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@article{DBLP:journals/jcc/AhlrichsT02,
author = {Reinhart Ahlrichs and
Kakha Tsereteli},
title = {Efficient linear algebra routines for symmetric matrices stored in
packed form},
journal = {J. Comput. Chem.},
volume = {23},
number = {2},
pages = {306--309},
year = {2002},
url = {https://doi.org/10.1002/jcc.10027},
doi = {10.1002/JCC.10027},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/AhlrichsT02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Amatatsu02,
author = {Yoshiaki Amatatsu},
title = {Ab initio study on the electronic structures of styrene in the Franck-Condon
region},
journal = {J. Comput. Chem.},
volume = {23},
number = {9},
pages = {928--937},
year = {2002},
url = {https://doi.org/10.1002/jcc.10077},
doi = {10.1002/JCC.10077},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Amatatsu02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Amatatsu02a,
author = {Yoshiaki Amatatsu},
title = {Ab initio study on the photochemical behavior of styrene},
journal = {J. Comput. Chem.},
volume = {23},
number = {10},
pages = {950--956},
year = {2002},
url = {https://doi.org/10.1002/jcc.10078},
doi = {10.1002/JCC.10078},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Amatatsu02a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/AntonyGOHSB02,
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--lactamase studied
by polarizable molecular mechanics and quantum mechanics},
journal = {J. Comput. Chem.},
volume = {23},
number = {13},
pages = {1281--1296},
year = {2002},
url = {https://doi.org/10.1002/jcc.10111},
doi = {10.1002/JCC.10111},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/AntonyGOHSB02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/AuerHK02,
author = {Alexander A. Auer and
Trygve Helgaker and
Wim Klopper},
title = {Basis-set completeness profiles in two dimensions},
journal = {J. Comput. Chem.},
volume = {23},
number = {3},
pages = {420--425},
year = {2002},
url = {https://doi.org/10.1002/jcc.1169},
doi = {10.1002/JCC.1169},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/AuerHK02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/AutschbachSSSS02,
author = {Jochen Autschbach and
S. Siekierski and
M. Seth and
Peter 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. Comput. Chem.},
volume = {23},
number = {8},
pages = {804--813},
year = {2002},
url = {https://doi.org/10.1002/jcc.10060},
doi = {10.1002/JCC.10060},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/AutschbachSSSS02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BakerP02,
author = {Jon Baker and
Peter Pulay},
title = {An efficient parallel algorithm for the calculation of canonical {MP2}
energies},
journal = {J. Comput. Chem.},
volume = {23},
number = {12},
pages = {1150--1156},
year = {2002},
url = {https://doi.org/10.1002/jcc.10071},
doi = {10.1002/JCC.10071},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BakerP02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BallED02,
author = {Keith D. Ball and
Burak Erman and
Ken A. Dill},
title = {The elastic net algorithm and protein structure prediction},
journal = {J. Comput. Chem.},
volume = {23},
number = {1},
pages = {77--83},
year = {2002},
url = {https://doi.org/10.1002/jcc.1158},
doi = {10.1002/JCC.1158},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BallED02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BartheRDC02,
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-p8MTCP1: Comparison of molecular dynamics
simulations and multifield {NMR} relaxation data},
journal = {J. Comput. Chem.},
volume = {23},
number = {16},
pages = {1577--1586},
year = {2002},
url = {https://doi.org/10.1002/jcc.10114},
doi = {10.1002/JCC.10114},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BartheRDC02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BenziISB02,
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. Comput. Chem.},
volume = {23},
number = {3},
pages = {341--350},
year = {2002},
url = {https://doi.org/10.1002/jcc.10015},
doi = {10.1002/JCC.10015},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BenziISB02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Biegler-KonigS02,
author = {Friedrich Biegler{-}K{\"{o}}nig and
Jens Sch{\"{o}}nbohm},
title = {Update of the AIM2000-Program for atoms in molecules},
journal = {J. Comput. Chem.},
volume = {23},
number = {15},
pages = {1489--1494},
year = {2002},
url = {https://doi.org/10.1002/jcc.10085},
doi = {10.1002/JCC.10085},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Biegler-KonigS02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BobrowskiLOJO02,
author = {Maciej Bobrowski and
Adam Liwo and
Stanislaw Oldziej 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. Comput. Chem.},
volume = {23},
number = {11},
pages = {1076--1089},
year = {2002},
url = {https://doi.org/10.1002/jcc.10102},
doi = {10.1002/JCC.10102},
timestamp = {Sat, 09 Apr 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BobrowskiLOJO02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BruniLF02,
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. Comput. Chem.},
volume = {23},
number = {2},
pages = {222--236},
year = {2002},
url = {https://doi.org/10.1002/jcc.10004},
doi = {10.1002/JCC.10004},
timestamp = {Thu, 23 Sep 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BruniLF02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BuenkerWILK02,
author = {Robert J. Buenker and
J. L. Whitten and
E. I. Izgorodina and
Heinz{-}Peter Liebermann and
Daria B. Kokh},
title = {Use of exchange maximization to generate starting vectors for self-consistent
field calculations on metal cluster/adsorbate systems},
journal = {J. Comput. Chem.},
volume = {23},
number = {10},
pages = {943--949},
year = {2002},
url = {https://doi.org/10.1002/jcc.10094},
doi = {10.1002/JCC.10094},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BuenkerWILK02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BultinckAHMT02,
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. Comput. Chem.},
volume = {23},
number = {7},
pages = {746--754},
year = {2002},
url = {https://doi.org/10.1002/jcc.10081},
doi = {10.1002/JCC.10081},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BultinckAHMT02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/CaiLXC02,
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. Comput. Chem.},
volume = {23},
number = {2},
pages = {267--274},
year = {2002},
url = {https://doi.org/10.1002/jcc.10017},
doi = {10.1002/JCC.10017},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/CaiLXC02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/CaiS02,
author = {Wensheng Cai and
Xueguang Shao},
title = {A fast annealing evolutionary algorithm for global optimization},
journal = {J. Comput. Chem.},
volume = {23},
number = {4},
pages = {427--435},
year = {2002},
url = {https://doi.org/10.1002/jcc.10029},
doi = {10.1002/JCC.10029},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/CaiS02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/CalaminiciJKAS02,
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. Comput. Chem.},
volume = {23},
number = {2},
pages = {291--297},
year = {2002},
url = {https://doi.org/10.1002/jcc.10006},
doi = {10.1002/JCC.10006},
timestamp = {Tue, 21 Mar 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/CalaminiciJKAS02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Carpenter02,
author = {John E. Carpenter},
title = {Computation of pressure components due to Class {II} force fields},
journal = {J. Comput. Chem.},
volume = {23},
number = {6},
pages = {667--672},
year = {2002},
url = {https://doi.org/10.1002/jcc.10070},
doi = {10.1002/JCC.10070},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Carpenter02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/CarpenterCWH02,
author = {John E. Carpenter and
Alan Christoffels and
Yael Weinbach and
Winston A. Hide},
title = {Assessment of the parallelization approach of d2{\_}cluster for high-performance
sequence clustering},
journal = {J. Comput. Chem.},
volume = {23},
number = {7},
pages = {755--757},
year = {2002},
url = {https://doi.org/10.1002/jcc.10025},
doi = {10.1002/JCC.10025},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/CarpenterCWH02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/CastanoPFL02,
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. Comput. Chem.},
volume = {23},
number = {7},
pages = {732--736},
