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@article{DBLP:journals/jcc/Abu-AwwadP00,
author = {Fakhr Abu{-}Awwad and
Peter Politzer},
title = {Variation of parameters in Becke-3 hybrid exchange-correlation functional},
journal = {J. Comput. Chem.},
volume = {21},
number = {3},
pages = {227--238},
year = {2000},
url = {https://doi.org/10.1002/(SICI)1096-987X(200002)21:3\<227::AID-JCC6\>3.0.CO;2-A},
doi = {10.1002/(SICI)1096-987X(200002)21:3\<227::AID-JCC6\>3.0.CO;2-A},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Abu-AwwadP00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/AdamoB00,
author = {Carlo Adamo and
Vincenzo Barone},
title = {Structures and properties of lanthanide and actinide complexes by
a new density functional approach: Lanthanum, gadolinium, lutetium,
and thorium halides as case studies},
journal = {J. Comput. Chem.},
volume = {21},
number = {13},
pages = {1153--1166},
year = {2000},
url = {https://doi.org/10.1002/1096-987X(200010)21:13\<1153::AID-JCC4\>3.0.CO;2-V},
doi = {10.1002/1096-987X(200010)21:13\<1153::AID-JCC4\>3.0.CO;2-V},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/AdamoB00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/AlcaroGIMMPV00,
author = {Stefano Alcaro and
Francesco Gasparrini and
O. Incani and
S. Mecucci and
D. Misiti and
Marco Pierini and
Claudio Villani},
title = {A quasi-flexible automatic docking processing for studying stereoselective
recognition mechanisms. Part I. Protocol validation},
journal = {J. Comput. Chem.},
volume = {21},
number = {7},
pages = {515--530},
year = {2000},
url = {https://doi.org/10.1002/(SICI)1096-987X(200005)21:7\<515::AID-JCC2\>3.0.CO;2-5},
doi = {10.1002/(SICI)1096-987X(200005)21:7\<515::AID-JCC2\>3.0.CO;2-5},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/AlcaroGIMMPV00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/AlhambraG00,
author = {Crist{\'{o}}bal Alhambra and
Jiali Gao},
title = {Hydrogen-bonding interactions in the active site of a low molecular
weight protein-tyrosine phosphatase},
journal = {J. Comput. Chem.},
volume = {21},
number = {13},
pages = {1192--1203},
year = {2000},
url = {https://doi.org/10.1002/1096-987X(200010)21:13\<1192::AID-JCC8\>3.0.CO;2-I},
doi = {10.1002/1096-987X(200010)21:13\<1192::AID-JCC8\>3.0.CO;2-I},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/AlhambraG00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/AllingerD00,
author = {Norman L. Allinger and
Kathleen A. Durkin},
title = {Van der Waals effects between hydrogen and first-row atoms in molecular
mechanics {(MM3/MM4)}},
journal = {J. Comput. Chem.},
volume = {21},
number = {14},
pages = {1229--1242},
year = {2000},
url = {https://doi.org/10.1002/1096-987X(20001115)21:14\<1229::AID-JCC2\>3.0.CO;2-9},
doi = {10.1002/1096-987X(20001115)21:14\<1229::AID-JCC2\>3.0.CO;2-9},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/AllingerD00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Amisaki00,
author = {Takashi Amisaki},
title = {Precise and efficient Ewald summation for periodic fast multipole
method},
journal = {J. Comput. Chem.},
volume = {21},
number = {12},
pages = {1075--1087},
year = {2000},
url = {https://doi.org/10.1002/1096-987X(200009)21:12\<1075::AID-JCC4\>3.0.CO;2-L},
doi = {10.1002/1096-987X(200009)21:12\<1075::AID-JCC4\>3.0.CO;2-L},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Amisaki00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ArnaudVB00,
author = {Roger Arnaud and
Valentina Vetere and
Vincenzo Barone},
title = {Quantum mechanical study of regioselectivity of radical additions
to substituted olefins},
journal = {J. Comput. Chem.},
volume = {21},
number = {8},
pages = {675--691},
year = {2000},
url = {https://doi.org/10.1002/(SICI)1096-987X(200006)21:8\<675::AID-JCC7\>3.0.CO;2-E},
doi = {10.1002/(SICI)1096-987X(200006)21:8\<675::AID-JCC7\>3.0.CO;2-E},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ArnaudVB00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/AyalaS00,
author = {Philippe Y. Ayala and
Gustavo E. Scuseria},
title = {Electron correlation in large molecular systems using the atomic orbital
formalism. The case of intermolecular interactions in crystalline
urea as an example},
journal = {J. Comput. Chem.},
volume = {21},
number = {16},
pages = {1524--1531},
year = {2000},
url = {https://doi.org/10.1002/1096-987X(200012)21:16\<1524::AID-JCC9\>3.0.CO;2-\%23},
doi = {10.1002/1096-987X(200012)21:16\<1524::AID-JCC9\>3.0.CO;2-\%23},
timestamp = {Mon, 30 Oct 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/AyalaS00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BakerG00,
author = {Thomas A. Baker and
Gregory I. Gellene},
title = {A hybrid ab initio/free electron computational model for conjugated
dye molecules: Simple cyanines and oxonols},
journal = {J. Comput. Chem.},
volume = {21},
number = {11},
pages = {943--953},
year = {2000},
url = {https://doi.org/10.1002/1096-987X(200008)21:11\<943::AID-JCC4\>3.0.CO;2-B},
doi = {10.1002/1096-987X(200008)21:11\<943::AID-JCC4\>3.0.CO;2-B},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BakerG00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BakerP00,
author = {Jon Baker and
Peter Pulay},
title = {Efficient geometry optimization of molecular clusters},
journal = {J. Comput. Chem.},
volume = {21},
number = {1},
pages = {69--76},
year = {2000},
url = {https://doi.org/10.1002/(SICI)1096-987X(20000115)21:1\<69::AID-JCC8\>3.0.CO;2-G},
doi = {10.1002/(SICI)1096-987X(20000115)21:1\<69::AID-JCC8\>3.0.CO;2-G},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BakerP00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BenassiT00,
author = {Rois Benassi and
Fernando Taddei},
title = {Complete basis set model chemistry applied to molecules of increasing
molecular complexity: Thermochemical properties of organic sulfur
derivatives},
journal = {J. Comput. Chem.},
volume = {21},
number = {15},
pages = {1405--1418},
year = {2000},
url = {https://doi.org/10.1002/1096-987X(20001130)21:15\<1405::AID-JCC7\>3.0.CO;2-0},
doi = {10.1002/1096-987X(20001130)21:15\<1405::AID-JCC7\>3.0.CO;2-0},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BenassiT00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BenedettoLSY00,
author = {Maria Domenica Di Benedetto and
Pasquale Lucibello and
Alberto L. Sangiovanni{-}Vincentelli and
K. Yamaguchi},
title = {A new procedure for exact ring closure},
journal = {J. Comput. Chem.},
volume = {21},
number = {10},
pages = {870--881},
year = {2000},
url = {https://doi.org/10.1002/1096-987X(20000730)21:10\<870::AID-JCC5\>3.0.CO;2-K},
doi = {10.1002/1096-987X(20000730)21:10\<870::AID-JCC5\>3.0.CO;2-K},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BenedettoLSY00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Bernal-UruchurtuMMR00,
author = {Margarita Isabel Bernal{-}Uruchurtu and
Marilia T. C. Martins{-}Costa and
Claude Millot and
Manuel F. Ruiz{-}L{\'{o}}pez},
title = {Improving description of hydrogen bonds at the semiempirical level:
water-water interactions as test case},
journal = {J. Comput. Chem.},
volume = {21},
number = {7},
pages = {572--581},
year = {2000},
url = {https://doi.org/10.1002/(SICI)1096-987X(200005)21:7\<572::AID-JCC6\>3.0.CO;2-X},
doi = {10.1002/(SICI)1096-987X(200005)21:7\<572::AID-JCC6\>3.0.CO;2-X},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Bernal-UruchurtuMMR00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Biegler-Konig00,
author = {Friedrich Biegler{-}K{\"{o}}nig},
title = {Calculation of atomic integration data},
journal = {J. Comput. Chem.},
volume = {21},
number = {12},
pages = {1040--1048},
year = {2000},
url = {https://doi.org/10.1002/1096-987X(200009)21:12\<1040::AID-JCC2\>3.0.CO;2-8},
doi = {10.1002/1096-987X(200009)21:12\<1040::AID-JCC2\>3.0.CO;2-8},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Biegler-Konig00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BofillMAI00,
author = {Josep Maria Bofill and
Ib{\'{e}}rio de Pinho Ribeiro Moreira and
Josep Maria Anglada and
Francesc Illas},
title = {Accurate and efficient determination of higher roots in diagonalization
of large matrices based in function restricted optimization algorithms},
journal = {J. Comput. Chem.},
volume = {21},
number = {15},
pages = {1375--1386},
year = {2000},
url = {https://doi.org/10.1002/1096-987X(20001130)21:15\<1375::AID-JCC5\>3.0.CO;2-2},
doi = {10.1002/1096-987X(20001130)21:15\<1375::AID-JCC5\>3.0.CO;2-2},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BofillMAI00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BosqueM00,
author = {Ram{\'{o}}n Bosque and
Feliu Maseras},
title = {Performance of the semiempirical {PM3} (tm) method in the geometry
optimization of transition metal complexes},
journal = {J. Comput. Chem.},
volume = {21},
number = {7},
pages = {562--571},
year = {2000},
url = {https://doi.org/10.1002/(SICI)1096-987X(200005)21:7\<562::AID-JCC5\>3.0.CO;2-0},
