculation based on docked complex",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "14",
pages = "2165--2175",
day = "15",
month = nov,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21214",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:21 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Feb 2009",
}
@Article{Lu:2009:GEA,
author = "Shih-I Lu",
title = "{Gibbs} energy of activation for thermal isomerization
of {(1Z)-acetaldehyde} hydrazone and {(1Z)-acetaldehyde
N,N-dimethylhydrazone} by {Gaussian-4} theory and
{CCSD(T)\slash CBS} computations",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "14",
pages = "2176--2180",
day = "15",
month = nov,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21217",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:21 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Feb 2009",
}
@Article{Lee:2009:SEE,
author = "Gab-Yong Lee",
title = "Substituent effect on electron affinity, gas-phase
basicity, and structure of monosubstituted propynyl
radicals and their anions: a theoretical study",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "14",
pages = "2181--2186",
day = "15",
month = nov,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21216",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:21 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Feb 2009",
}
@Article{Sherrill:2009:ASF,
author = "C. David Sherrill and Bobby G. Sumpter and Mutasem O.
Sinnokrot and Michael S. Marshall and Edward G.
Hohenstein and Ross C. Walker and Ian R. Gould",
title = "Assessment of standard force field models against
high-quality ab initio potential curves for prototypes
of $\pi$\doublebond{}$\pi$, {CH\slash$\pi$}, and
{SH\slash $\pi$} interactions",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "14",
pages = "2187--2193",
day = "15",
month = nov,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21226",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:21 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Feb 2009",
}
@Article{Liu:2009:COR,
author = "Hong-Xia Liu and Ying Wang and Lei Yang and Jing-Yao
Liu and Hong Gao and Ze-Sheng Li and Chia-Chung Sun",
title = "{CH$_3$NHNH$_2$ + OH} reaction: Mechanism and dynamics
studies",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "14",
pages = "2194--2204",
day = "15",
month = nov,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21228",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:21 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Feb 2009",
}
@Article{Liao:2009:BCM,
author = "Bo Liao and Weiyang Chen and Xingming Sun and Wen
Zhu",
title = "A binary coding method of {RNA} secondary structure
and its application",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "14",
pages = "2205--2212",
day = "15",
month = nov,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21227",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:21 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Feb 2009",
}
@Article{Miura:2009:ITT,
author = "Masanori Miura and Yuriko Aoki",
title = "Ab initio theory for treating local electron
excitations in molecules and its performance for
computing optical properties",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "14",
pages = "2213--2230",
day = "15",
month = nov,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21206",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:21 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Mar 2009",
}
@Article{Song:2009:MIP,
author = "Yifan Song and Junjun Mao and M. R. Gunner",
title = "{MCCE2}: {Improving} protein {$pK_a$} calculations
with extensive side chain rotamer sampling",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "14",
pages = "2231--2247",
day = "15",
month = nov,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21222",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:21 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "9 Mar 2009",
}
@Article{Chen:2009:MCI,
author = "Lei Chen and Lin Lu and Kairui Feng and Wenjin Li and
Jie Song and Lulu Zheng and Youlang Yuan and Zhenbin
Zeng and Kaiyan Feng and Wencong Lu and Yudong Cai",
title = "Multiple classifier integration for the prediction of
protein structural classes",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "14",
pages = "2248--2254",
day = "15",
month = nov,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21230",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:21 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "9 Mar 2009",
}
@Article{Zhou:2009:FFC,
author = "Chenggang Zhou and Jinping Wu and Liang Chen and Yang
Wang and Hansong Cheng and Robert C. Forrey",
title = "Force field for copper clusters and nanoparticles",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "14",
pages = "2255--2266",
day = "15",
month = nov,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21210",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:21 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Mar 2009",