year = {2002},
url = {https://doi.org/10.1002/jcc.10013},
doi = {10.1002/JCC.10013},
timestamp = {Sun, 25 Jul 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/CastanoPFL02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ChaumontW02,
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. Comput. Chem.},
volume = {23},
number = {16},
pages = {1532--1543},
year = {2002},
url = {https://doi.org/10.1002/jcc.10099},
doi = {10.1002/JCC.10099},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ChaumontW02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ChenYM02,
author = {I{-}Jen Chen and
Daxu Yin and
Alexander D. MacKerell Jr.},
title = {Combined ab initio/empirical approach for optimization of Lennard-Jones
parameters for polar-neutral compounds},
journal = {J. Comput. Chem.},
volume = {23},
number = {2},
pages = {199--213},
year = {2002},
url = {https://doi.org/10.1002/jcc.1166},
doi = {10.1002/JCC.1166},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ChenYM02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ChengDDELM02,
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. Comput. Chem.},
volume = {23},
number = {1},
pages = {172--183},
year = {2002},
url = {https://doi.org/10.1002/jcc.1164},
doi = {10.1002/JCC.1164},
timestamp = {Sat, 09 Apr 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ChengDDELM02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/CombaR02,
author = {Peter Comba and
Rainer Remenyi},
title = {A new molecular mechanics force field for the oxidized form of blue
copper proteins},
journal = {J. Comput. Chem.},
volume = {23},
number = {7},
pages = {697--705},
year = {2002},
url = {https://doi.org/10.1002/jcc.10084},
doi = {10.1002/JCC.10084},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/CombaR02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Constans02,
author = {Pere Constans},
title = {Linear scaling approaches to quantum macromolecular similarity: Evaluating
the similarity function},
journal = {J. Comput. Chem.},
volume = {23},
number = {14},
pages = {1305--1313},
year = {2002},
url = {https://doi.org/10.1002/jcc.10140},
doi = {10.1002/JCC.10140},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Constans02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/DallosLMHQ02,
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 {S0} surface of {H2CO} and the {T1} and {T2} surfaces
of acetylene},
journal = {J. Comput. Chem.},
volume = {23},
number = {5},
pages = {576--583},
year = {2002},
url = {https://doi.org/10.1002/jcc.10054},
doi = {10.1002/JCC.10054},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/DallosLMHQ02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/DaviesGHR02,
author = {E. Keith Davies and
Meir Glick and
Karl N. Harrison and
W. Graham Richards},
title = {Pattern recognition and massively distributed computing},
journal = {J. Comput. Chem.},
volume = {23},
number = {16},
pages = {1544--1550},
year = {2002},
url = {https://doi.org/10.1002/jcc.10107},
doi = {10.1002/JCC.10107},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/DaviesGHR02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/DavilaC02,
author = {Liliana Y. A. D{\'{a}}vila and
Mar{\'{\i}}lia J. Caldas},
title = {Applicability of {MNDO} techniques {AM1} and {PM3} to ring-structured
polymers},
journal = {J. Comput. Chem.},
volume = {23},
number = {12},
pages = {1135--1142},
year = {2002},
url = {https://doi.org/10.1002/jcc.10103},
doi = {10.1002/JCC.10103},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/DavilaC02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/DennisV02,
author = {Sheldon Dennis and
Sandor Vajda},
title = {Semiglobal simplex optimization and its application to determining
the preferred solvation sites of proteins},
journal = {J. Comput. Chem.},
volume = {23},
number = {3},
pages = {319--334},
year = {2002},
url = {https://doi.org/10.1002/jcc.10026},
doi = {10.1002/JCC.10026},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/DennisV02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/DerepasSBDM02,
author = {A.{-}L. Derepas and
J.{-}M. Soudan and
Val{\'{e}}rie Brenner and
Jean{-}Pierre Dognon and
Ph. Milli{\'{e}}},
title = {Can we understand the different coordinations and structures of closed-shell
metal cation-water clusters?},
journal = {J. Comput. Chem.},
volume = {23},
number = {10},
pages = {1013--1030},
year = {2002},
url = {https://doi.org/10.1002/jcc.10063},
doi = {10.1002/JCC.10063},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/DerepasSBDM02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/DominyBB02,
author = {Brian N. Dominy and
Charles L. Brooks III},
title = {Identifying native-like protein structures using physics-based potentials},
journal = {J. Comput. Chem.},
volume = {23},
number = {1},
pages = {147--160},
year = {2002},
url = {https://doi.org/10.1002/jcc.10018},
doi = {10.1002/JCC.10018},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/DominyBB02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/DorukerJB02,
author = {Pemra Doruker and
Robert L. Jernigan and
Ivet Bahar},
title = {Dynamics of large proteins through hierarchical levels of coarse-grained
structures},
journal = {J. Comput. Chem.},
volume = {23},
number = {1},
pages = {119--127},
year = {2002},
url = {https://doi.org/10.1002/jcc.1160},
doi = {10.1002/JCC.1160},
timestamp = {Mon, 05 Feb 2024 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/DorukerJB02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Dyall02,
author = {Kenneth G. Dyall},
title = {A systematic sequence of relativistic approximations},
journal = {J. Comput. Chem.},
volume = {23},
number = {8},
pages = {786--793},
year = {2002},
url = {https://doi.org/10.1002/jcc.10048},
doi = {10.1002/JCC.10048},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Dyall02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Eijck02,
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. Comput. Chem.},
volume = {23},
number = {4},
pages = {456--462},
year = {2002},
url = {https://doi.org/10.1002/jcc.10042},
doi = {10.1002/JCC.10042},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Eijck02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ExnerKB02,
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. Comput. Chem.},
volume = {23},
number = {12},
pages = {1176--1187},
year = {2002},
url = {https://doi.org/10.1002/jcc.10086},
doi = {10.1002/JCC.10086},
timestamp = {Mon, 05 Feb 2024 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/ExnerKB02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ExnerKB02a,
author = {Thomas E. Exner and
Matthias Keil and
J{\"{u}}rgen Brickmann},
title = {Pattern recognition strategies for molecular surfaces. {II.} Surface
complementarity},
journal = {J. Comput. Chem.},
volume = {23},
number = {12},
pages = {1188--1197},
year = {2002},
url = {https://doi.org/10.1002/jcc.10087},
doi = {10.1002/JCC.10087},
timestamp = {Mon, 05 Feb 2024 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/ExnerKB02a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/FattebertG02,
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. Comput. Chem.},
volume = {23},
number = {6},
pages = {662--666},
year = {2002},
url = {https://doi.org/10.1002/jcc.10069},
doi = {10.1002/JCC.10069},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/FattebertG02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/FerreAR02,
author = {Nicolas Ferr{\'{e}} and
Xavier Assfeld and
Jean{-}Louis Rivail},
title = {Specific force field parameters determination for the hybrid ab initio
{QM/MM} {LSCF} method},
journal = {J. Comput. Chem.},
volume = {23},
number = {6},
pages = {610--624},
year = {2002},
url = {https://doi.org/10.1002/jcc.10058},
doi = {10.1002/JCC.10058},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/FerreAR02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Field02,
author = {Martin J. Field},
title = {Simulating enzyme reactions: Challenges and perspectives},
journal = {J. Comput. Chem.},
volume = {23},
number = {1},
pages = {48--58},
year = {2002},
url = {https://doi.org/10.1002/jcc.1156},
doi = {10.1002/JCC.1156},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Field02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/FraderaS02,
author = {Xavier Fradera and
Miquel Sol{\`{a}}},
title = {Electron localization and delocalization in open-shell molecules},
journal = {J. Comput. Chem.},
volume = {23},
number = {14},
pages = {1347--1356},
year = {2002},