doi = {10.1002/(SICI)1096-987X(200005)21:7\<562::AID-JCC5\>3.0.CO;2-0},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BosqueM00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Bou00,
author = {Petr Bou},
title = {Comparison of Hartree-Fock and Kohn-Sham determinants as wave functions},
journal = {J. Comput. Chem.},
volume = {21},
number = {1},
pages = {8--16},
year = {2000},
url = {https://doi.org/10.1002/(SICI)1096-987X(20000115)21:1\<8::AID-JCC2\>3.0.CO;2-Q},
doi = {10.1002/(SICI)1096-987X(20000115)21:1\<8::AID-JCC2\>3.0.CO;2-Q},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Bou00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BuL00,
author = {Yuxiang Bu and
Chengbu Liu},
title = {The orientation and distance-dependence analysis of the electron transfer
reactivity: An electron correlation level investigation of Mn2+(H2O)2/Mn3+(H2O)2
system},
journal = {J. Comput. Chem.},
volume = {21},
number = {15},
pages = {1387--1404},
year = {2000},
url = {https://doi.org/10.1002/1096-987X(20001130)21:15\<1387::AID-JCC6\>3.0.CO;2-T},
doi = {10.1002/1096-987X(20001130)21:15\<1387::AID-JCC6\>3.0.CO;2-T},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BuL00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BubelDW00,
author = {Robert J. Bubel and
Warthen Douglass and
David P. White},
title = {Molecular mechanics-based measures of steric effects: Customized code
to compute Ligand repulsive energies},
journal = {J. Comput. Chem.},
volume = {21},
number = {3},
pages = {239--246},
year = {2000},
url = {https://doi.org/10.1002/(SICI)1096-987X(200002)21:3\<239::AID-JCC7\>3.0.CO;2-0},
doi = {10.1002/(SICI)1096-987X(200002)21:3\<239::AID-JCC7\>3.0.CO;2-0},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BubelDW00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BushenkovRS00,
author = {Vladimir A. Bushenkov and
J. P. Prates Ramalho and
Georgi V. Smirnov},
title = {Adsorption integral equation via complex approximation with constraints:
The Langmuir kernel},
journal = {J. Comput. Chem.},
volume = {21},
number = {3},
pages = {191--200},
year = {2000},
url = {https://doi.org/10.1002/(SICI)1096-987X(200002)21:3\<191::AID-JCC3\>3.0.CO;2-X},
doi = {10.1002/(SICI)1096-987X(200002)21:3\<191::AID-JCC3\>3.0.CO;2-X},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BushenkovRS00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/CarballeiraP00,
author = {Luis Carballeira and
Ignacio P{\'{e}}rez{-}Juste},
title = {An ab initio interpretation in gas phase and aqueous solution of the
generalized anomeric effect in {ROCR2NR2} {(R} = H, {CH3)}},
journal = {J. Comput. Chem.},
volume = {21},
number = {6},
pages = {462--477},
year = {2000},
url = {https://doi.org/10.1002/(SICI)1096-987X(20000430)21:6\<462::AID-JCC5\>3.0.CO;2-Z},
doi = {10.1002/(SICI)1096-987X(20000430)21:6\<462::AID-JCC5\>3.0.CO;2-Z},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/CarballeiraP00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ChandraUS00,
author = {Asit K. Chandra and
Tadafumi Uchimaru and
Masaaki Sugie},
title = {Kinetics of the hydrogen abstraction reactions of 1, 1- and 1, 2-difluoroethane
with hydroxyl radical: an ab initio study},
journal = {J. Comput. Chem.},
volume = {21},
number = {14},
pages = {1305--1318},
year = {2000},
url = {https://doi.org/10.1002/1096-987X(20001115)21:14\<1305::AID-JCC9\>3.0.CO;2-\%23},
doi = {10.1002/1096-987X(20001115)21:14\<1305::AID-JCC9\>3.0.CO;2-\%23},
timestamp = {Mon, 30 Oct 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/ChandraUS00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ChiuCSJ00,
author = {See{-}Wing Chiu and
Michael M. Clark and
Shankar Subramaniam and
Eric Jakobsson},
title = {Collective motion artifacts arising in long-duration molecular dynamics
simulations},
journal = {J. Comput. Chem.},
volume = {21},
number = {2},
pages = {121--131},
year = {2000},
url = {https://doi.org/10.1002/(SICI)1096-987X(20000130)21:2\<121::AID-JCC4\>3.0.CO;2-W},
doi = {10.1002/(SICI)1096-987X(20000130)21:2\<121::AID-JCC4\>3.0.CO;2-W},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ChiuCSJ00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ChristiansonLAKG00,
author = {Laurie A. Christianson and
Melissa J. Lucero and
Daniel H. Appella and
Daniel A. Klein and
Samuel H. Gellman},
title = {Improved treatment of cyclic -amino acids and successful prediction
of -peptide secondary structure using a modified force field: AMBER*C},
journal = {J. Comput. Chem.},
volume = {21},
number = {9},
pages = {763--773},
year = {2000},
url = {https://doi.org/10.1002/(SICI)1096-987X(20000715)21:9\<763::AID-JCC5\>3.0.CO;2-C},
doi = {10.1002/(SICI)1096-987X(20000715)21:9\<763::AID-JCC5\>3.0.CO;2-C},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ChristiansonLAKG00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ChunPCWKASBBCNHF00,
author = {Hon M. Chun and
Carlos E. Padilla and
Donovan N. Chin and
Masakatsu Watanabe and
Valeri I. Karlov and
Howard E. Alper and
Keto Soosaar and
Kim B. Blair and
Oren M. Becker and
Leo S. D. Caves and
Robert Nagle and
David N. Haney and
Barry L. Farmer},
title = {{MBO(N)D:} {A} multibody method for long-time molecular dynamics simulations},
journal = {J. Comput. Chem.},
volume = {21},
number = {3},
pages = {159--184},
year = {2000},
url = {https://doi.org/10.1002/(SICI)1096-987X(200002)21:3\<159::AID-JCC1\>3.0.CO;2-J},
doi = {10.1002/(SICI)1096-987X(200002)21:3\<159::AID-JCC1\>3.0.CO;2-J},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ChunPCWKASBBCNHF00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/DammG00,
author = {Wolfgang Damm and
Wilfred F. van Gunsteren},
title = {Reversible peptide folding: Dependence on molecular force field used},
journal = {J. Comput. Chem.},
volume = {21},
number = {9},
pages = {774--787},
year = {2000},
url = {https://doi.org/10.1002/(SICI)1096-987X(20000715)21:9\<774::AID-JCC6\>3.0.CO;2-5},
doi = {10.1002/(SICI)1096-987X(20000715)21:9\<774::AID-JCC6\>3.0.CO;2-5},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/DammG00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/DavidLG00,
author = {Laurent David and
Ray Luo and
Michael K. Gilson},
title = {Comparison of generalized born and poisson models: Energetics and
dynamics of {HIV} protease},
journal = {J. Comput. Chem.},
volume = {21},
number = {4},
pages = {295--309},
year = {2000},
url = {https://doi.org/10.1002/(SICI)1096-987X(200003)21:4\<295::AID-JCC5\>3.0.CO;2-8},
doi = {10.1002/(SICI)1096-987X(200003)21:4\<295::AID-JCC5\>3.0.CO;2-8},
timestamp = {Mon, 24 Apr 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/DavidLG00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/DeharengD00,
author = {Dominique Dehareng and
Georges Dive},
title = {Hartree-Fock instabilities and electronic properties},
journal = {J. Comput. Chem.},
volume = {21},
number = {6},
pages = {483--504},
year = {2000},
url = {https://doi.org/10.1002/(SICI)1096-987X(20000430)21:6\<483::AID-JCC7\>3.0.CO;2-O},
doi = {10.1002/(SICI)1096-987X(20000430)21:6\<483::AID-JCC7\>3.0.CO;2-O},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/DeharengD00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Derreumaux00,
author = {Philippe Derreumaux},
title = {Predicting helical hairpins from sequences by Monte Carlo simulations},
journal = {J. Comput. Chem.},
volume = {21},
number = {7},
pages = {582--589},
year = {2000},
url = {https://doi.org/10.1002/(SICI)1096-987X(200005)21:7\<582::AID-JCC7\>3.0.CO;2-T},
doi = {10.1002/(SICI)1096-987X(200005)21:7\<582::AID-JCC7\>3.0.CO;2-T},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Derreumaux00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Dinner00,
author = {Aaron R. Dinner},
title = {Local deformations of polymers with nonplanar rigid main-chain internal
coordinates},
journal = {J. Comput. Chem.},
volume = {21},
number = {13},
pages = {1132--1144},
year = {2000},
url = {https://doi.org/10.1002/1096-987X(200010)21:13\<1132::AID-JCC2\>3.0.CO;2-5},
doi = {10.1002/1096-987X(200010)21:13\<1132::AID-JCC2\>3.0.CO;2-5},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Dinner00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/DolneyHWLCT00,
author = {Derek M. Dolney and
Gregory D. Hawkins and
Paul Winget and
Daniel A. Liotard and
Christopher J. Cramer and
Donald G. Truhlar},
title = {Universal solvation model based on conductor-like screening model},
journal = {J. Comput. Chem.},
volume = {21},
number = {5},
pages = {340--366},
year = {2000},
url = {https://doi.org/10.1002/(SICI)1096-987X(20000415)21:5\<340::AID-JCC2\>3.0.CO;2-M},
doi = {10.1002/(SICI)1096-987X(20000415)21:5\<340::AID-JCC2\>3.0.CO;2-M},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/DolneyHWLCT00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Drablos00,
author = {Finn Drabl{\o}s},
title = {Ab initio simulation of chemical shift effects from metal ion binding
in Bacitracin {A}},
journal = {J. Comput. Chem.},
volume = {21},