}
@Article{Imai:2009:AIB,
author = "Yumi N. Imai and Yoshihisa Inoue and Isao Nakanishi
and Kazuo Kitaura",
title = "{Amide-$\pi$} interactions between formamide and
benzene",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "14",
pages = "2267--2276",
day = "15",
month = nov,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21212",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:21 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Mar 2009",
}
@Article{Zou:2009:HPQ,
author = "Dongsheng Zou and Zhongshi He and Jingyuan He",
title = "$\beta$-Hairpin prediction with quadratic discriminant
analysis using diversity measure",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "14",
pages = "2277--2284",
day = "15",
month = nov,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21229",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:21 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Mar 2009",
}
@Article{Rupp:2009:DPH,
author = "Matthias Rupp and Petra Schneider and Gisbert
Schneider",
title = "Distance phenomena in high-dimensional chemical
descriptor spaces: {Consequences} for similarity-based
approaches",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "14",
pages = "2285--2296",
day = "15",
month = nov,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21218",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:21 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Mar 2009",
}
@Article{Shyu:2009:RBU,
author = "Conrad Shyu and F. Marty Ytreberg",
title = "Reducing the bias and uncertainty of free energy
estimates by using regression to fit thermodynamic
integration data",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "14",
pages = "2297--2304",
day = "15",
month = nov,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21231",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:21 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "5 Mar 2009",
}
@Article{Rohrig:2009:DHP,
author = "Ute F. R{\"o}hrig and Aur{\'e}lien Grosdidier and
Vincent Zoete and Olivier Michielin",
title = "Docking to heme proteins",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "14",
pages = "2305--2315",
day = "15",
month = nov,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21244",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:21 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "13 Mar 2009",
}
@Article{Rivero:2009:PPW,
author = "Pablo Rivero and Christoph Loschen and Ib{\'e}rio {De
P. R. Moreira} and Francesc Illas",
title = "Performance of plane-wave-based {LDA + U} and {GGA +
U} approaches to describe magnetic coupling in
molecular systems",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "14",
pages = "2316--2326",
day = "15",
month = nov,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21221",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:21 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 Mar 2009",
}
@Article{Kepenekian:2009:EFN,
author = "Mika{\"e}l Kepenekian and Vincent Robert and Boris {Le
Guennic} and Coen {De Graaf}",
title = "Energetics of {[Fe(NCH)$_6$]$^{2+}$} via {CASPT2}
calculations: a spin-crossover perspective",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "14",
pages = "2327--2333",
day = "15",
month = nov,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21236",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:21 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 Apr 2009",
}
@Article{Kan:2009:TPR,
author = "Wei Kan and Hua Zhong and Hai-Tao Yu",
title = "Theoretical prediction regarding structural and
thermodynamical characteristics of stable
{CH$_3$PO$_2$} isomers and unimolecular decomposition
mechanisms of species {CH$_3$P(\doublebond{}O)$_2$},
{CH$_3$O\bond{}P\doublebond{}O}, and
{CH$_2$\doublebond{}P(\doublebond{}O)OH}",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "14",
pages = "2334--2350",
day = "15",
month = nov,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21241",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:21 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 Apr 2009",
}
@Article{Narumi:2009:CPG,
author = "Tetsu Narumi and Kenji Yasuoka and Makoto Taiji and
Siegfried H{\"o}finger",
title = "Current performance gains from utilizing the {GPU} or
the {ASIC MDGRAPE-3} within an enhanced {Poisson
Boltzmann} approach",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "14",
pages = "2351--2357",
day = "15",
month = nov,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21257",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:21 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "6 Apr 2009",
}
@Article{Zhao:2009:FPI,
author = "Erjun Zhao and Bo Hong and Jian Meng and Zhijian Wu",
title = "First principles investigation on the
ultra-incompressible and hard {TaN}",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "14",
pages = "2358--2363",
day = "15",