url = {https://doi.org/10.1002/jcc.10141},
doi = {10.1002/JCC.10141},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/FraderaS02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GallicchioZL02,
author = {Emilio Gallicchio and
Linda Yu Zhang and
Ronald M. Levy},
title = {The {SGB/NP} hydration free energy model based on the surface generalized
born solvent reaction field and novel nonpolar hydration free energy
estimators},
journal = {J. Comput. Chem.},
volume = {23},
number = {5},
pages = {517--529},
year = {2002},
url = {https://doi.org/10.1002/jcc.10045},
doi = {10.1002/JCC.10045},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/GallicchioZL02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Garcia-HernandezLKMR02,
author = {Maite Garc{\'{\i}}a{-}Hern{\'{a}}ndez and
Christa Lauterbach and
Sven Kr{\"{u}}ger and
Alexei V. Matveev and
Notker R{\"{o}}sch},
title = {Comparative study of relativistic density functional methods applied
to actinide species AcO22+ and AcF6 for Ac = U, Np},
journal = {J. Comput. Chem.},
volume = {23},
number = {8},
pages = {834--846},
year = {2002},
url = {https://doi.org/10.1002/jcc.10056},
doi = {10.1002/JCC.10056},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Garcia-HernandezLKMR02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GolebiowskiLR02,
author = {J{\'{e}}r{\^{o}}me Golebiowski and
V{\'{e}}ronique Lamare and
Manuel F. Ruiz{-}L{\'{o}}pez},
title = {Rb+/Cs+ selectivity of benzo and tribenzo derivatives of the 21C7
crown ether. {A} density functional study},
journal = {J. Comput. Chem.},
volume = {23},
number = {7},
pages = {724--731},
year = {2002},
url = {https://doi.org/10.1002/jcc.1173},
doi = {10.1002/JCC.1173},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/GolebiowskiLR02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GomesC02,
author = {Andr{\'{e}} Severo Pereira Gomes and
Rog{\'{e}}rio Custodio},
title = {Exact Gaussian expansions of Slater-type atomic orbitals},
journal = {J. Comput. Chem.},
volume = {23},
number = {10},
pages = {1007--1012},
year = {2002},
url = {https://doi.org/10.1002/jcc.10090},
doi = {10.1002/JCC.10090},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/GomesC02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GoncalvesS02,
author = {Paulo Fernando Bruno Gon{\c{c}}alves and
Hubert Stassen},
title = {New approach to free energy of solvation applying continuum models
to molecular dynamics simulation},
journal = {J. Comput. Chem.},
volume = {23},
number = {7},
pages = {706--714},
year = {2002},
url = {https://doi.org/10.1002/jcc.10076},
doi = {10.1002/JCC.10076},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/GoncalvesS02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GreeneB02,
author = {Katherine R. Greene and
Kyle A. Beran},
title = {Isomers of {C20:} An energy profile},
journal = {J. Comput. Chem.},
volume = {23},
number = {9},
pages = {938--942},
year = {2002},
url = {https://doi.org/10.1002/jcc.10096},
doi = {10.1002/JCC.10096},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/GreeneB02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GuvenchWSKS02,
author = {Olgun Guvench and
J{\"{o}}rg Weiser and
Peter S. Shenkin and
Istv{\'{a}}n Kolossv{\'{a}}ry and
W. Clark Still},
title = {Application of the frozen atom approximation to the {GB/SA} continuum
model for solvation free energy},
journal = {J. Comput. Chem.},
volume = {23},
number = {2},
pages = {214--221},
year = {2002},
url = {https://doi.org/10.1002/jcc.1167},
doi = {10.1002/JCC.1167},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/GuvenchWSKS02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/HardinEPLW02,
author = {Corey Hardin and
Michael P. Eastwood and
Michael C. Prentiss and
Zaida Luthey{-}Schulten and
Peter G. Wolynes},
title = {Folding funnels: The key to robust protein structure prediction},
journal = {J. Comput. Chem.},
volume = {23},
number = {1},
pages = {138--146},
year = {2002},
url = {https://doi.org/10.1002/jcc.1162},
doi = {10.1002/JCC.1162},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/HardinEPLW02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/HelalYA02,
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 {C3H7X} where {X} = F, Cl, and Br},
journal = {J. Comput. Chem.},
volume = {23},
number = {10},
pages = {966--976},
year = {2002},
url = {https://doi.org/10.1002/jcc.10047},
doi = {10.1002/JCC.10047},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/HelalYA02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/HenchmanM02,
author = {Richard H. Henchman and
James Andrew McCammon},
title = {Extracting hydration sites around proteins from explicit water simulations},
journal = {J. Comput. Chem.},
volume = {23},
number = {9},
pages = {861--869},
year = {2002},
url = {https://doi.org/10.1002/jcc.10074},
doi = {10.1002/JCC.10074},
timestamp = {Tue, 21 Mar 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/HenchmanM02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/HigoN02,
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. Comput. Chem.},
volume = {23},
number = {14},
pages = {1323--1336},
year = {2002},
url = {https://doi.org/10.1002/jcc.10100},
doi = {10.1002/JCC.10100},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/HigoN02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/HirschQ02,
author = {Michael Hirsch and
Wolfgang Quapp},
title = {Improved {RGF} method to find saddle points},
journal = {J. Comput. Chem.},
volume = {23},
number = {9},
pages = {887--894},
year = {2002},
url = {https://doi.org/10.1002/jcc.10088},
doi = {10.1002/JCC.10088},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/HirschQ02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/HoriDOOT02,
author = {Kenzi Hori and
Nobumitsu Dou and
Katsuhiko Okano and
Ai Ohgami and
Hiroshi Tsukube},
title = {Stable conformations of 12-crown-O3N and its Li+ complex in aqueous
solution},
journal = {J. Comput. Chem.},
volume = {23},
number = {13},
pages = {1226--1235},
year = {2002},
url = {https://doi.org/10.1002/jcc.10110},
doi = {10.1002/JCC.10110},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/HoriDOOT02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/HuoMK02,
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. Comput. Chem.},
volume = {23},
number = {1},
pages = {15--27},
year = {2002},
url = {https://doi.org/10.1002/jcc.1153},
doi = {10.1002/JCC.1153},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/HuoMK02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/IdaME02,
author = {Tomonori Ida and
Motohiro Mizuno and
Kazunaka Endo},
title = {Electronic state of small and large cavities for methane hydrate},
journal = {J. Comput. Chem.},
volume = {23},
number = {11},
pages = {1071--1075},
year = {2002},
url = {https://doi.org/10.1002/jcc.10095},
doi = {10.1002/JCC.10095},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/IdaME02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/IkegamiI02,
author = {Tsutomu Ikegami and
Suehiro Iwata},
title = {Spectral density calculation by using the Chebyshev expansion},
journal = {J. Comput. Chem.},
volume = {23},
number = {2},
pages = {310--318},
year = {2002},
url = {https://doi.org/10.1002/jcc.10010},
doi = {10.1002/JCC.10010},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/IkegamiI02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Ishida02,
author = {Kazuhiro Ishida},
title = {Accompanying coordinate expansion formulas derived with the solid
harmonic gradient},
journal = {J. Comput. Chem.},
volume = {23},
number = {3},
pages = {378--393},
year = {2002},
url = {https://doi.org/10.1002/jcc.10016},
doi = {10.1002/JCC.10016},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Ishida02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/JacqueminCADO02,
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. Comput. Chem.},
volume = {23},
number = {15},
pages = {1430--1444},
year = {2002},
url = {https://doi.org/10.1002/jcc.10146},
doi = {10.1002/JCC.10146},
timestamp = {Thu, 18 Apr 2024 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/JacqueminCADO02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/JakalianJB02,
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. Comput. Chem.},
volume = {23},
number = {16},
pages = {1623--1641},
year = {2002},
url = {https://doi.org/10.1002/jcc.10128},
doi = {10.1002/JCC.10128},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/JakalianJB02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/JaqamanO02,