number = {1},
pages = {1--7},
year = {2000},
url = {https://doi.org/10.1002/(SICI)1096-987X(20000115)21:1\<1::AID-JCC1\>3.0.CO;2-D},
doi = {10.1002/(SICI)1096-987X(20000115)21:1\<1::AID-JCC1\>3.0.CO;2-D},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Drablos00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/EbelGSG00,
author = {Denton S. Ebel and
Mark S. Ghiorso and
Richard O. Sack and
Lawrence Grossman},
title = {Gibbs energy minimization in gas + liquid + solid systems},
journal = {J. Comput. Chem.},
volume = {21},
number = {4},
pages = {247--256},
year = {2000},
url = {https://doi.org/10.1002/(SICI)1096-987X(200003)21:4\<247::AID-JCC1\>3.0.CO;2-J},
doi = {10.1002/(SICI)1096-987X(200003)21:4\<247::AID-JCC1\>3.0.CO;2-J},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/EbelGSG00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/El-BergmiDPM00,
author = {Redouan El{-}Bergmi and
Jos{\'{e}} Antonio Dobado Jimez and
Dolores Portal and
Jos{\'{e}} Molina Molina},
title = {Stabilization in neutral bicyclic sulfoxide compounds},
journal = {J. Comput. Chem.},
volume = {21},
number = {4},
pages = {322--327},
year = {2000},
url = {https://doi.org/10.1002/(SICI)1096-987X(200003)21:4\<322::AID-JCC7\>3.0.CO;2-F},
doi = {10.1002/(SICI)1096-987X(200003)21:4\<322::AID-JCC7\>3.0.CO;2-F},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/El-BergmiDPM00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ElezgarayS00,
author = {Juan Elezgaray and
Yves{-}Henri Sanejouand},
title = {Modal dynamics of proteins in water},
journal = {J. Comput. Chem.},
volume = {21},
number = {14},
pages = {1274--1282},
year = {2000},
url = {https://doi.org/10.1002/1096-987X(20001115)21:14\<1274::AID-JCC6\>3.0.CO;2-7},
doi = {10.1002/1096-987X(20001115)21:14\<1274::AID-JCC6\>3.0.CO;2-7},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ElezgarayS00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/FeldgusLGW00,
author = {Steven Feldgus and
Clark R. Landis and
Eric D. Glendening and
Frank Weinhold},
title = {Natural resonance theory. I. General formalism},
journal = {J. Comput. Chem.},
volume = {21},
number = {5},
pages = {411--413},
year = {2000},
url = {https://doi.org/10.1002/(SICI)1096-987X(20000415)21:5\<411::AID-JCC7\>3.0.CO;2-4},
doi = {10.1002/(SICI)1096-987X(20000415)21:5\<411::AID-JCC7\>3.0.CO;2-4},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/FeldgusLGW00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/FieldABMT00,
author = {Martin J. Field and
Marc Albe and
C{\'{e}}line Bret and
Flavien Proust{-}De Martin and
Aline Thomas},
title = {The dynamo library for molecular simulations using hybrid quantum
mechanical and molecular mechanical potentials},
journal = {J. Comput. Chem.},
volume = {21},
number = {12},
pages = {1088--1100},
year = {2000},
url = {https://doi.org/10.1002/1096-987X(200009)21:12\<1088::AID-JCC5\>3.0.CO;2-8},
doi = {10.1002/1096-987X(200009)21:12\<1088::AID-JCC5\>3.0.CO;2-8},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/FieldABMT00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/FoloppeM00,
author = {Nicolas Foloppe and
Alexander D. MacKerell Jr.},
title = {All-atom empirical force field for nucleic acids: I. Parameter optimization
based on small molecule and condensed phase macromolecular target
data},
journal = {J. Comput. Chem.},
volume = {21},
number = {2},
pages = {86--104},
year = {2000},
url = {https://doi.org/10.1002/(SICI)1096-987X(20000130)21:2\<86::AID-JCC2\>3.0.CO;2-G},
doi = {10.1002/(SICI)1096-987X(20000130)21:2\<86::AID-JCC2\>3.0.CO;2-G},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/FoloppeM00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ForesDSA00,
author = {Marta For{\'{e}}s and
Miquel Duran and
Miquel Sol{\`{a}} and
Ludwik Adamowicz},
title = {Theoretical characterization of intramolecular proton transfer in
the ground and the lowest-lying triplet excited states of 1-amino-3-propenal:
a methodological comparison},
journal = {J. Comput. Chem.},
volume = {21},
number = {4},
pages = {257--269},
year = {2000},
url = {https://doi.org/10.1002/(SICI)1096-987X(200003)21:4\<257::AID-JCC2\>3.0.CO;2-F},
doi = {10.1002/(SICI)1096-987X(200003)21:4\<257::AID-JCC2\>3.0.CO;2-F},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ForesDSA00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ForesterS00,
author = {Timothy R. Forester and
William Smith},
title = {SHAKE, rattle, and roll: Efficient constraint algorithms for linked
rigid bodies},
journal = {J. Comput. Chem.},
volume = {21},
number = {2},
pages = {157},
year = {2000},
url = {https://doi.org/10.1002/(SICI)1096-987X(20000130)21:2\<157::AID-JCC7\>3.0.CO;2-2},
doi = {10.1002/(SICI)1096-987X(20000130)21:2\<157::AID-JCC7\>3.0.CO;2-2},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ForesterS00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/FraderaDM00,
author = {Xavier Fradera and
Miquel Duran and
Jordi Mestres},
title = {Atomic transferability within the exchange-correlation density},
journal = {J. Comput. Chem.},
volume = {21},
number = {15},
pages = {1361--1374},
year = {2000},
url = {https://doi.org/10.1002/1096-987X(20001130)21:15\<1361::AID-JCC4\>3.0.CO;2-I},
doi = {10.1002/1096-987X(20001130)21:15\<1361::AID-JCC4\>3.0.CO;2-I},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/FraderaDM00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/FrankcombeS00,
author = {Terry J. Frankcombe and
Sean C. Smith},
title = {Solving the unimolecular master equation with a weighted subspace
projection method},
journal = {J. Comput. Chem.},
volume = {21},
number = {8},
pages = {592--606},
year = {2000},
url = {https://doi.org/10.1002/(SICI)1096-987X(200006)21:8\<592::AID-JCC2\>3.0.CO;2-2},
doi = {10.1002/(SICI)1096-987X(200006)21:8\<592::AID-JCC2\>3.0.CO;2-2},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/FrankcombeS00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/FusterSS00,
author = {Franck Fuster and
Alain Sevin and
Bernard Silvi},
title = {Determination of substitutional sites in heterocycles from the topological
analysis of the electron localization function {(ELF)}},
journal = {J. Comput. Chem.},
volume = {21},
number = {7},
pages = {509--514},
year = {2000},
url = {https://doi.org/10.1002/(SICI)1096-987X(200005)21:7\<509::AID-JCC1\>3.0.CO;2-Y},
doi = {10.1002/(SICI)1096-987X(200005)21:7\<509::AID-JCC1\>3.0.CO;2-Y},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/FusterSS00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Garcia-CruzCV00,
author = {Isidoro Garc{\'{\i}}a{-}Cruz and
Miguel Castro and
Annik Vivier Bunge},
title = {{DFT} and {MP2} molecular orbital determination of OH-toluene-O2 isomeric
structures in the atmospheric oxidation of toluene},
journal = {J. Comput. Chem.},
volume = {21},
number = {9},
pages = {716--730},
year = {2000},
url = {https://doi.org/10.1002/(SICI)1096-987X(20000715)21:9\<716::AID-JCC2\>3.0.CO;2-H},
doi = {10.1002/(SICI)1096-987X(20000715)21:9\<716::AID-JCC2\>3.0.CO;2-H},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Garcia-CruzCV00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GillGA00,
author = {Peter M. W. Gill and
Andrew T. B. Gilbert and
Terry R. Adams},
title = {Rapid evaluation of two-center two-electron integrals},
journal = {J. Comput. Chem.},
volume = {21},
number = {16},
pages = {1505--1510},
year = {2000},
url = {https://doi.org/10.1002/1096-987X(200012)21:16\<1505::AID-JCC7\>3.0.CO;2-4},
doi = {10.1002/1096-987X(200012)21:16\<1505::AID-JCC7\>3.0.CO;2-4},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/GillGA00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GisbergenGB00,
author = {Stan J. A. van Gisbergen and
C{\'{e}}lia Fonseca Guerra and
Evert Jan Baerends},
title = {Towards excitation energies and (hyper)polarizability calculations
of large molecules. Application of parallelization and linear scaling
techniques to time-dependent density functional response theory},
journal = {J. Comput. Chem.},
volume = {21},
number = {16},
pages = {1511--1523},
year = {2000},
url = {https://doi.org/10.1002/1096-987X(200012)21:16\<1511::AID-JCC8\>3.0.CO;2-C},
doi = {10.1002/1096-987X(200012)21:16\<1511::AID-JCC8\>3.0.CO;2-C},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/GisbergenGB00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GoodingWMFMHGR00,
author = {Stuart R. Gooding and
Peter J. Winn and
Richard I. Maurer and
Gy{\"{o}}rgy G. Ferenczy and
John R. Miller and
Jayne E. Harris and
D. Vaughan Griffiths and
Christopher A. Reynolds},
title = {Fully polarizable {QM/MM} calculations: An application to the nonbonded
iodine-oxygen interaction in dimethyl-2-iodobenzoylphosphonate},
journal = {J. Comput. Chem.},
volume = {21},
number = {6},
pages = {478--482},
year = {2000},
url = {https://doi.org/10.1002/(SICI)1096-987X(20000430)21:6\<478::AID-JCC6\>3.0.CO;2-D},
doi = {10.1002/(SICI)1096-987X(20000430)21:6\<478::AID-JCC6\>3.0.CO;2-D},