month = nov,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21234",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:21 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 Apr 2009",
}
@Article{Gorecki:2009:RRM,
author = "Adam G{\'o}recki and Marcin Szypowski and Maciej
D{\l}ugosz and Joanna Trylska",
title = "{RedMD} --- reduced molecular dynamics package",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "14",
pages = "2364--2373",
day = "15",
month = nov,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21223",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:21 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "26 Feb 2009",
}
@Article{Delalande:2009:CMA,
author = "Olivier Delalande and Nicolas F{\'e}rey and Gilles
Grasseau and Marc Baaden",
title = "Complex molecular assemblies at hand via interactive
simulations",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "15",
pages = "2375--2387",
day = "30",
month = nov,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21235",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:21 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 Apr 2009",
}
@Article{Zhang:2009:MDS,
author = "Xin Zhang and Ruibo Wu and Lingchun Song and Yuchun
Lin and Menghai Lin and Zexing Cao and Wei Wu and
Yirong Mo",
title = "Molecular dynamics simulations of the detoxification
of paraoxon catalyzed by phosphotriesterase",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "15",
pages = "2388--2401",
day = "30",
month = nov,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21238",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:21 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 Apr 2009",
}
@Article{Apgar:2009:CEM,
author = "James R. Apgar and Seungsoo Hahn and Gevorg Grigoryan
and Amy E. Keating",
title = "Cluster expansion models for flexible-backbone protein
energetics",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "15",
pages = "2402--2413",
day = "30",
month = nov,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21249",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:21 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "9 Apr 2009",
}
@Article{Gidofalvi:2009:CDE,
author = "Gergely Gidofalvi and Ron Shepard",
title = "Computation of determinant expansion coefficients
within the graphically contracted function method",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "15",
pages = "2414--2419",
day = "30",
month = nov,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21275",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:21 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "9 Apr 2009",
}
@Article{Pacios:2009:STB,
author = "Luis F. Pacios and V{\'\i}ctor M. Campos and Irene
Merino and Luis G{\'o}mez",
title = "Structures and thermodynamics of biphenyl dihydrodiol
stereoisomers and their metabolites in the enzymatic
degradation of arene xenobiotics",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "15",
pages = "2420--2432",
day = "30",
month = nov,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21248",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:21 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "9 Apr 2009",
}
@Article{Chen:2009:IDR,
author = "Hsin-Tsung Chen and Jee-Gong Chang and Hui-Lung Chen
and Shin-Pon Ju",
title = "Identifying the {O$_2$} diffusion and reduction
mechanisms on {CeO$_2$} electrolyte in solid oxide fuel
cells: a {DFT + U} study",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "15",
pages = "2433--2442",
day = "30",
month = nov,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21247",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:21 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "9 Apr 2009",
}
@Article{Sgrignani:2009:IDS,
author = "Jacopo Sgrignani and Claudia Bonaccini and Giovanni
Grazioso and Matteo Chioccioli and Andrea Cavalli and
Paola Gratteri",
title = "Insights into docking and scoring neuronal
$\alpha$4$\beta$2 nicotinic receptor agonists using
molecular dynamics simulations and {QM\slash MM}
calculations",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "15",
pages = "2443--2454",
day = "30",
month = nov,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21251",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:21 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "9 Apr 2009",
}
@Article{Golmohammadi:2009:POW,
author = "Hassan Golmohammadi",
title = "Prediction of octanol--water partition coefficients of
organic compounds by multiple linear regression,
partial least squares, and artificial neural network",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "15",
pages = "2455--2465",
day = "30",
month = nov,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21243",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:21 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "9 Apr 2009",
}
@Article{Cerqueira:2009:ESS,
author = "N. M. F. S. A. Cerqueira and P. J. Gonzalez and C. D.
Brondino and M. J. Rom{\~a}o and C. C. Rom{\~a}o and I.