author = {Khuloud Jaqaman and
Peter J. Ortoleva},
title = {New space warping method for the simulation of large-scale macromolecular
conformational changes},
journal = {J. Comput. Chem.},
volume = {23},
number = {4},
pages = {484--491},
year = {2002},
url = {https://doi.org/10.1002/jcc.10040},
doi = {10.1002/JCC.10040},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/JaqamanO02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/JayaramMDDB02,
author = {B. Jayaram and
K. McConnell and
Surjit B. Dixit and
A. Das and
David 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. Comput. Chem.},
volume = {23},
number = {1},
pages = {1--14},
year = {2002},
url = {https://doi.org/10.1002/jcc.10009},
doi = {10.1002/JCC.10009},
timestamp = {Tue, 29 Dec 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/JayaramMDDB02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/JiangARM02,
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. Comput. Chem.},
volume = {23},
number = {13},
pages = {1220--1225},
year = {2002},
url = {https://doi.org/10.1002/jcc.10115},
doi = {10.1002/JCC.10115},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/JiangARM02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KahnB02,
author = {Kalju Kahn and
Thomas C. Bruice},
title = {Parameterization of {OPLS-AA} force field for the conformational analysis
of macrocyclic polyketides},
journal = {J. Comput. Chem.},
volume = {23},
number = {10},
pages = {977--996},
year = {2002},
url = {https://doi.org/10.1002/jcc.10051},
doi = {10.1002/JCC.10051},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KahnB02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KairysG02,
author = {Visvaldas Kairys and
Michael K. Gilson},
title = {Enhanced docking with the mining minima optimizer: Acceleration and
side-chain flexibility},
journal = {J. Comput. Chem.},
volume = {23},
number = {16},
pages = {1656--1670},
year = {2002},
url = {https://doi.org/10.1002/jcc.10168},
doi = {10.1002/JCC.10168},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KairysG02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KalatMH02,
author = {Sam Kalat and
Geoffrey 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. Comput. Chem.},
volume = {23},
number = {1},
pages = {184--188},
year = {2002},
url = {https://doi.org/10.1002/jcc.10021},
doi = {10.1002/JCC.10021},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KalatMH02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KamierkiewiczLS02,
author = {Rajmund Kazmierkiewicz and
Adam Liwo and
Harold A. Scheraga},
title = {Energy-based reconstruction of a protein backbone from its -carbon
trace by a Monte-Carlo method},
journal = {J. Comput. Chem.},
volume = {23},
number = {7},
pages = {715--723},
year = {2002},
url = {https://doi.org/10.1002/jcc.10068},
doi = {10.1002/JCC.10068},
timestamp = {Sat, 09 Apr 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KamierkiewiczLS02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KaminskiSBFCMZH02,
author = {George A. Kaminski and
Harry A. Stern and
Bruce 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. Comput. Chem.},
volume = {23},
number = {16},
pages = {1515--1531},
year = {2002},
url = {https://doi.org/10.1002/jcc.10125},
doi = {10.1002/JCC.10125},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/KaminskiSBFCMZH02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KauppRMASM02,
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. Comput. Chem.},
volume = {23},
number = {8},
pages = {794--803},
year = {2002},
url = {https://doi.org/10.1002/jcc.10049},
doi = {10.1002/JCC.10049},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KauppRMASM02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KimWKKLK02,
author = {Chang Kon Kim and
Hongok 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. Comput. Chem.},
volume = {23},
number = {5},
pages = {584},
year = {2002},
url = {https://doi.org/10.1002/jcc.1172},
doi = {10.1002/JCC.1172},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KimWKKLK02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KinoshitaS02,
author = {Masahiro Kinoshita and
Yoshiki Sugai},
title = {Methodology of predicting approximate shapes and size distribution
of micelles: Illustration for simple models},
journal = {J. Comput. Chem.},
volume = {23},
number = {15},
pages = {1445--1455},
year = {2002},
url = {https://doi.org/10.1002/jcc.10144},
doi = {10.1002/JCC.10144},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KinoshitaS02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KlamtEHBB02,
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. Comput. Chem.},
volume = {23},
number = {2},
pages = {275--281},
year = {2002},
url = {https://doi.org/10.1002/jcc.1168},
doi = {10.1002/JCC.1168},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KlamtEHBB02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Klein02,
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. Comput. Chem.},
volume = {23},
number = {6},
pages = {585--599},
year = {2002},
url = {https://doi.org/10.1002/jcc.10053},
doi = {10.1002/JCC.10053},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Klein02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KleinschmidtTM02,
author = {Martin Kleinschmidt and
J{\"{o}}rg Tatchen and
Christel M. Marian},
title = {Spin-orbit coupling of {DFT/MRCI} wavefunctions: Method, test calculations,
and application to thiophene},
journal = {J. Comput. Chem.},
volume = {23},
number = {8},
pages = {824--833},
year = {2002},
url = {https://doi.org/10.1002/jcc.10064},
doi = {10.1002/JCC.10064},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KleinschmidtTM02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KlepeisF02,
author = {John L. Klepeis and
Christodoulos A. Floudas},
title = {Ab initio prediction of helical segments in polypeptides},
journal = {J. Comput. Chem.},
volume = {23},
number = {2},
pages = {245--266},
year = {2002},
url = {https://doi.org/10.1002/jcc.10002},
doi = {10.1002/JCC.10002},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KlepeisF02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KlimovT02,
author = {D. K. Klimov and
D. Thirumalai},
title = {Is there a unique melting temperature for two-state proteins?},
journal = {J. Comput. Chem.},
volume = {23},
number = {1},
pages = {161--165},
year = {2002},
url = {https://doi.org/10.1002/jcc.10005},
doi = {10.1002/JCC.10005},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KlimovT02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KoF02,
author = {Gwon Hee Ko and
William H. Fink},
title = {Rapidly converging lattice sums for nonelectrostatic interactions},
journal = {J. Comput. Chem.},
volume = {23},
number = {4},
pages = {477--483},
year = {2002},
url = {https://doi.org/10.1002/jcc.10031},
doi = {10.1002/JCC.10031},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KoF02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KonyDSG02,
author = {David B. Kony and
Wolfgang Damm and
Serge Stoll and
Wilfred F. van Gunsteren},
title = {An improved {OPLS-AA} force field for carbohydrates},
journal = {J. Comput. Chem.},
volume = {23},
number = {15},
pages = {1416--1429},
year = {2002},
url = {https://doi.org/10.1002/jcc.10139},
doi = {10.1002/JCC.10139},
timestamp = {Tue, 20 Oct 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KonyDSG02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KrugerS02,
author = {Thomas Kr{\"{u}}ger and
Alexander F. Sax},
title = {Oligovalent link atoms in embedding calculations},
journal = {J. Comput. Chem.},
volume = {23},
number = {3},
pages = {371--377},
year = {2002},
url = {https://doi.org/10.1002/jcc.10007},
doi = {10.1002/JCC.10007},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KrugerS02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KuttelBN02,
author = {Michelle Kuttel and
John 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. Comput. Chem.},
volume = {23},
number = {13},
pages = {1236--1243},
year = {2002},
url = {https://doi.org/10.1002/jcc.10119},
doi = {10.1002/JCC.10119},
timestamp = {Thu, 19 Oct 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KuttelBN02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LangellaRICB02,
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/continuum
solvent model},
journal = {J. Comput. Chem.},
volume = {23},
number = {6},
pages = {650--661},
year = {2002},
url = {https://doi.org/10.1002/jcc.10065},