timestamp = {Thu, 05 May 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/GoodingWMFMHGR00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GrabuledaJK00,
author = {Xavier Grabuleda and
Carlos Jaime and
Peter A. Kollman},
title = {Molecular dynamics simulation studies of liquid acetonitrile: New
six-site model},
journal = {J. Comput. Chem.},
volume = {21},
number = {10},
pages = {901--908},
year = {2000},
url = {https://doi.org/10.1002/1096-987X(20000730)21:10\<901::AID-JCC7\>3.0.CO;2-F},
doi = {10.1002/1096-987X(20000730)21:10\<901::AID-JCC7\>3.0.CO;2-F},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/GrabuledaJK00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GreatbanksGLR00,
author = {Stephen P. Greatbanks and
Jill E. Gready and
Ajay C. Limaye and
Alistair P. Rendell},
title = {Comparison of enzyme polarization of ligands and charge-transfer effects
for dihydrofolate reductase using point-charge embedded ab initio
quantum mechanical and linear-scaling semiempirical quantum mechanical
methods},
journal = {J. Comput. Chem.},
volume = {21},
number = {9},
pages = {788--811},
year = {2000},
url = {https://doi.org/10.1002/(SICI)1096-987X(20000715)21:9\<788::AID-JCC7\>3.0.CO;2-Q},
doi = {10.1002/(SICI)1096-987X(20000715)21:9\<788::AID-JCC7\>3.0.CO;2-Q},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/GreatbanksGLR00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/HallHBH00,
author = {Richard J. Hall and
Sally A. Hindle and
Neil A. Burton and
Ian H. Hillier},
title = {Aspects of hybrid {QM/MM} calculations: The treatment of the {QM/MM}
interface region and geometry optimization with an application to
chorismate mutase},
journal = {J. Comput. Chem.},
volume = {21},
number = {16},
pages = {1433--1441},
year = {2000},
url = {https://doi.org/10.1002/1096-987X(200012)21:16\<1433::AID-JCC2\>3.0.CO;2-P},
doi = {10.1002/1096-987X(200012)21:16\<1433::AID-JCC2\>3.0.CO;2-P},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/HallHBH00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/HartPP00,
author = {Reece K. Hart and
Rohit V. Pappu and
Jay W. Ponder},
title = {Exploring the similarities between potential smoothing and simulated
annealing},
journal = {J. Comput. Chem.},
volume = {21},
number = {7},
pages = {531--552},
year = {2000},
url = {https://doi.org/10.1002/(SICI)1096-987X(200005)21:7\<531::AID-JCC3\>3.0.CO;2-C},
doi = {10.1002/(SICI)1096-987X(200005)21:7\<531::AID-JCC3\>3.0.CO;2-C},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/HartPP00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/HeadleyS00,
author = {Allan D. Headley and
Stephen D. Starnes},
title = {Theoretical analysis of fluoroglycine conformers},
journal = {J. Comput. Chem.},
volume = {21},
number = {6},
pages = {426--431},
year = {2000},
url = {https://doi.org/10.1002/(SICI)1096-987X(20000430)21:6\<426::AID-JCC2\>3.0.CO;2-\%23},
doi = {10.1002/(SICI)1096-987X(20000430)21:6\<426::AID-JCC2\>3.0.CO;2-\%23},
timestamp = {Mon, 30 Oct 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/HeadleyS00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Hinsen00,
author = {Konrad Hinsen},
title = {The molecular modeling toolkit: {A} new approach to molecular simulations},
journal = {J. Comput. Chem.},
volume = {21},
number = {2},
pages = {79--85},
year = {2000},
url = {https://doi.org/10.1002/(SICI)1096-987X(20000130)21:2\<79::AID-JCC1\>3.0.CO;2-B},
doi = {10.1002/(SICI)1096-987X(20000130)21:2\<79::AID-JCC1\>3.0.CO;2-B},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Hinsen00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/HolstBW00,
author = {Michael J. Holst and
Nathan A. Baker and
Feng Wang},
title = {Adaptive multilevel finite element solution of the Poisson-Boltzmann
equation I. Algorithms and examples},
journal = {J. Comput. Chem.},
volume = {21},
number = {15},
pages = {1319--1342},
year = {2000},
url = {https://doi.org/10.1002/1096-987X(20001130)21:15\<1319::AID-JCC1\>3.0.CO;2-8},
doi = {10.1002/1096-987X(20001130)21:15\<1319::AID-JCC1\>3.0.CO;2-8},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/HolstBW00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/HolstBW00a,
author = {Michael J. Holst and
Nathan A. Baker and
Feng Wang},
title = {Adaptive multilevel finite element solution of the Poisson-Boltzmann
equation {II.} Refinement at solvent-accessible surfaces in biomolecular
systems},
journal = {J. Comput. Chem.},
volume = {21},
number = {15},
pages = {1343--1352},
year = {2000},
url = {https://doi.org/10.1002/1096-987X(20001130)21:15\<1343::AID-JCC2\>3.0.CO;2-K},
doi = {10.1002/1096-987X(20001130)21:15\<1343::AID-JCC2\>3.0.CO;2-K},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/HolstBW00a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/HongSWW00,
author = {Gongyi Hong and
Marek Strajbl and
Tomasz A. Wesolowski and
Arieh Warshel},
title = {Constraining the electron densities in {DFT} method as an effective
way for ab initio studies of metal-catalyzed reactions},
journal = {J. Comput. Chem.},
volume = {21},
number = {16},
pages = {1554--1561},
year = {2000},
url = {https://doi.org/10.1002/1096-987X(200012)21:16\<1554::AID-JCC12\>3.0.CO;2-I},
doi = {10.1002/1096-987X(200012)21:16\<1554::AID-JCC12\>3.0.CO;2-I},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/HongSWW00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/IzzoK00,
author = {Roberto Izzo and
Martin Klessinger},
title = {Optimization of conical intersections using the semiempirical {MNDOC-CI}
method with analytic gradients},
journal = {J. Comput. Chem.},
volume = {21},
number = {1},
pages = {52--62},
year = {2000},
url = {https://doi.org/10.1002/(SICI)1096-987X(20000115)21:1\<52::AID-JCC6\>3.0.CO;2-7},
doi = {10.1002/(SICI)1096-987X(20000115)21:1\<52::AID-JCC6\>3.0.CO;2-7},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/IzzoK00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/JakalianBJB00,
author = {Araz Jakalian and
Bruce L. Bush and
David B. Jack and
Christopher I. Bayly},
title = {Fast, efficient generation of high-quality atomic charges. {AM1-BCC}
model: I. Method},
journal = {J. Comput. Chem.},
volume = {21},
number = {2},
pages = {132--146},
year = {2000},
url = {https://doi.org/10.1002/(SICI)1096-987X(20000130)21:2\<132::AID-JCC5\>3.0.CO;2-P},
doi = {10.1002/(SICI)1096-987X(20000130)21:2\<132::AID-JCC5\>3.0.CO;2-P},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/JakalianBJB00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/JakliPFCSC00,
author = {Imre J{\'{a}}kli and
Andr{\'{a}}s Perczel and
{\"{O}}d{\"{o}}n Farkas and
Attila G. Cs{\'{a}}sz{\'{a}}r and
Carlos P. Sosa and
Imre G. Csizmadia},
title = {Peptide models {XXIII.} Conformational model for polar side-chain
containing amino acid residues: {A} comprehensive analysis of RHF,
DFT, and {MP2} properties of {HCO-L-SER-NH2}},
journal = {J. Comput. Chem.},
volume = {21},
number = {8},
pages = {626--655},
year = {2000},
url = {https://doi.org/10.1002/(SICI)1096-987X(200006)21:8\<626::AID-JCC4\>3.0.CO;2-P},
doi = {10.1002/(SICI)1096-987X(200006)21:8\<626::AID-JCC4\>3.0.CO;2-P},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/JakliPFCSC00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/JenkinsJKPS00,
author = {H. Donald B. Jenkins and
Luminita C. Jitariu and
Ingo Krossing and
Jack Passmore and
Reijo Suontamo},
title = {Basis set and correlation effects in the calculation of accurate gas
phase dimerization energies of two {M+2} to give {M2+4} {(M} = S,
Se)},
journal = {J. Comput. Chem.},
volume = {21},
number = {3},
pages = {218--226},
year = {2000},
url = {https://doi.org/10.1002/(SICI)1096-987X(200002)21:3\<218::AID-JCC5\>3.0.CO;2-B},
doi = {10.1002/(SICI)1096-987X(200002)21:3\<218::AID-JCC5\>3.0.CO;2-B},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/JenkinsJKPS00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/JugGH00,
author = {Karl Jug and
Gerald Geudtner and
Thorsten Homann},
title = {{MSINDO} parameterization for third-row main group elements},
journal = {J. Comput. Chem.},
volume = {21},
number = {11},
pages = {974--987},
year = {2000},
url = {https://doi.org/10.1002/1096-987X(200008)21:11\<974::AID-JCC7\>3.0.CO;2-X},
doi = {10.1002/1096-987X(200008)21:11\<974::AID-JCC7\>3.0.CO;2-X},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/JugGH00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/JugW00,
author = {Karl Jug and
Daniel Wichmann},
title = {{MSINDO} study of large silsesquioxanes},
journal = {J. Comput. Chem.},
volume = {21},
number = {16},
pages = {1549--1553},
year = {2000},
url = {https://doi.org/10.1002/1096-987X(200012)21:16\<1549::AID-JCC11\>3.0.CO;2-J},
doi = {10.1002/1096-987X(200012)21:16\<1549::AID-JCC11\>3.0.CO;2-J},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/JugW00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KawataM00,
author = {Masaaki Kawata and
Masuhiro Mikami},
title = {Computationally efficient canonical molecular dynamics simulations