Moura and J. J. G. Moura",
title = "The effect of the sixth sulfur ligand in the catalytic
mechanism of periplasmic nitrate reductase",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "15",
pages = "2466--2484",
day = "30",
month = nov,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21280",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:21 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "9 Apr 2009",
}
@Article{Bailey:2009:MSE,
author = "A. G. Bailey and C. P. Lowe",
title = "{MILCH SHAKE}: an efficient method for constraint
dynamics applied to alkanes",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "15",
pages = "2485--2493",
day = "30",
month = nov,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21237",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:21 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 Apr 2009",
}
@Article{Patra:2009:ANN,
author = "Jagdish C. Patra and Onkar Singh",
title = "Artificial neural networks-based approach to design
{ARIs} using {QSAR} for diabetes mellitus",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "15",
pages = "2494--2508",
day = "30",
month = nov,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21240",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:21 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 Apr 2009",
}
@Article{Wang:2009:FPS,
author = "Lu Wang and Jijun Zhao and Zhen Zhou and S. B. Zhang
and Zhongfang Chen",
title = "First-principles study of molecular hydrogen
dissociation on doped {Al$_{12}$X (X = B, Al, C, Si, P,
Mg, and Ca)} clusters",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "15",
pages = "2509--2514",
day = "30",
month = nov,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21239",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:21 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 Apr 2009",
}
@Article{Korchowiec:2009:ECT,
author = "Jacek Korchowiec and Jakub Lewandowski and Marcin
Makowski and Feng Long Gu and Yuriko Aoki",
title = "Elongation cutoff technique armed with quantum fast
multipole method for linear scaling",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "15",
pages = "2515--2525",
day = "30",
month = nov,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21252",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:21 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 Apr 2009",
}
@Article{Chang:2009:ISV,
author = "Wen-Chi Chang and Tzong-Yi Lee and Dray-Ming Shien and
Justin Bo-Kai Hsu and Jorng-Tzong Horng and Po-Chiang
Hsu and Ting-Yuan Wang and Hsien-Da Huang and Rong-Long
Pan",
title = "Incorporating support vector machine for identifying
protein tyrosine sulfation sites",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "15",
pages = "2526--2537",
day = "30",
month = nov,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21258",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:21 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 Apr 2009",
}
@Article{Galvez:2009:CTT,
author = "Oscar G{\'a}lvez and Pedro C. G{\'o}mez and Luis F.
Pacios",
title = "Characterization of two types of intermolecular
interactions on halogen monoxide monohydrates",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "15",
pages = "2538--2549",
day = "30",
month = nov,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21260",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:21 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 Apr 2009",
}
@Article{Yoshizawa:2009:REC,
author = "Terutaka Yoshizawa and Masahiko Hada",
title = "Relativistic and electron-correlation effects on
magnetizabilities investigated by the
{Douglas-Kroll-Hess} method and the second-order
{M{\o}ller--Plesset} perturbation theory",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "15",
pages = "2550--2566",
day = "30",
month = nov,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21261",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:21 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 Apr 2009",
}
@Article{Sun:2009:APE,
author = "Chang-Liang Sun and Xiao-Nan Jiang and Chang-Sheng
Wang",
title = "An analytic potential energy function for the
amide--amide and amide--water intermolecular hydrogen
bonds in peptides",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "15",
pages = "2567--2575",
day = "30",
month = nov,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21266",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:21 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 Apr 2009",
}
@Article{Toropov:2009:QME,
author = "Andrey A. Toropov and Alla P. Toropova and Emilio
Benfenati and Alberto Manganaro",
title = "{QSPR} modeling of enthalpies of formation for
organometallic compounds by {SMART}-based optimal
descriptors",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "15",
pages = "2576--2582",
day = "30",
month = nov,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21263",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:21 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 Apr 2009",
}
@Article{Nakata:2009:MRS,
author = "Ayako Nakata and Takao Tsuneda and Kimihiko Hirao",
title = "Modified regional self-interaction corrected
time-dependent density functional theory for core
excited-state calculations",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "16",
pages = "2583--2593",
month = dec,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21262",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:22 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 Apr 2009",
}
@Article{Ishikawa:2009:TSP,
author = "Takeshi Ishikawa and Takakazu Ishikura and Kazuo
Kuwata",
title = "Theoretical study of the prion protein based on the
fragment molecular orbital method",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "16",
pages = "2594--2601",
month = dec,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21265",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:22 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 Apr 2009",
}
@Article{Omori:2009:LRT,
author = "Satoshi Omori and Sotaro Fuchigami and Mitsunori
Ikeguchi and Akinori Kidera",
title = "Linear response theory in dihedral angle space for
protein structural change upon ligand binding",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "16",
pages = "2602--2608",
month = dec,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21269",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:22 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 Apr 2009",
}
@Article{Cho:2009:EQM,
author = "Art E. Cho and David Rinaldo",
title = "Extension of {QM\slash MM} docking and its
applications to metalloproteins",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "16",
pages = "2609--2616",
month = dec,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21270",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:22 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 Apr 2009",
}
@Article{Wei:2009:PCT,
author = "Yin Wei and Bandaru Sateesh and Boris Maryasin and G.