doi = {10.1002/JCC.10065},
timestamp = {Thu, 23 Jun 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LangellaRICB02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LeonZA02,
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. Comput. Chem.},
volume = {23},
number = {7},
pages = {685--696},
year = {2002},
url = {https://doi.org/10.1002/jcc.10062},
doi = {10.1002/JCC.10062},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LeonZA02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LiH02,
author = {Xiang{-}Yuan Li and
Chun{-}Xiu Hu},
title = {Theoretical investigation of electron transfer transition in tetracyanoethylene-contained
organic complexes},
journal = {J. Comput. Chem.},
volume = {23},
number = {9},
pages = {874--886},
year = {2002},
url = {https://doi.org/10.1002/jcc.10079},
doi = {10.1002/JCC.10079},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LiH02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LiLXS02,
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 GeHn/GeHn-
(n = 0-4) and Ge2Hn/Ge2Hn- (n = 0-6)},
journal = {J. Comput. Chem.},
volume = {23},
number = {16},
pages = {1642--1655},
year = {2002},
url = {https://doi.org/10.1002/jcc.10397},
doi = {10.1002/JCC.10397},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LiLXS02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LiMJ02,
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. Comput. Chem.},
volume = {23},
number = {2},
pages = {237--244},
year = {2002},
url = {https://doi.org/10.1002/jcc.10003},
doi = {10.1002/JCC.10003},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LiMJ02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LiaoS02,
author = {Meng{-}Sheng Liao and
Steve Scheiner},
title = {Comparative study of metal-porphyrins, -porphyrazines, and -phthalocyanines},
journal = {J. Comput. Chem.},
volume = {23},
number = {15},
pages = {1391--1403},
year = {2002},
url = {https://doi.org/10.1002/jcc.10142},
doi = {10.1002/JCC.10142},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LiaoS02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LinLW02,
author = {Jin{-}Qiu Lin and
Shi{-}Wei Luo and
Yun{-}Dong Wu},
title = {Theoretical study of sheets formed by -peptides},
journal = {J. Comput. Chem.},
volume = {23},
number = {16},
pages = {1551--1558},
year = {2002},
url = {https://doi.org/10.1002/jcc.10136},
doi = {10.1002/JCC.10136},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LinLW02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LiuDTFS02,
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 1CHCl + {NO} reaction},
journal = {J. Comput. Chem.},
volume = {23},
number = {6},
pages = {625--649},
year = {2002},
url = {https://doi.org/10.1002/jcc.10057},
doi = {10.1002/JCC.10057},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LiuDTFS02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LiuDTFS02a,
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 3CH2 + {NO2} reaction},
journal = {J. Comput. Chem.},
volume = {23},
number = {11},
pages = {1031--1044},
year = {2002},
url = {https://doi.org/10.1002/jcc.10075},
doi = {10.1002/JCC.10075},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LiuDTFS02a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LiuF02,
author = {Wenjian Liu and
Robert Franke},
title = {Comprehensive relativistic ab initio and density functional theory
studies on PtH, PtF, PtCl, and Pt(NH3)2Cl2},
journal = {J. Comput. Chem.},
volume = {23},
number = {5},
pages = {564--575},
year = {2002},
url = {https://doi.org/10.1002/jcc.10030},
doi = {10.1002/JCC.10030},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LiuF02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LuSY02,
author = {Qingzhang Lu and
Guo{-}Li Shen and
Ru{-}Qin Yu},
title = {Genetic training of network using chaos concept: Application to {QSAR}
studies of vibration modes of tetrahedral halides},
journal = {J. Comput. Chem.},
volume = {23},
number = {14},
pages = {1357--1365},
year = {2002},
url = {https://doi.org/10.1002/jcc.10149},
doi = {10.1002/JCC.10149},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LuSY02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LuoDG02,
author = {Ray Luo and
Laurent David and
Michael K. Gilson},
title = {Accelerated Poisson-Boltzmann calculations for static and dynamic
systems},
journal = {J. Comput. Chem.},
volume = {23},
number = {13},
pages = {1244--1253},
year = {2002},
url = {https://doi.org/10.1002/jcc.10120},
doi = {10.1002/JCC.10120},
timestamp = {Mon, 24 Apr 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LuoDG02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MallikML02,
author = {Buddhadeb Mallik and
Art{\"{e}}m E. Masunov and
Themis Lazaridis},
title = {Distance and exposure dependent effective dielectric function},
journal = {J. Comput. Chem.},
volume = {23},
number = {11},
pages = {1090--1099},
year = {2002},
url = {https://doi.org/10.1002/jcc.10104},
doi = {10.1002/JCC.10104},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MallikML02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MarkN02,
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. Comput. Chem.},
volume = {23},
number = {13},
pages = {1211--1219},
year = {2002},
url = {https://doi.org/10.1002/jcc.10117},
doi = {10.1002/JCC.10117},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MarkN02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MarsalR02,
author = {Philippe Marsal and
Michel Roche},
title = {Variational treatment of the vibrational Hamiltonian for {NH3} and
{H2NO}},
journal = {J. Comput. Chem.},
volume = {23},
number = {5},
pages = {541--547},
year = {2002},
url = {https://doi.org/10.1002/jcc.10033},
doi = {10.1002/JCC.10033},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MarsalR02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MassovaK02,
author = {Irina Massova and
Peter A. Kollman},
title = {pKa, MM, and {QM} studies of mechanisms of -lactamases and penicillin-binding
proteins: Acylation step},
journal = {J. Comput. Chem.},
volume = {23},
number = {16},
pages = {1559--1576},
year = {2002},
url = {https://doi.org/10.1002/jcc.10129},
doi = {10.1002/JCC.10129},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MassovaK02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Meirovitch02,
author = {Hagai Meirovitch},
title = {Polymer collapse, protein folding, and the percolation threshold},
journal = {J. Comput. Chem.},
volume = {23},
number = {1},
pages = {166--171},
year = {2002},
url = {https://doi.org/10.1002/jcc.1163},
doi = {10.1002/JCC.1163},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Meirovitch02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MellerWE02,
author = {Jaroslaw Meller and
Michael Wagner and
Ron Elber},
title = {Maximum feasibility guideline in the design and analysis of protein
folding potentials},
journal = {J. Comput. Chem.},
volume = {23},
number = {1},
pages = {111--118},
year = {2002},
url = {https://doi.org/10.1002/jcc.10014},
doi = {10.1002/JCC.10014},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MellerWE02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MishraM02,
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. Comput. Chem.},
volume = {23},
number = {5},
pages = {530--540},
year = {2002},
url = {https://doi.org/10.1002/jcc.10046},
doi = {10.1002/JCC.10046},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MishraM02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Morita02,
author = {Akihiro Morita},
title = {Water polarizability in condensed phase: Ab initio evaluation by cluster
approach},
journal = {J. Comput. Chem.},
volume = {23},
number = {15},
pages = {1466--1471},
year = {2002},
url = {https://doi.org/10.1002/jcc.10169},
doi = {10.1002/JCC.10169},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Morita02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MunozBHOL02,
author = {Jordi Mu{\~{n}}oz and
Xavier Barril and
Bego{\~{n}}a Hern{\'{a}}ndez and
Modesto Orozco and
F. Javier Luque},
title = {Hydrophobic similarity between molecules: {A} MST-based hydrophobic
similarity index},
journal = {J. Comput. Chem.},
volume = {23},
number = {5},
pages = {554--563},
year = {2002},
url = {https://doi.org/10.1002/jcc.10055},
doi = {10.1002/JCC.10055},
timestamp = {Sat, 09 Apr 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MunozBHOL02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/NakajimaYH02,
author = {Takahito Nakajima and
Takeshi Yanai and
Kimihiko Hirao},