by using a multiple time-step integrator algorithm combined with the
particle mesh Ewald method and with the fast multipole method},
journal = {J. Comput. Chem.},
volume = {21},
number = {3},
pages = {201--217},
year = {2000},
url = {https://doi.org/10.1002/(SICI)1096-987X(200002)21:3\<201::AID-JCC4\>3.0.CO;2-\%23},
doi = {10.1002/(SICI)1096-987X(200002)21:3\<201::AID-JCC4\>3.0.CO;2-\%23},
timestamp = {Mon, 30 Oct 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/KawataM00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KdzierskiSK00,
author = {Pawel Kdzierski and
W. Andrzej Sokalski and
Morris Krauss},
title = {Nonempirical analysis of nature of catalytic effects in ribonuclease
{A} active site},
journal = {J. Comput. Chem.},
volume = {21},
number = {6},
pages = {432--445},
year = {2000},
url = {https://doi.org/10.1002/(SICI)1096-987X(20000430)21:6\<432::AID-JCC3\>3.0.CO;2-7},
doi = {10.1002/(SICI)1096-987X(20000430)21:6\<432::AID-JCC3\>3.0.CO;2-7},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KdzierskiSK00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KhandoginHY00,
author = {Jana Khandogin and
Anguang Hu and
Darrin M. York},
title = {Electronic structure properties of solvated biomolecules: {A} quantum
approach for macromolecular characterization},
journal = {J. Comput. Chem.},
volume = {21},
number = {16},
pages = {1562--1571},
year = {2000},
url = {https://doi.org/10.1002/1096-987X(200012)21:16\<1562::AID-JCC13\>3.0.CO;2-E},
doi = {10.1002/1096-987X(200012)21:16\<1562::AID-JCC13\>3.0.CO;2-E},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KhandoginHY00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KholmurodovSYDE00,
author = {Kholmirzo Kholmurodov and
William Smith and
Kenji Yasuoka and
Thomas A. Darden and
Toshikazu Ebisuzaki},
title = {A smooth-particle mesh Ewald method for DL{\_}POLY molecular dynamics
simulation package on the Fujitsu {VPP700}},
journal = {J. Comput. Chem.},
volume = {21},
number = {13},
pages = {1187--1191},
year = {2000},
url = {https://doi.org/10.1002/1096-987X(200010)21:13\<1187::AID-JCC7\>3.0.CO;2-7},
doi = {10.1002/1096-987X(200010)21:13\<1187::AID-JCC7\>3.0.CO;2-7},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KholmurodovSYDE00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KirtmanCL00,
author = {Bernard Kirtman and
Beno{\^{\i}}t Champagne and
Josep M. Luis},
title = {Efficient treatment of the effect of vibrations on electrical, magnetic,
and spectroscopic properties},
journal = {J. Comput. Chem.},
volume = {21},
number = {16},
pages = {1572--1588},
year = {2000},
url = {https://doi.org/10.1002/1096-987X(200012)21:16\<1572::AID-JCC14\>3.0.CO;2-8},
doi = {10.1002/1096-987X(200012)21:16\<1572::AID-JCC14\>3.0.CO;2-8},
timestamp = {Fri, 19 Apr 2024 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KirtmanCL00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Knight00,
author = {Eugene T. Knight},
title = {A radial probability density function for analysis of canonical molecular
orbitals},
journal = {J. Comput. Chem.},
volume = {21},
number = {4},
pages = {310--321},
year = {2000},
url = {https://doi.org/10.1002/(SICI)1096-987X(200003)21:4\<310::AID-JCC6\>3.0.CO;2-P},
doi = {10.1002/(SICI)1096-987X(200003)21:4\<310::AID-JCC6\>3.0.CO;2-P},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Knight00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KoehlerV00,
author = {Ryan T. Koehler and
Hugo O. Villar},
title = {Design of screening libraries biased for pharmaceutical discovery},
journal = {J. Comput. Chem.},
volume = {21},
number = {13},
pages = {1145--1152},
year = {2000},
url = {https://doi.org/10.1002/1096-987X(200010)21:13\<1145::AID-JCC3\>3.0.CO;2-T},
doi = {10.1002/1096-987X(200010)21:13\<1145::AID-JCC3\>3.0.CO;2-T},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KoehlerV00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KongWKSAFLLGAOGKRMNSBMDDZKBBVOHHIFWJGHP00,
author = {Jing Kong and
Christopher A. White and
Anna I. Krylov and
David Sherrill and
Ross D. Adamson and
Thomas R. Furlani and
Michael S. Lee and
Aaron M. Lee and
Steven R. Gwaltney and
Terry R. Adams and
Christian Ochsenfeld and
Andrew T. B. Gilbert and
Gary S. Kedziora and
Vitaly A. Rassolov and
David R. Maurice and
Nikhil Nair and
Yihan Shao and
Nicholas A. Besley and
Paul E. Maslen and
Jeremy P. Dombroski and
Holger Daschel and
Weimin Zhang and
Prakashan P. Korambath and
Jon Baker and
Edward F. C. Byrd and
Troy A. Van Voorhis and
Manabu Oumi and
So Hirata and
Chao{-}Ping Hsu and
Naoto Ishikawa and
Jan Flori{\'{a}}n and
Arieh Warshel and
Benny G. Johnson and
Peter M. W. Gill and
Martin Head{-}Gordon and
John A. Pople},
title = {Q-Chem 2.0: a high-performance ab initio electronic structure program
package},
journal = {J. Comput. Chem.},
volume = {21},
number = {16},
pages = {1532--1548},
year = {2000},
url = {https://doi.org/10.1002/1096-987X(200012)21:16\<1532::AID-JCC10\>3.0.CO;2-W},
doi = {10.1002/1096-987X(200012)21:16\<1532::AID-JCC10\>3.0.CO;2-W},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KongWKSAFLLGAOGKRMNSBMDDZKBBVOHHIFWJGHP00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LaValleFKL00,
author = {Steven M. LaValle and
Paul W. Finn and
Lydia E. Kavraki and
Jean{-}Claude Latombe},
title = {A randomized kinematics-based approach to pharmacophore-constrained
conformational search and database screening},
journal = {J. Comput. Chem.},
volume = {21},
number = {9},
pages = {731--747},
year = {2000},
url = {https://doi.org/10.1002/(SICI)1096-987X(20000715)21:9\<731::AID-JCC3\>3.0.CO;2-R},
doi = {10.1002/(SICI)1096-987X(20000715)21:9\<731::AID-JCC3\>3.0.CO;2-R},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LaValleFKL00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LamprechtL00,
author = {Delanie Lamprecht and
Gert J. Lamprecht},
title = {A molecular mechanics force field for rhodium(I) carbonyl phosphine
complexes and its application on the oxidative addition reactions
of these complexes},
journal = {J. Comput. Chem.},
volume = {21},
number = {8},
pages = {692--703},
year = {2000},
url = {https://doi.org/10.1002/(SICI)1096-987X(200006)21:8\<692::AID-JCC8\>3.0.CO;2-I},
doi = {10.1002/(SICI)1096-987X(200006)21:8\<692::AID-JCC8\>3.0.CO;2-I},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LamprechtL00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LeeMLKKH00,
author = {Young Joo Lee and
Jae Yeol Maeng and
Eok{-}Kyun Lee and
Bongsoo Kim and
Sehun Kim and
Kyu{-}Kwang Han},
title = {Melting behaviors of icosahedral metal clusters studied by Monte Carlo
simulations},
journal = {J. Comput. Chem.},
volume = {21},
number = {5},
pages = {380--387},
year = {2000},
url = {https://doi.org/10.1002/(SICI)1096-987X(20000415)21:5\<380::AID-JCC4\>3.0.CO;2-C},
doi = {10.1002/(SICI)1096-987X(20000415)21:5\<380::AID-JCC4\>3.0.CO;2-C},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LeeMLKKH00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LiangSWB00,
author = {Guyan Liang and
Jennifer B. Sorensen and
David Whitmire and
J. Phillip Bowen},
title = {Molecular mechanics {(MM3)} parameterization for oxocarbenium ions},
journal = {J. Comput. Chem.},
volume = {21},
number = {5},
pages = {329--339},
year = {2000},
url = {https://doi.org/10.1002/(SICI)1096-987X(20000415)21:5\<329::AID-JCC1\>3.0.CO;2-0},
doi = {10.1002/(SICI)1096-987X(20000415)21:5\<329::AID-JCC1\>3.0.CO;2-0},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LiangSWB00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Lipkowitz00,
author = {Kenny B. Lipkowitz},
title = {Book review},
journal = {J. Comput. Chem.},
volume = {21},
number = {1},
pages = {77--78},
year = {2000},
url = {https://doi.org/10.1002/(SICI)1096-987X(20000115)21:1\<77::AID-JCC9\>3.0.CO;2-I},
doi = {10.1002/(SICI)1096-987X(20000115)21:1\<77::AID-JCC9\>3.0.CO;2-I},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Lipkowitz00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MaLA00,
author = {Buyong Ma and
Jenn{-}Huei Lii and
Norman L. Allinger},
title = {Molecular polarizabilities and induced dipole moments in molecular
mechanics},
journal = {J. Comput. Chem.},
volume = {21},
number = {10},
pages = {813--825},
year = {2000},
url = {https://doi.org/10.1002/1096-987X(20000730)21:10\<813::AID-JCC1\>3.0.CO;2-T},
doi = {10.1002/1096-987X(20000730)21:10\<813::AID-JCC1\>3.0.CO;2-T},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MaLA00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MacKerellB00,
author = {Alexander D. MacKerell Jr. and
Nilesh K. Banavali},
title = {All-atom empirical force field for nucleic acids: {II.} Application
to molecular dynamics simulations of {DNA} and {RNA} in solution},
journal = {J. Comput. Chem.},
volume = {21},
number = {2},
pages = {105--120},
year = {2000},
url = {https://doi.org/10.1002/(SICI)1096-987X(20000130)21:2\<105::AID-JCC3\>3.0.CO;2-P},