N. Sastry and Hendrik Zipse",
title = "The performance of computational techniques in
locating the charge separated intermediates in
organocatalytic transformations",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "16",
pages = "2617--2624",
month = dec,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21271",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:22 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 Apr 2009",
}
@Article{Nakamura:2009:RKD,
author = "Takashi Nakamura and Azusa Yamaguchi and Hirotaka
Kondo and Hirofumi Watanabe and Tatsuo Kurihara and
Nobuyoshi Esaki and Shuichi Hirono and Shigenori
Tanaka",
title = "Roles of {K151} and {D180} in {L}-2-haloacid
dehalogenase from {Pseudomonas} sp. {YL}: {Analysis} by
molecular dynamics and ab initio fragment molecular
orbital calculations",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "16",
pages = "2625--2634",
month = dec,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21273",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:22 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "16 Apr 2009",
}
@Article{Hamaneh:2009:RPH,
author = "Mehdi Bagheri Hamaneh and Matthias Buck",
title = "Refinement of the primary hydration shell model for
molecular dynamics simulations of large proteins",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "16",
pages = "2635--2644",
month = dec,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21246",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:22 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 Apr 2009",
}
@Article{Evarestov:2009:AEL,
author = "R. A. Evarestov and M. V. Losev",
title = "All-electron {LCAO} calculations of the {LiF} crystal
phonon spectrum: {Influence} of the basis set, the
exchange-correlation functional, and the supercell
size",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "16",
pages = "2645--2655",
month = dec,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21259",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:22 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 Apr 2009",
}
@Article{Saito:2009:FFP,
author = "Minoru Saito and Isao Okazaki",
title = "Force-field parameters of the {$\Psi$} and {$\Phi$}
around glycosidic bonds to oxygen and sulfur atoms",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "16",
pages = "2656--2665",
month = dec,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21245",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:22 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 Apr 2009",
}
@Article{Sandberg:2009:CAH,
author = "Thomas Sandberg and Matti Hotokka",
title = "Conformational analysis of hydroxymatairesinol in
aqueous solution with molecular dynamics",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "16",
pages = "2666--2673",
month = dec,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21293",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:22 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "24 Apr 2009",
}
@Article{Zheng:2009:DSC,
author = "Xiaoyan Zheng and Xueye Wang and Shanfeng Yi and
Nuanqing Wang and Yueming Peng",
title = "{DFT} study of the carbon- and nitrogen-pivot lariat
crown ethers and their complexes with alkali metal
cations: {Na$^+$}, {K$^+$}",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "16",
pages = "2674--2683",
month = dec,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21282",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:22 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Apr 2009",
}
@Article{Huang:2009:FPC,
author = "Wen Lai Huang",
title = "First-principles calculations on the energetics,
electronic structures and magnetism of {SrFeO$_2$}",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "16",
pages = "2684--2693",
month = dec,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21283",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:22 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Apr 2009",
}
@Article{Chen:2009:EMI,
author = "Xiaohua Chen and Dianxiang Xing and Liang Zhang and
Robert I. Cukier and Yuxiang Bu",
title = "Effect of metal ions on radical type and
proton-coupled electron transfer channel:
{$\sigma$-Radical} vs $\pi$-radical and
$\sigma$-channel vs $\pi$-channel in the imide units",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "16",
pages = "2694--2705",
month = dec,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21284",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:22 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Apr 2009",
}
@Article{Zheng:2009:ITS,
author = "Han Zheng and Shenglong Wang and Yingkai Zhang",
title = "Increasing the time step with mass scaling in
{Born--Oppenheimer} ab initio {QM\slash MM} molecular
dynamics simulations",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "16",
pages = "2706--2711",
month = dec,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21296",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:22 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Apr 2009",
}
@Article{Mitra:2009:QAP,
author = "Indrani Mitra and Kunal Roy and Achintya Saha",
title = "{QSAR} of antilipid peroxidative activity of
substituted benzodioxoles using chemometric tools",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "16",
pages = "2712--2722",
month = dec,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21298",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:22 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Apr 2009",
}
@Article{Liu:2009:TDD,
author = "Yufang Liu and Junxia Ding and Ruiqiong Liu and Deheng
Shi and Jinfeng Sun",
title = "Time-dependent density functional theory study on the