title = {Relativistic electronic structure theory},
journal = {J. Comput. Chem.},
volume = {23},
number = {8},
pages = {847--860},
year = {2002},
url = {https://doi.org/10.1002/jcc.10059},
doi = {10.1002/JCC.10059},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/NakajimaYH02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Nakamura02,
author = {Hideaki Nakamura},
title = {Monte Carlo sampling algorithm for searching a scale-transformed energy
space of polypeptides},
journal = {J. Comput. Chem.},
volume = {23},
number = {4},
pages = {511--516},
year = {2002},
url = {https://doi.org/10.1002/jcc.10034},
doi = {10.1002/JCC.10034},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Nakamura02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/NakamuraKIS02,
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. Comput. Chem.},
volume = {23},
number = {4},
pages = {463--469},
year = {2002},
url = {https://doi.org/10.1002/jcc.10039},
doi = {10.1002/JCC.10039},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/NakamuraKIS02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/NakanoUH02,
author = {Haruyuki Nakano and
Ryuma Uchiyama and
Kimihiko Hirao},
title = {Quasi-degenerate perturbation theory with general multiconfiguration
self-consistent field reference functions},
journal = {J. Comput. Chem.},
volume = {23},
number = {12},
pages = {1166--1175},
year = {2002},
url = {https://doi.org/10.1002/jcc.10050},
doi = {10.1002/JCC.10050},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/NakanoUH02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/NeugebauerRKH02,
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. Comput. Chem.},
volume = {23},
number = {9},
pages = {895--910},
year = {2002},
url = {https://doi.org/10.1002/jcc.10089},
doi = {10.1002/JCC.10089},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/NeugebauerRKH02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/NovoselovSUVMK02,
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. Comput. Chem.},
volume = {23},
number = {14},
pages = {1375--1389},
year = {2002},
url = {https://doi.org/10.1002/jcc.10105},
doi = {10.1002/JCC.10105},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/NovoselovSUVMK02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/OnoKHNN02,
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. Comput. Chem.},
volume = {23},
number = {4},
pages = {470--476},
year = {2002},
url = {https://doi.org/10.1002/jcc.10032},
doi = {10.1002/JCC.10032},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/OnoKHNN02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/OnufrievCB02,
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. Comput. Chem.},
volume = {23},
number = {14},
pages = {1297--1304},
year = {2002},
url = {https://doi.org/10.1002/jcc.10126},
doi = {10.1002/JCC.10126},
timestamp = {Tue, 21 Mar 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/OnufrievCB02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/OrzechowskiCP02,
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. Comput. Chem.},
volume = {23},
number = {1},
pages = {106--110},
year = {2002},
url = {https://doi.org/10.1002/jcc.10020},
doi = {10.1002/JCC.10020},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/OrzechowskiCP02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/OtsukaKEKC02,
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. Comput. Chem.},
volume = {23},
number = {3},
pages = {394--401},
year = {2002},
url = {https://doi.org/10.1002/jcc.10008},
doi = {10.1002/JCC.10008},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/OtsukaKEKC02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/PereraDP02,
author = {Lalith E. Perera and
Thomas A. Darden and
Lee G. Pedersen},
title = {Predicted solution structure of zymogen human coagulation {FVII}},
journal = {J. Comput. Chem.},
volume = {23},
number = {1},
pages = {35--47},
year = {2002},
url = {https://doi.org/10.1002/jcc.1155},
doi = {10.1002/JCC.1155},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/PereraDP02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Pitarch-RuizSM02,
author = {Jos{\'{e}}{-}Vicente 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. Comput. Chem.},
volume = {23},
number = {12},
pages = {1157--1165},
year = {2002},
url = {https://doi.org/10.1002/jcc.10092},
doi = {10.1002/JCC.10092},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Pitarch-RuizSM02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/PriceB02,
author = {Daniel J. Price and
Charles L. Brooks III},
title = {Modern protein force fields behave comparably in molecular dynamics
simulations},
journal = {J. Comput. Chem.},
volume = {23},
number = {11},
pages = {1045--1057},
year = {2002},
url = {https://doi.org/10.1002/jcc.10083},
doi = {10.1002/JCC.10083},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/PriceB02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/PristovekRJ02,
author = {Primo Pristovek and
Heinz R{\"{u}}terjans and
Roman Jerala},
title = {Semiautomatic sequence-specific assignment of proteins based on the
tertiary structure - The program st2nmr},
journal = {J. Comput. Chem.},
volume = {23},
number = {3},
pages = {335--340},
year = {2002},
url = {https://doi.org/10.1002/jcc.10011},
doi = {10.1002/JCC.10011},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/PristovekRJ02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ProftAPLG02,
author = {Frank De Proft and
Christian Van Alsenoy and
Anik Peeters and
Wilfried Langenaeker and
Paul Geerlings},
title = {Atomic charges, dipole moments, and Fukui functions using the Hirshfeld
partitioning of the electron density},
journal = {J. Comput. Chem.},
volume = {23},
number = {12},
pages = {1198--1209},
year = {2002},
url = {https://doi.org/10.1002/jcc.10067},
doi = {10.1002/JCC.10067},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ProftAPLG02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/QuZLZ02,
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. Comput. Chem.},
volume = {23},
number = {3},
pages = {414--419},
year = {2002},
url = {https://doi.org/10.1002/jcc.1171},
doi = {10.1002/JCC.1171},
timestamp = {Thu, 28 Jan 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/QuZLZ02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/QuinetCK02,
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. Comput. Chem.},
volume = {23},
number = {15},
pages = {1495--1496},
year = {2002},
url = {https://doi.org/10.1002/jcc.1174},
doi = {10.1002/JCC.1174},
timestamp = {Thu, 18 Apr 2024 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/QuinetCK02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/RajamaniG02,
author = {Ramkumar Rajamani and
Jiali Gao},
title = {Combined {QM/MM} study of the opsin shift in bacteriorhodopsin},
journal = {J. Comput. Chem.},
volume = {23},
number = {1},
pages = {96--105},
year = {2002},
url = {https://doi.org/10.1002/jcc.1159},
doi = {10.1002/JCC.1159},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/RajamaniG02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/RenP02,
author = {Pengyu Y. Ren and
Jay W. Ponder},
title = {Consistent treatment of inter- and intramolecular polarization in
molecular mechanics calculations},
journal = {J. Comput. Chem.},
volume = {23},
number = {16},
pages = {1497--1506},
year = {2002},
url = {https://doi.org/10.1002/jcc.10127},
doi = {10.1002/JCC.10127},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/RenP02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/RepaskyCJ02,
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. Comput. Chem.},
volume = {23},
number = {4},
pages = {498--510},
year = {2002},
url = {https://doi.org/10.1002/jcc.10023},
doi = {10.1002/JCC.10023},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/RepaskyCJ02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/RepaskyCJ02a,
author = {Matthew P. Repasky and
Jayaraman Chandrasekhar and
William L. Jorgensen},
title = {{PDDG/PM3} and {PDDG/MNDO:} Improved semiempirical methods},
journal = {J. Comput. Chem.},
volume = {23},
number = {16},
pages = {1601--1622},
year = {2002},
url = {https://doi.org/10.1002/jcc.10162},
doi = {10.1002/JCC.10162},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/RepaskyCJ02a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/RocchiaSNACH02,
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. Comput. Chem.},
volume = {23},
number = {1},
pages = {128--137},
year = {2002},