doi = {10.1002/(SICI)1096-987X(20000130)21:2\<105::AID-JCC3\>3.0.CO;2-P},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MacKerellB00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MarechalBMLMP00,
author = {Jean{-}Didier Mar{\'{e}}chal and
Guada Barea and
Feliu Maseras and
Agust{\'{\i}} Lled{\'{o}}s and
Liliane Mouawad and
David P{\'{e}}rahia},
title = {Theoretical modeling of the heme group with a hybrid {QM/MM} method},
journal = {J. Comput. Chem.},
volume = {21},
number = {4},
pages = {282--294},
year = {2000},
url = {https://doi.org/10.1002/(SICI)1096-987X(200003)21:4\<282::AID-JCC4\>3.0.CO;2-L},
doi = {10.1002/(SICI)1096-987X(200003)21:4\<282::AID-JCC4\>3.0.CO;2-L},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MarechalBMLMP00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MayerM00,
author = {Bernd Mayer and
Giancarlo Marconi},
title = {Circular dichroic constrained structure optimization of homoalanine
peptides},
journal = {J. Comput. Chem.},
volume = {21},
number = {4},
pages = {270--281},
year = {2000},
url = {https://doi.org/10.1002/(SICI)1096-987X(200003)21:4\<270::AID-JCC3\>3.0.CO;2-V},
doi = {10.1002/(SICI)1096-987X(200003)21:4\<270::AID-JCC3\>3.0.CO;2-V},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MayerM00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MelendezGDS00,
author = {Fco. Javier Mel{\'{e}}ndez and
Blanca Gallego Luxan and
Jean Demaison and
Yves G. Smeyers},
title = {Ab initio determination of the infrared phosphine torsion spectrum
in vinylphosphine with {ZPE} correction},
journal = {J. Comput. Chem.},
volume = {21},
number = {13},
pages = {1167--1175},
year = {2000},
url = {https://doi.org/10.1002/1096-987X(200010)21:13\<1167::AID-JCC5\>3.0.CO;2-F},
doi = {10.1002/1096-987X(200010)21:13\<1167::AID-JCC5\>3.0.CO;2-F},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MelendezGDS00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MerceroBLFUP00,
author = {Jose M. Mercero and
Paul Barrett and
Cheuk W. Lam and
Joseph E. Fowler and
Jesus M. Ugalde and
Lee G. Pedersen},
title = {Quantum mechanical calculations on phosphate hydrolysis reactions},
journal = {J. Comput. Chem.},
volume = {21},
number = {1},
pages = {43--51},
year = {2000},
url = {https://doi.org/10.1002/(SICI)1096-987X(20000115)21:1\<43::AID-JCC5\>3.0.CO;2-8},
doi = {10.1002/(SICI)1096-987X(20000115)21:1\<43::AID-JCC5\>3.0.CO;2-8},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MerceroBLFUP00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MitchellS00,
author = {Anthony S. Mitchell and
Mark A. Spackman},
title = {Molecular surfaces from the promolecule: {A} comparison with Hartree-Fock
ab initio electron density surfaces},
journal = {J. Comput. Chem.},
volume = {21},
number = {11},
pages = {933--942},
year = {2000},
url = {https://doi.org/10.1002/1096-987X(200008)21:11\<933::AID-JCC3\>3.0.CO;2-F},
doi = {10.1002/1096-987X(200008)21:11\<933::AID-JCC3\>3.0.CO;2-F},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MitchellS00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MoG00,
author = {Yirong Mo and
Jiali Gao},
title = {Ab initio {QM/MM} simulations with a molecular orbital-valence bond
{(MOVB)} method: application to an {SN2} reaction in water},
journal = {J. Comput. Chem.},
volume = {21},
number = {16},
pages = {1458--1469},
year = {2000},
url = {https://doi.org/10.1002/1096-987X(200012)21:16\<1458::AID-JCC4\>3.0.CO;2-2},
doi = {10.1002/1096-987X(200012)21:16\<1458::AID-JCC4\>3.0.CO;2-2},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MoG00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MomanyW00,
author = {Frank A. Momany and
Julious L. Willett},
title = {Computational studies on carbohydrates: I. Density functional ab initio
geometry optimization on maltose conformations},
journal = {J. Comput. Chem.},
volume = {21},
number = {13},
pages = {1204--1219},
year = {2000},
url = {https://doi.org/10.1002/1096-987X(200010)21:13\<1204::AID-JCC9\>3.0.CO;2-F},
doi = {10.1002/1096-987X(200010)21:13\<1204::AID-JCC9\>3.0.CO;2-F},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MomanyW00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MoralesGAR00,
author = {Luis B. Morales and
Ram{\'{o}}n Gardu{\~{n}}o{-}Ju{\'{a}}rez and
J. M. Aguilar{-}Alvarado and
F. J. Riveros{-}Castro},
title = {A parallel tabu search for conformational energy optimization of oligopeptides},
journal = {J. Comput. Chem.},
volume = {21},
number = {2},
pages = {147--156},
year = {2000},
url = {https://doi.org/10.1002/(SICI)1096-987X(20000130)21:2\<147::AID-JCC6\>3.0.CO;2-6},
doi = {10.1002/(SICI)1096-987X(20000130)21:2\<147::AID-JCC6\>3.0.CO;2-6},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MoralesGAR00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MoskalevaL00,
author = {Ludmila V. Moskaleva and
Ming{-}Chang Lin},
title = {Unimolecular isomerization/decomposition of cyclopentadienyl and related
bimolecular reverse process: ab initio MO/statistical theory study},
journal = {J. Comput. Chem.},
volume = {21},
number = {6},
pages = {415--425},
year = {2000},
url = {https://doi.org/10.1002/(SICI)1096-987X(20000430)21:6\<415::AID-JCC1\>3.0.CO;2-6},
doi = {10.1002/(SICI)1096-987X(20000430)21:6\<415::AID-JCC1\>3.0.CO;2-6},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MoskalevaL00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MurphyPF00,
author = {Robert B. Murphy and
Dean M. Philipp and
Richard A. Friesner},
title = {A mixed quantum mechanics/molecular mechanics {(QM/MM)} method for
large-scale modeling of chemistry in protein environments},
journal = {J. Comput. Chem.},
volume = {21},
number = {16},
pages = {1442--1457},
year = {2000},
url = {https://doi.org/10.1002/1096-987X(200012)21:16\<1442::AID-JCC3\>3.0.CO;2-O},
doi = {10.1002/1096-987X(200012)21:16\<1442::AID-JCC3\>3.0.CO;2-O},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MurphyPF00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/NakagawaTH00,
author = {Yoshinao Nakagawa and
Nobuo Tajima and
Kimihiko Hirao},
title = {A theoretical study of catalytic hydration reactions of ethylene},
journal = {J. Comput. Chem.},
volume = {21},
number = {14},
pages = {1292--1304},
year = {2000},
url = {https://doi.org/10.1002/1096-987X(20001115)21:14\<1292::AID-JCC8\>3.0.CO;2-5},
doi = {10.1002/1096-987X(20001115)21:14\<1292::AID-JCC8\>3.0.CO;2-5},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/NakagawaTH00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ODonohueMLBT00,
author = {M. F. O'Donohue and
E. Minasian and
Simon Joshua Leach and
Antony W. Burgess and
Herbert R. Treutlein},
title = {{PEPCAT} - {A} new tool for conformational analysis of peptides},
journal = {J. Comput. Chem.},
volume = {21},
number = {6},
pages = {446--461},
year = {2000},
url = {https://doi.org/10.1002/(SICI)1096-987X(20000430)21:6\<446::AID-JCC4\>3.0.CO;2-S},
doi = {10.1002/(SICI)1096-987X(20000430)21:6\<446::AID-JCC4\>3.0.CO;2-S},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ODonohueMLBT00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/OnoNHN00,
author = {Satoshi Ono and
Nobuyuki Nakajima and
Junichi Higo and
Haruki Nakamura},
title = {Peptide free-energy profile is strongly dependent on the force field:
Comparison of {C96} and {AMBER95}},
journal = {J. Comput. Chem.},
volume = {21},
number = {9},
pages = {748--762},
year = {2000},
url = {https://doi.org/10.1002/(SICI)1096-987X(20000715)21:9\<748::AID-JCC4\>3.0.CO;2-2},
doi = {10.1002/(SICI)1096-987X(20000715)21:9\<748::AID-JCC4\>3.0.CO;2-2},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/OnoNHN00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/PerczelC00,
author = {Andr{\'{a}}s Perczel and
Attila G. Cs{\'{a}}sz{\'{a}}r},
title = {Toward direct determination of conformations of protein building units
from multidimensional {NMR} experiments I. {A} theoretical case study
of For-Gly-NH2 and For-L-Ala-NH2},
journal = {J. Comput. Chem.},
volume = {21},
number = {10},
pages = {882--900},
year = {2000},
url = {https://doi.org/10.1002/1096-987X(20000730)21:10\<882::AID-JCC6\>3.0.CO;2-A},
doi = {10.1002/1096-987X(20000730)21:10\<882::AID-JCC6\>3.0.CO;2-A},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/PerczelC00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/PernpointnerVJB00,
author = {Markus Pernpointner and
Lucas Visscher and
Wibe A. de Jong and
Ria Broer},
title = {Parallelization of four-component calculations. I. Integral generation,
SCF, and four-index transformation in the Dirac-Fock package {MOLFDIR}},
journal = {J. Comput. Chem.},
volume = {21},
number = {13},
pages = {1176--1186},
year = {2000},
url = {https://doi.org/10.1002/1096-987X(200010)21:13\<1176::AID-JCC6\>3.0.CO;2-E},
doi = {10.1002/1096-987X(200010)21:13\<1176::AID-JCC6\>3.0.CO;2-E},
timestamp = {Thu, 09 Dec 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/PernpointnerVJB00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/PerssonBZ00,
author = {Petter Persson and
Johnny Bustad and
Michael C. Zerner},