electronic excited-state geometric structure, infrared
spectra, and hydrogen bonding of a doubly
hydrogen-bonded complex",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "16",
pages = "2723--2727",
month = dec,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21297",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:22 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Apr 2009",
}
@Article{Oda:2009:ESA,
author = "Akifumi Oda and Noriyuki Yamaotsu and Shuichi Hirono",
title = "Evaluation of the searching abilities of {HBOP} and
{HBSITE} for binding pocket detection",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "16",
pages = "2728--2737",
month = dec,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21299",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:22 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Apr 2009",
}
@Article{Zhou:2009:GSB,
author = "Peng Zhou and Jianwei Zou and Feifei Tian and Zhicai
Shang",
title = "Geometric similarity between {protein--RNA}
interfaces",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "16",
pages = "2738--2751",
month = dec,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21300",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:22 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Apr 2009",
}
@Article{Sousa:2009:CAP,
author = "S{\'e}rgio F. Sousa and Emanuela S. Carvalho and Diana
M. Ferreira and Isabel S. Tavares and Pedro A.
Fernandes and Maria Jo{\~a}o Ramos and Jos{\'e} A. N.
F. Gomes",
title = "Comparative analysis of the performance of commonly
available density functionals in the determination of
geometrical parameters for zinc complexes",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "16",
pages = "2752--2763",
month = dec,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21304",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:22 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Apr 2009",
}
@Article{Jimenez-Halla:2009:TAT,
author = "J. Oscar C. Jim{\'e}nez-Halla and Eduard Matito and
Llu{\'i}s Blancafort and Juvencio Robles and Miquel
Sol{\`a}",
title = "Tuning aromaticity in trigonal alkaline earth metal
clusters and their alkali metal salts",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "16",
pages = "2764--2776",
month = dec,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21291",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:22 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
note = "See erratum \cite{Jimenez-Halla:2011:ETA}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 Apr 2009",
}
@Article{Kritayakornupong:2009:SDP,
author = "Chinapong Kritayakornupong",
title = "Structural and dynamical properties of the {V$^{3+}$}
ion in dilute aqueous solution: an ab initio {QM\slash
MM} molecular dynamics simulation",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "16",
pages = "2777--2783",
month = dec,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21278",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:22 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "30 Apr 2009",
}
@Article{Bickelhaupt:2009:BRB,
author = "F. Matthias Bickelhaupt",
title = "Book Review: {{\booktitle{A chemist's guide to valence
bond theory}}, by Sason S. Shaik and Philippe C.
Hiberty, John Wiley \& Sons, Inc., Hoboken, New Jersey,
2008, 311 pp. ISBN-10 0-470-03735-0}",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "16",
pages = "2784--2784",
month = dec,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21242",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:22 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "20 Apr 2009",
}
@Article{Morris:2009:AAA,
author = "Garrett M. Morris and Ruth Huey and William Lindstrom
and Michel F. Sanner and Richard K. Belew and David S.
Goodsell and Arthur J. Olson",
title = "{AutoDock4} and {AutoDockTools4}: {Automated} docking
with selective receptor flexibility",
journal = j-J-COMPUT-CHEM,
volume = "30",
number = "16",
pages = "2785--2791",
month = dec,
year = "2009",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21256",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:22 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Apr 2009",
}
@Article{Jimenez-Halla:2011:ETA,
author = "J. Oscar C. Jim{\'e}nez-Halla and Eduard Matito and
Llu{\'i}s Blancafort and Juvencio Robles and Miquel
Sol{\`a}",
title = "Erratum: {Tuning aromaticity in trigonal alkaline
earth metal clusters and their alkali metal salts}",
journal = j-J-COMPUT-CHEM,
volume = "32",
number = "2",
pages = "372--373",
day = "30",
month = jan,
year = "2011",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21672",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:55:30 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
note = "See \cite{Jimenez-Halla:2009:TAT}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "4 Nov 2010",
}
@Article{Bondesson:2012:EBS,
author = "Laban Bondesson and Elias Rudberg and Yi Luo and
Pawe{\l} Sa{\l}ek",
title = "Erratum: {``Basis set dependence of solute--solvent
interaction energy of benzene in water: a HF\slash DFT
study''}",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "3",
pages = "354--354",
day = "30",
month = jan,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.21977",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:03 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
note = "See \cite{Bondesson:2008:BSD}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "22 Nov 2011",
remark = "Correction applied to author line in online article.",
}
@Article{Heringer:2012:EAE,
author = "D. Heringer and T. A. Niehaus and M. Wanko and Th.