url = {https://doi.org/10.1002/jcc.1161},
doi = {10.1002/JCC.1161},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/RocchiaSNACH02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/RydeON02,
author = {Ulf Ryde and
Lars Olsen and
Kristina Nilsson},
title = {Quantum chemical geometry optimizations in proteins using crystallographic
raw data},
journal = {J. Comput. Chem.},
volume = {23},
number = {11},
pages = {1058--1070},
year = {2002},
url = {https://doi.org/10.1002/jcc.10093},
doi = {10.1002/JCC.10093},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/RydeON02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SaueH02,
author = {Trond Saue and
Trygve Helgaker},
title = {Four-component relativistic Kohn-Sham theory},
journal = {J. Comput. Chem.},
volume = {23},
number = {8},
pages = {814--823},
year = {2002},
url = {https://doi.org/10.1002/jcc.10066},
doi = {10.1002/JCC.10066},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SaueH02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ScheragaPLLCRWA02,
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. Comput. Chem.},
volume = {23},
number = {1},
pages = {28--34},
year = {2002},
url = {https://doi.org/10.1002/jcc.1154},
doi = {10.1002/JCC.1154},
timestamp = {Sat, 09 Apr 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ScheragaPLLCRWA02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SchwarzlTSF02,
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. Comput. Chem.},
volume = {23},
number = {12},
pages = {1143--1149},
year = {2002},
url = {https://doi.org/10.1002/jcc.10112},
doi = {10.1002/JCC.10112},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SchwarzlTSF02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SefcikDCG02,
author = {Jan Sefcik and
Ersan Demiralp and
Tahir {\c{C}}agin and
William A. Goddard III},
title = {Dynamic Charge Equilibration-Morse stretch force field: Application
to energetics of pure silica zeolites},
journal = {J. Comput. Chem.},
volume = {23},
number = {16},
pages = {1507--1514},
year = {2002},
url = {https://doi.org/10.1002/jcc.10130},
doi = {10.1002/JCC.10130},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SefcikDCG02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Shalabi02,
author = {A. S. Shalabi},
title = {{FA(I):} Au+ and {FA(II):} Cu+ laser activity and photographic sensitization
at the low coordinated surfaces of AgBr ab initio calculations},
journal = {J. Comput. Chem.},
volume = {23},
number = {11},
pages = {1104--1120},
year = {2002},
url = {https://doi.org/10.1002/jcc.10109},
doi = {10.1002/JCC.10109},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Shalabi02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ShepardSL02,
author = {Ron L. Shepard and
Isaiah Shavitt and
Hans Lischka},
title = {Reducing {I/O} costs for the eigenvalue procedure in large-scale configuration
interaction calculations},
journal = {J. Comput. Chem.},
volume = {23},
number = {11},
pages = {1121--1125},
year = {2002},
url = {https://doi.org/10.1002/jcc.10022},
doi = {10.1002/JCC.10022},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ShepardSL02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SigfridssonRB02,
author = {Emma Sigfridsson and
Ulf Ryde and
Bruce L. Bush},
title = {Restrained point-charge models for disaccharides},
journal = {J. Comput. Chem.},
volume = {23},
number = {3},
pages = {351--364},
year = {2002},
url = {https://doi.org/10.1002/jcc.10024},
doi = {10.1002/JCC.10024},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SigfridssonRB02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SilvaS02,
author = {Andre Elvas Pereira Da Silva and
Geraldo Magela e Silva},
title = {Quantum bits with polyacetylene},
journal = {J. Comput. Chem.},
volume = {23},
number = {9},
pages = {870--873},
year = {2002},
url = {https://doi.org/10.1002/jcc.10073},
doi = {10.1002/JCC.10073},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SilvaS02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SkeelTH02,
author = {Robert D. Skeel and
Ismail Tezcan and
David J. Hardy},
title = {Multiple grid methods for classical molecular dynamics},
journal = {J. Comput. Chem.},
volume = {23},
number = {6},
pages = {673--684},
year = {2002},
url = {https://doi.org/10.1002/jcc.10072},
doi = {10.1002/JCC.10072},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SkeelTH02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SmithBB02,
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. Comput. Chem.},
volume = {23},
number = {15},
pages = {1480--1488},
year = {2002},
url = {https://doi.org/10.1002/jcc.10166},
doi = {10.1002/JCC.10166},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SmithBB02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/StollMD02,
author = {Hermann Stoll and
Bernhard Metz and
Michael Dolg},
title = {Relativistic energy-consistent pseudopotentials - Recent developments},
journal = {J. Comput. Chem.},
volume = {23},
number = {8},
pages = {767--778},
year = {2002},
url = {https://doi.org/10.1002/jcc.10037},
doi = {10.1002/JCC.10037},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/StollMD02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/StrassnerBH02,
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. Comput. Chem.},
volume = {23},
number = {2},
pages = {282--290},
year = {2002},
url = {https://doi.org/10.1002/jcc.10000},
doi = {10.1002/JCC.10000},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/StrassnerBH02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/StreekVBV02,
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. Comput. Chem.},
volume = {23},
number = {3},
pages = {365--370},
year = {2002},
url = {https://doi.org/10.1002/jcc.10028},
doi = {10.1002/JCC.10028},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/StreekVBV02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SuarezDM02,
author = {Dimas Su{\'{a}}rez and
Natalia D{\'{\i}}az and
Kenneth M. Merz Jr.},
title = {Molecular dynamics simulations of the dinuclear zinc--lactamase from
Bacteroides fragilis complexed with imipenem},
journal = {J. Comput. Chem.},
volume = {23},
number = {16},
pages = {1587--1600},
year = {2002},
url = {https://doi.org/10.1002/jcc.10157},
doi = {10.1002/JCC.10157},
timestamp = {Sat, 09 Apr 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SuarezDM02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/TakashimaYOKIMTN02,
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. Comput. Chem.},
volume = {23},
number = {14},
pages = {1337--1346},
year = {2002},
url = {https://doi.org/10.1002/jcc.10133},
doi = {10.1002/JCC.10133},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/TakashimaYOKIMTN02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/TantilloH02,
author = {Dean J. Tantillo and
Kendall N. Houk},
title = {Transition state docking: {A} probe for noncovalent catalysis in biological
systems. Application to antibody-catalyzed ester hydrolysis},
journal = {J. Comput. Chem.},
volume = {23},
number = {1},
pages = {84--95},
year = {2002},
url = {https://doi.org/10.1002/jcc.10019},
doi = {10.1002/JCC.10019},
timestamp = {Sun, 01 Oct 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/TantilloH02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/TitmussCRBG02,
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/molecular mechanical methods for enzymic reactions. {II.}
An energy decomposition analysis},
journal = {J. Comput. Chem.},
volume = {23},
number = {14},
pages = {1314--1322},
year = {2002},
url = {https://doi.org/10.1002/jcc.10122},
doi = {10.1002/JCC.10122},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/TitmussCRBG02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Torii02,
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. Comput. Chem.},
volume = {23},
number = {10},
pages = {997--1006},
year = {2002},
url = {https://doi.org/10.1002/jcc.10097},
doi = {10.1002/JCC.10097},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Torii02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/TorrentMBM02,
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. Comput. Chem.},
volume = {23},
number = {1},
pages = {59--76},
year = {2002},
url = {https://doi.org/10.1002/jcc.1157},
doi = {10.1002/JCC.1157},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/TorrentMBM02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/TsipisT02,
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. Comput. Chem.},
volume = {23},
number = {13},
pages = {1266--1280},