title = {{INDO} calculations of small copper clusters and {CO} adsorbed on
copper(100) surfaces},
journal = {J. Comput. Chem.},
volume = {21},
number = {14},
pages = {1221--1228},
year = {2000},
url = {https://doi.org/10.1002/1096-987X(20001115)21:14\<1221::AID-JCC1\>3.0.CO;2-\%23},
doi = {10.1002/1096-987X(20001115)21:14\<1221::AID-JCC1\>3.0.CO;2-\%23},
timestamp = {Mon, 30 Oct 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/PerssonBZ00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/PierceSDM00,
author = {Niles A. Pierce and
Jan A. Spriet and
J. Desmet and
Stephen L. Mayo},
title = {Conformational splitting: {A} more powerful criterion for dead-end
elimination},
journal = {J. Comput. Chem.},
volume = {21},
number = {11},
pages = {999--1009},
year = {2000},
url = {https://doi.org/10.1002/1096-987X(200008)21:11\<999::AID-JCC9\>3.0.CO;2-A},
doi = {10.1002/1096-987X(200008)21:11\<999::AID-JCC9\>3.0.CO;2-A},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/PierceSDM00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Rao00,
author = {Sreedhara V. Rao},
title = {Mechanism of some 1: 2 hydrogen transfer reactions through bond variation
indices},
journal = {J. Comput. Chem.},
volume = {21},
number = {14},
pages = {1283--1291},
year = {2000},
url = {https://doi.org/10.1002/1096-987X(20001115)21:14\<1283::AID-JCC7\>3.0.CO;2-6},
doi = {10.1002/1096-987X(20001115)21:14\<1283::AID-JCC7\>3.0.CO;2-6},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Rao00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Raos00,
author = {Nenad Raos},
title = {Iterative method for finding the low-energy conformations based on
the concept of molecular volumes},
journal = {J. Comput. Chem.},
volume = {21},
number = {15},
pages = {1353--1360},
year = {2000},
url = {https://doi.org/10.1002/1096-987X(20001130)21:15\<1353::AID-JCC3\>3.0.CO;2-G},
doi = {10.1002/1096-987X(20001130)21:15\<1353::AID-JCC3\>3.0.CO;2-G},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Raos00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/RioLMS00,
author = {E. Del R{\'{\i}}o and
Ram{\'{o}}n L{\'{o}}pez and
Mar{\'{\i}}a Isabel Men{\'{e}}ndez Rodr{\'{\i}}guez and
Tom{\'{a}}s Luis Sordo},
title = {A theoretical study of the reaction of {HCO+} with {C2H2}},
journal = {J. Comput. Chem.},
volume = {21},
number = {1},
pages = {35--42},
year = {2000},
url = {https://doi.org/10.1002/(SICI)1096-987X(20000115)21:1\<35::AID-JCC4\>3.0.CO;2-6},
doi = {10.1002/(SICI)1096-987X(20000115)21:1\<35::AID-JCC4\>3.0.CO;2-6},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/RioLMS00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/RochaA00,
author = {Willian R. Rocha and
Wagner B. De Almeida},
title = {Carbonyl insertion reaction into the PtC bond in heterobimetallic
Pt(SnCl3)(PH3)2(CO)(CH3) compound: Theoretical study},
journal = {J. Comput. Chem.},
volume = {21},
number = {8},
pages = {668--674},
year = {2000},
url = {https://doi.org/10.1002/(SICI)1096-987X(200006)21:8\<668::AID-JCC6\>3.0.CO;2-9},
doi = {10.1002/(SICI)1096-987X(200006)21:8\<668::AID-JCC6\>3.0.CO;2-9},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/RochaA00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/RogalewiczOG00,
author = {Francoise Rogalewicz and
Gilles Ohanessian and
Nohad Gresh},
title = {Interaction of neutral and zwitterionic glycine with Zn2+ in gas phase:
ab initio and {SIBFA} molecular mechanics calculations},
journal = {J. Comput. Chem.},
volume = {21},
number = {11},
pages = {963--973},
year = {2000},
url = {https://doi.org/10.1002/1096-987X(200008)21:11\<963::AID-JCC6\>3.0.CO;2-3},
doi = {10.1002/1096-987X(200008)21:11\<963::AID-JCC6\>3.0.CO;2-3},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/RogalewiczOG00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/RousseauM00,
author = {Emmanuelle Rousseau and
Didier Mathieu},
title = {Atom equivalents for converting {DFT} energies calculated on molecular
mechanics structures to formation enthalpies},
journal = {J. Comput. Chem.},
volume = {21},
number = {5},
pages = {367--379},
year = {2000},
url = {https://doi.org/10.1002/(SICI)1096-987X(20000415)21:5\<367::AID-JCC3\>3.0.CO;2-X},
doi = {10.1002/(SICI)1096-987X(20000415)21:5\<367::AID-JCC3\>3.0.CO;2-X},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/RousseauM00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/RussoTG00,
author = {Nino Russo and
Marirosa Toscano and
Andr{\'{e}} Grand},
title = {Theoretical determination of electron affinity and ionization potential
of {DNA} and {RNA} bases},
journal = {J. Comput. Chem.},
volume = {21},
number = {14},
pages = {1243--1250},
year = {2000},
url = {https://doi.org/10.1002/1096-987X(20001115)21:14\<1243::AID-JCC3\>3.0.CO;2-M},
doi = {10.1002/1096-987X(20001115)21:14\<1243::AID-JCC3\>3.0.CO;2-M},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/RussoTG00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SanchezMEV00,
author = {M. Luz S{\'{a}}nchez and
M. Elena Mart{\'{\i}}n and
Manuel Angel Aguilar Espinosa and
Francisco Javier Olivares del Valle},
title = {Solvent effects by means of averaged solvent electrostatic potentials:
Coupled method},
journal = {J. Comput. Chem.},
volume = {21},
number = {9},
pages = {705--715},
year = {2000},
url = {https://doi.org/10.1002/(SICI)1096-987X(20000715)21:9\<705::AID-JCC1\>3.0.CO;2-O},
doi = {10.1002/(SICI)1096-987X(20000715)21:9\<705::AID-JCC1\>3.0.CO;2-O},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SanchezMEV00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SarmaN00,
author = {C. R. Sarma and
A. V. V. Nampoothiri},
title = {A labeling scheme for young tableaux spanning representations of permutation
group {S(N)}},
journal = {J. Comput. Chem.},
volume = {21},
number = {3},
pages = {185--190},
year = {2000},
url = {https://doi.org/10.1002/(SICI)1096-987X(200002)21:3\<185::AID-JCC2\>3.0.CO;2-P},
doi = {10.1002/(SICI)1096-987X(200002)21:3\<185::AID-JCC2\>3.0.CO;2-P},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SarmaN00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SauerS00,
author = {Joachim Sauer and
Marek Sierka},
title = {Combining quantum mechanics and interatomic potential functions in
ab initio studies of extended systems},
journal = {J. Comput. Chem.},
volume = {21},
number = {16},
pages = {1470--1493},
year = {2000},
url = {https://doi.org/10.1002/1096-987X(200012)21:16\<1470::AID-JCC5\>3.0.CO;2-L},
doi = {10.1002/1096-987X(200012)21:16\<1470::AID-JCC5\>3.0.CO;2-L},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SauerS00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SayanoKGS00,
author = {Kenji Sayano and
Hidetoshi Kono and
M. Michael Gromiha and
Akinori Sarai},
title = {Multicanonical Monte Carlo calculation of the free-energy map of the
base-amino acid interaction},
journal = {J. Comput. Chem.},
volume = {21},
number = {11},
pages = {954--962},
year = {2000},
url = {https://doi.org/10.1002/1096-987X(200008)21:11\<954::AID-JCC5\>3.0.CO;2-4},
doi = {10.1002/1096-987X(200008)21:11\<954::AID-JCC5\>3.0.CO;2-4},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SayanoKGS00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Schuurmann00,
author = {Gerrit Sch{\"{u}}{\"{u}}rmann},
title = {Prediction of Henry's law constant of benzene derivatives using quantum
chemical continuum-solvation models},
journal = {J. Comput. Chem.},
volume = {21},
number = {1},
pages = {17--34},
year = {2000},
url = {https://doi.org/10.1002/(SICI)1096-987X(20000115)21:1\<17::AID-JCC3\>3.0.CO;2-5},
doi = {10.1002/(SICI)1096-987X(20000115)21:1\<17::AID-JCC3\>3.0.CO;2-5},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Schuurmann00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ShuklaMKM00,
author = {Manish Kumar Shukla and
S. K. Mishra and
Anil Kumar and
P. C. Mishra},
title = {An ab initio study of excited states of guanine in the gas phase and
aqueous media: Electronic transitions and mechanism of spectral oscillations},
journal = {J. Comput. Chem.},
volume = {21},
number = {10},
pages = {826--846},
year = {2000},
url = {https://doi.org/10.1002/1096-987X(20000730)21:10\<826::AID-JCC2\>3.0.CO;2-G},
doi = {10.1002/1096-987X(20000730)21:10\<826::AID-JCC2\>3.0.CO;2-G},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ShuklaMKM00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SkowronekRKSRP00,
author = {Marek Skowronek and
Irena Roterman and
Leszek Konieczny and
Barbara Stopa and
Janina Rybarska and
Barbara Piekarska},
title = {Why do Congo Red, Evans Blue, and Trypan Blue differ in their complexation
properties?},
journal = {J. Comput. Chem.},
volume = {21},
number = {8},
pages = {656--667},
year = {2000},
url = {https://doi.org/10.1002/(SICI)1096-987X(200006)21:8\<656::AID-JCC5\>3.0.CO;2-J},
doi = {10.1002/(SICI)1096-987X(200006)21:8\<656::AID-JCC5\>3.0.CO;2-J},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SkowronekRKSRP00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SouzaGCG00,