Frauenheim",
title = "Erratum: {``Analytical excited state forces for the
time-dependent density-functional tight-binding
method'' [J. Comp. Chem. {\bf 28}, 2589]}",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "5",
pages = "593--593",
day = "15",
month = feb,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22916",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:04 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
note = "See \cite{Heringer:2007:AES}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "27 Dec 2011",
}
@Article{vanLenthe:2012:LEE,
author = "J. H. van Lenthe and H. B. Broer-Braam and Z. Rashid",
title = "Letters to the Editor: On the efficiency of {VBSCF}
algorithms, a comment on {``An efficient algorithm for
energy gradients and orbital optimization in valence
bond theory''}",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "8",
pages = "911--913",
day = "30",
month = mar,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22924",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:05 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
note = "See \cite{Song:2009:EAE}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "25 Jan 2012",
}
@Article{Wu:2012:LER,
author = "Wei Wu and Yirong Mo",
title = "Letters to the Editor: Reply to comment on the paper
{``An Efficient Algorithm for Energy Gradients and
Orbital Optimization in Valence Bond Theory''}",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "8",
pages = "914--915",
day = "30",
month = mar,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.22923",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:05 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "1 Feb 2012",
}
@Article{Jorgensen:2012:LEC,
author = "Kameron R. Jorgensen and Angela K. Wilson",
title = "Letters to the Editor: Comment on the paper
{``Extensive Theoretical Studies of a New Energetic
Material: Tetrazino-Tetrazine-Tetraoxide (TTTO)'' by
Xinli Song, Jicun Li, Hua Hou, and Baoshan Wang}",
journal = j-J-COMPUT-CHEM,
volume = "33",
number = "24",
pages = "1967--1968",
day = "15",
month = sep,
year = "2012",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23015",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Sat Dec 1 12:11:09 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib",
note = "See \cite{Song:2009:ETS}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "28 May 2012",
}
@Article{Chen:2013:EPR,
author = "M. E. Chen and W. Yang",
title = "Erratum: {On-the-path random walk sampling for
efficient optimization of minimum free energy path}",
journal = j-J-COMPUT-CHEM,
volume = "34",
number = "27",
pages = "2400--2400",
day = "15",
month = oct,
year = "2013",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.23411",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Wed Nov 13 14:32:50 MST 2013",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2010.bib;
http://www3.interscience.wiley.com/journalfinder.html",
note = "See \cite{Chen:2009:PRW}.",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "14 Aug 2013",
}
@Book{Shaik:2008:CGV,
author = "Sason S. Shaik and Philippe C. Hiberty",
title = "A Chemist's Guide to Valence Bond Theory",
publisher = pub-WI,
address = pub-WI:adr,
pages = "xiv + 316",
year = "2008",
ISBN = "0-470-03735-0 (hardcover)",
ISBN-13 = "978-0-470-03735-5 (hardcover)",
LCCN = "QD469 .S48 2008",
bibdate = "Fri Nov 30 18:19:29 MST 2012",
bibsource = "http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib;
z3950.loc.gov:7090/Voyager",
URL = "http://www.loc.gov/catdir/enhancements/fy0745/2007040432-d.html;
