@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