year = {2002},
url = {https://doi.org/10.1002/jcc.10116},
doi = {10.1002/JCC.10116},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/TsipisT02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/TsodikovRS02,
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. Comput. Chem.},
volume = {23},
number = {6},
pages = {600--609},
year = {2002},
url = {https://doi.org/10.1002/jcc.10061},
doi = {10.1002/JCC.10061},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/TsodikovRS02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/UrataTMTUS02,
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 CH3OCH3, CF3OCH3,
CF3OCF3, and {CH4:} High level ab initio calculations},
journal = {J. Comput. Chem.},
volume = {23},
number = {15},
pages = {1472--1479},
year = {2002},
url = {https://doi.org/10.1002/jcc.10118},
doi = {10.1002/JCC.10118},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/UrataTMTUS02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ValdesS02,
author = {H. Vald{\'{e}}s and
J. A. Sordo},
title = {Ab initio and {DFT} studies on van der Waals trimers: The OCS{\(\cdot\)}(CO2)2
complexes},
journal = {J. Comput. Chem.},
volume = {23},
number = {4},
pages = {444--455},
year = {2002},
url = {https://doi.org/10.1002/jcc.10041},
doi = {10.1002/JCC.10041},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ValdesS02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Vasilyev02,
author = {Vladislav Vasilyev},
title = {Determination of the effective dielectric constant from the accurate
solution of the Poisson equation},
journal = {J. Comput. Chem.},
volume = {23},
number = {13},
pages = {1254--1265},
year = {2002},
url = {https://doi.org/10.1002/jcc.10131},
doi = {10.1002/JCC.10131},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Vasilyev02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/VasilyevP02,
author = {Vladislav Vasilyev and
Enrico O. Purisima},
title = {A fast pairwise evaluation of molecular surface area},
journal = {J. Comput. Chem.},
volume = {23},
number = {7},
pages = {737--745},
year = {2002},
url = {https://doi.org/10.1002/jcc.10035},
doi = {10.1002/JCC.10035},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/VasilyevP02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/VillaM02,
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. Comput. Chem.},
volume = {23},
number = {5},
pages = {548--553},
year = {2002},
url = {https://doi.org/10.1002/jcc.10052},
doi = {10.1002/JCC.10052},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/VillaM02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Visscher02,
author = {Lucas Visscher},
title = {The Dirac equation in quantum chemistry: Strategies to overcome the
current computational problems},
journal = {J. Comput. Chem.},
volume = {23},
number = {8},
pages = {759--766},
year = {2002},
url = {https://doi.org/10.1002/jcc.10036},
doi = {10.1002/JCC.10036},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Visscher02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/WangHP02,
author = {Bing Wang and
James F. Hinton and
Peter Pulay},
title = {Accurate prediction of proton chemical shifts. {II.} Peptide analogues},
journal = {J. Comput. Chem.},
volume = {23},
number = {4},
pages = {492--497},
year = {2002},
url = {https://doi.org/10.1002/jcc.10044},
doi = {10.1002/JCC.10044},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/WangHP02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/WangL02,
author = {Fan Wang and
Lemin Li},
title = {Analytical energy gradient evaluation in relativistic and nonrelativistic
density functional calculations},
journal = {J. Comput. Chem.},
volume = {23},
number = {9},
pages = {920--927},
year = {2002},
url = {https://doi.org/10.1002/jcc.10082},
doi = {10.1002/JCC.10082},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/WangL02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/WhitfieldS02,
author = {T. W. Whitfield and
John E. Straub},
title = {Gravitational smoothing as a global optimization strategy},
journal = {J. Comput. Chem.},
volume = {23},
number = {11},
pages = {1100--1103},
year = {2002},
url = {https://doi.org/10.1002/jcc.10106},
doi = {10.1002/JCC.10106},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/WhitfieldS02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/WidjajaG02,
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. Comput. Chem.},
volume = {23},
number = {9},
pages = {911--919},
year = {2002},
url = {https://doi.org/10.1002/jcc.10080},
doi = {10.1002/JCC.10080},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/WidjajaG02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/WitekCFH02,
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. Comput. Chem.},
volume = {23},
number = {10},
pages = {957--965},
year = {2002},
url = {https://doi.org/10.1002/jcc.10098},
doi = {10.1002/JCC.10098},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/WitekCFH02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/WitterPS02,
author = {Raiker Witter and
Wolfram Prie and
Ulrich Sternberg},
title = {Chemical shift driven geometry optimization},
journal = {J. Comput. Chem.},
volume = {23},
number = {2},
pages = {298--305},
year = {2002},
url = {https://doi.org/10.1002/jcc.10012},
doi = {10.1002/JCC.10012},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/WitterPS02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/WojciechowskiS02,
author = {Marek Wojciechowski and
Jeffrey Skolnick},
title = {Docking of small ligands to low-resolution and theoretically predicted
receptor structures},
journal = {J. Comput. Chem.},
volume = {23},
number = {1},
pages = {189--197},
year = {2002},
url = {https://doi.org/10.1002/jcc.1165},
doi = {10.1002/JCC.1165},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/WojciechowskiS02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/WuDXLHS02,
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 GeDn(CH3)4-n (n
= 1-4)},
journal = {J. Comput. Chem.},
volume = {23},
number = {14},
pages = {1366--1374},
year = {2002},
url = {https://doi.org/10.1002/jcc.10137},
doi = {10.1002/JCC.10137},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/WuDXLHS02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Wullen02,
author = {Christoph Van W{\"{u}}llen},
title = {Spin densities in two-component relativistic density functional calculations:
Noncollinear versus collinear approach},
journal = {J. Comput. Chem.},
volume = {23},
number = {8},
pages = {779--785},
year = {2002},
url = {https://doi.org/10.1002/jcc.10043},
doi = {10.1002/JCC.10043},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Wullen02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/XiaoLLSS02,
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 CH4-nFn (n = 1-3)},
journal = {J. Comput. Chem.},
volume = {23},
number = {15},
pages = {1456--1465},
year = {2002},
url = {https://doi.org/10.1002/jcc.10165},
doi = {10.1002/JCC.10165},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/XiaoLLSS02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/XieL02,
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. Comput. Chem.},
volume = {23},
number = {15},
pages = {1404--1415},
year = {2002},
url = {https://doi.org/10.1002/jcc.10164},
doi = {10.1002/JCC.10164},
timestamp = {Wed, 07 Dec 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/XieL02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/YaarACBM02,
author = {Fatih Yaar 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. Comput. Chem.},
volume = {23},
number = {12},
pages = {1127--1134},
year = {2002},
url = {https://doi.org/10.1002/jcc.10113},
doi = {10.1002/JCC.10113},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/YaarACBM02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Yoshioki02,
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. Comput. Chem.},
volume = {23},
number = {3},
pages = {402--413},
year = {2002},
url = {https://doi.org/10.1002/jcc.1170},
doi = {10.1002/JCC.1170},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Yoshioki02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ZhengWSPY02,
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. Comput. Chem.},
volume = {23},
number = {4},
pages = {436--443},
year = {2002},
url = {https://doi.org/10.1002/jcc.10038},
doi = {10.1002/JCC.10038},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ZhengWSPY02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
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