http://www.loc.gov/catdir/enhancements/fy0801/2007040432-t.html;
http://www.loc.gov/catdir/enhancements/fy0806/2007040432-b.html",
acknowledgement = ack-nhfb,
subject = "Valence (Theoretical chemistry)",
}
@Book{Young:2011:CCP,
author = "David C. Young",
title = "Computational Chemistry: a Practical Guide for
Applying Techniques to Real-World Problems",
publisher = pub-WILEY,
address = pub-WILEY:adr,
pages = "xxiv + 381",
year = "2011",
ISBN = "0-470-88008-2",
ISBN-13 = "978-0-470-88008-1",
LCCN = "QD39.3.M3",
bibdate = "Fri Nov 30 07:35:54 MST 2012",
bibsource = "fsz3950.oclc.org:210/WorldCat;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
tableofcontents = "BASIC TOPICS. Fundamental Principles \\
Ab initio Methods \\
Semiempirical Methods \\
Density Functional Theory \\
Molecular Mechanics \\
Molecular Dynamics and Monte Carlo Simulations \\
Predicting Molecular Geometry \\
Constructing a Z-Matrix \\
Using Existing Basis Sets \\
Molecular Vibrations \\
Population Analysis \\
Other Chemical Properties \\
The Importance of Symmetry \\
Efficient Use of Computer Resources \\
How to Conduct a Computational Research Project \\
ADVANCED TOPICS. Finding Transition Structures \\
Reaction Coordinates \\
Reaction Rates \\
Potential Energy Surfaces \\
Conformation Searching \\
Fixing Self-Consistent Field Convergence Problems \\
QM/MM. Solvation \\
Electronic Excited States \\
Size Consistency \\
Spin Contamination \\
Basis Set Customization \\
Force Field Customization \\
Structure \\
Property Relationships \\
Computing NMR Chemical Shifts \\
Nonlinear Optical Properties \\
Relativistic Effects \\
Band Structures \\
Mesoscale Methods \\
Synthesis Route Prediction \\
APPLICATIONS. The Computational Chemist's View of the
Periodic Table \\
Biomolecules \\
Simulating Liquids \\
Polymers \\
Solids and Surfaces \\
Appendix: Software Packages \\
Appendix 1: Integrated Packages \\
Appendix 2: Ab initio and DFT Software \\
Appendix 3: Semiempirical Software \\
Appendix 4: Molecular Mechanics/Molecular
Dynamics/Monte Carlo Software \\
Appendix 5: Graphics Packages \\
Apendix 6: Special-purpose Programs",
}
@Proceedings{Lipkowitz:1999:RCC,
editor = "Kenny B. Lipkowitz and Donald B. Boyd",
booktitle = "{Reviews in Computational Chemistry}",
title = "{Reviews in Computational Chemistry}",
publisher = "Wiley-VCH",
address = "New York, NY, USA",
pages = "426",
year = "1999",
ISBN = "0-471-33135-X",
ISBN-13 = "978-0-471-33135-3",
LCCN = "????",
bibdate = "Fri Nov 30 07:32:53 MST 2012",
bibsource = "fsz3950.oclc.org:210/WorldCat;
http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib",
acknowledgement = ack-nhfb,
remark = "Papers. Held at the 211th National meeting of the
American Chemical Society. Also known as COMP.",
}
@Book{Schleyer:1998:ECC,
editor = "Paul von Ragu{\'e} Schleyer",
booktitle = "Encyclopedia of Computational Chemistry",
title = "Encyclopedia of Computational Chemistry",
publisher = pub-WILEY,
address = pub-WILEY:adr,
pages = "xxix + 3429 (5 volumes)",
year = "1998",
ISBN = "0-471-96588-X (hardback)",
ISBN-13 = "978-0-471-96588-6 (hardback)",
LCCN = "QD39.3.E46 E53 1998",
bibdate = "Fri Nov 30 07:28:51 MST 2012",
bibsource = "http://www.math.utah.edu/pub/tex/bib/jcomputchem2000.bib;
z3950.loc.gov:7090/Voyager",
URL = "http://www.loc.gov/catdir/description/wiley032/98037164.html",
acknowledgement = ack-nhfb,
subject = "Chemistry; Data processing; Encyclopedias; Computer
simulation",
tableofcontents = "v. 1. A-D \\
v. 2. E-L \\
v. 3. M-P \\
v. 4. Q-S \\
v. 5. \\
T-Z, Index",
}