author = {Hermes F. de Souza and
Paulo H. Guadagnini and
Rog{\'{e}}rio Custodio and
John D. Goddard},
title = {The correlation of proton affinities with atomic charges and electronegativities
for the group 14 to 17 hydrides},
journal = {J. Comput. Chem.},
volume = {21},
number = {13},
pages = {1119--1131},
year = {2000},
url = {https://doi.org/10.1002/1096-987X(200010)21:13\<1119::AID-JCC1\>3.0.CO;2-Q},
doi = {10.1002/1096-987X(200010)21:13\<1119::AID-JCC1\>3.0.CO;2-Q},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SouzaGCG00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Stanton00,
author = {John F. Stanton},
title = {Book review},
journal = {J. Comput. Chem.},
volume = {21},
number = {6},
pages = {505--507},
year = {2000},
url = {https://doi.org/10.1002/(SICI)1096-987X(20000430)21:6\<505::AID-JCC8\>3.0.CO;2-K},
doi = {10.1002/(SICI)1096-987X(20000430)21:6\<505::AID-JCC8\>3.0.CO;2-K},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Stanton00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/TalaricoBG00,
author = {Giovanni Talarico and
Peter H. M. Budzelaar and
Anton W. Gal},
title = {Ethylene coordination, insertion, and chain transfer at a cationic
aluminum center: {A} comparative study with Ab Initio correlated level
and density functional methods},
journal = {J. Comput. Chem.},
volume = {21},
number = {5},
pages = {398--410},
year = {2000},
url = {https://doi.org/10.1002/(SICI)1096-987X(20000415)21:5\<398::AID-JCC6\>3.0.CO;2-I},
doi = {10.1002/(SICI)1096-987X(20000415)21:5\<398::AID-JCC6\>3.0.CO;2-I},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/TalaricoBG00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/TappuraLT00,
author = {Kirsi Tappura and
Maija Lahtela{-}Kakkonen and
Teleman},
title = {A new soft-core potential function for molecular dynamics applied
to the prediction of protein loop conformations},
journal = {J. Comput. Chem.},
volume = {21},
number = {5},
pages = {388--397},
year = {2000},
url = {https://doi.org/10.1002/(SICI)1096-987X(20000415)21:5\<388::AID-JCC5\>3.0.CO;2-M},
doi = {10.1002/(SICI)1096-987X(20000415)21:5\<388::AID-JCC5\>3.0.CO;2-M},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/TappuraLT00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/TielensLOG00,
author = {Frederik J. Tielens and
Wilfried Langenaeker and
Ahmet R. Ocakoglu and
Paul Geerlings},
title = {Quantum chemical calculation of Henry constants of diatomic molecules
in faujasite-type zeolites},
journal = {J. Comput. Chem.},
volume = {21},
number = {11},
pages = {909--922},
year = {2000},
url = {https://doi.org/10.1002/1096-987X(200008)21:11\<909::AID-JCC1\>3.0.CO;2-6},
doi = {10.1002/1096-987X(200008)21:11\<909::AID-JCC1\>3.0.CO;2-6},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/TielensLOG00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/TiraboschiGGPD00,
author = {Gilles Tiraboschi and
Nohad Gresh and
Claude Giessner{-}Prettre and
Lee G. Pedersen and
David W. Deerfield},
title = {Parallel ab initio and molecular mechanics investigation of polycoordinated
Zn(II) complexes with model hard and soft ligands: Variations of binding
energy and of its components with number and charges of ligands},
journal = {J. Comput. Chem.},
volume = {21},
number = {12},
pages = {1011--1039},
year = {2000},
url = {https://doi.org/10.1002/1096-987X(200009)21:12\<1011::AID-JCC1\>3.0.CO;2-B},
doi = {10.1002/1096-987X(200009)21:12\<1011::AID-JCC1\>3.0.CO;2-B},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/TiraboschiGGPD00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/TuzunNS00,
author = {Robert E. Tuzun and
Donald W. Noid and
Bobby G. Sumpter},
title = {Computation of internal coordinates, derivatives, and gradient expressions:
torsion and improper torsion},
journal = {J. Comput. Chem.},
volume = {21},
number = {7},
pages = {553--561},
year = {2000},
url = {https://doi.org/10.1002/(SICI)1096-987X(200005)21:7\<553::AID-JCC4\>3.0.CO;2-1},
doi = {10.1002/(SICI)1096-987X(200005)21:7\<553::AID-JCC4\>3.0.CO;2-1},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/TuzunNS00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/VaartGDJ00,
author = {Arjan van der Vaart and
Valentin Gogonea and
Steven L. Dixon and
Kenneth M. Merz Jr.},
title = {Linear scaling molecular orbital calculations of biological systems
using the semiempirical divide and conquer method},
journal = {J. Comput. Chem.},
volume = {21},
number = {16},
pages = {1494--1504},
year = {2000},
url = {https://doi.org/10.1002/1096-987X(200012)21:16\<1494::AID-JCC6\>3.0.CO;2-4},
doi = {10.1002/1096-987X(200012)21:16\<1494::AID-JCC6\>3.0.CO;2-4},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/VaartGDJ00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/VasilkoskiW00,
author = {Zlatko Vasilkoski and
David L. Weaver},
title = {A generator of protein folding kinetics states for the diffusion-collision
model},
journal = {J. Comput. Chem.},
volume = {21},
number = {11},
pages = {923--932},
year = {2000},
url = {https://doi.org/10.1002/1096-987X(200008)21:11\<923::AID-JCC2\>3.0.CO;2-J},
doi = {10.1002/1096-987X(200008)21:11\<923::AID-JCC2\>3.0.CO;2-J},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/VasilkoskiW00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/VicensL00,
author = {Marie C. Vicens and
Gustavo E. L{\'{o}}pez},
title = {Density functional studies of cation-water complexes},
journal = {J. Comput. Chem.},
volume = {21},
number = {1},
pages = {63--68},
year = {2000},
url = {https://doi.org/10.1002/(SICI)1096-987X(20000115)21:1\<63::AID-JCC7\>3.0.CO;2-0},
doi = {10.1002/(SICI)1096-987X(20000115)21:1\<63::AID-JCC7\>3.0.CO;2-0},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/VicensL00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/VillaBGLBW00,
author = {Jordi Vill{\'{a}} and
J{\"{o}}rg Bentzien and
{\`{A}}ngels Gonz{\'{a}}lez{-}Lafont and
Jos{\'{e}} M. Lluch and
Juan Bertr{\'{a}}n and
Arieh Warshel},
title = {Effective way of modeling chemical catalysis: Empirical valence bond
picture of role of solvent and catalyst in alkylation reactions},
journal = {J. Comput. Chem.},
volume = {21},
number = {8},
pages = {607--625},
year = {2000},
url = {https://doi.org/10.1002/(SICI)1096-987X(200006)21:8\<607::AID-JCC3\>3.0.CO;2-R},
doi = {10.1002/(SICI)1096-987X(200006)21:8\<607::AID-JCC3\>3.0.CO;2-R},
timestamp = {Tue, 29 Sep 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/VillaBGLBW00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/VrevenM00,
author = {Thom Vreven and
Keiji Morokuma},
title = {On the application of the {IMOMO} (integrated molecular orbital +
molecular orbital) method},
journal = {J. Comput. Chem.},
volume = {21},
number = {16},
pages = {1419--1432},
year = {2000},
url = {https://doi.org/10.1002/1096-987X(200012)21:16\<1419::AID-JCC1\>3.0.CO;2-C},
doi = {10.1002/1096-987X(200012)21:16\<1419::AID-JCC1\>3.0.CO;2-C},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/VrevenM00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/WangCK00,
author = {Junmei Wang and
Piotr Cieplak and
Peter A. Kollman},
title = {How well does a restrained electrostatic potential {(RESP)} model
perform in calculating conformational energies of organic and biological
molecules?},
journal = {J. Comput. Chem.},
volume = {21},
number = {12},
pages = {1049--1074},
year = {2000},
url = {https://doi.org/10.1002/1096-987X(200009)21:12\<1049::AID-JCC3\>3.0.CO;2-F},
doi = {10.1002/1096-987X(200009)21:12\<1049::AID-JCC3\>3.0.CO;2-F},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/WangCK00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/WellsL00,
author = {Mona C. Wells and
Robert R. Lucchese},
title = {Computing the superexchange electronic factor of electron transfer
theory using a grid-based numerical method},
journal = {J. Comput. Chem.},
volume = {21},
number = {14},
pages = {1262--1273},
year = {2000},
url = {https://doi.org/10.1002/1096-987X(20001115)21:14\<1262::AID-JCC5\>3.0.CO;2-H},
doi = {10.1002/1096-987X(20001115)21:14\<1262::AID-JCC5\>3.0.CO;2-H},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/WellsL00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Wouters00,
author = {Johan Wouters},
title = {Use of theoretical descriptors to characterize cation- binding sites
in (macro)molecules},
journal = {J. Comput. Chem.},
volume = {21},
number = {10},
pages = {847--855},
year = {2000},
url = {https://doi.org/10.1002/1096-987X(20000730)21:10\<847::AID-JCC3\>3.0.CO;2-8},
doi = {10.1002/1096-987X(20000730)21:10\<847::AID-JCC3\>3.0.CO;2-8},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Wouters00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/WuJ00,
author = {Jian Wu and
Yuansheng Jiang},
title = {The valence bond calculations for conjugated hydrocarbons having 24-28
-electrons},
journal = {J. Comput. Chem.},
volume = {21},
number = {10},
pages = {856--869},
year = {2000},
url = {https://doi.org/10.1002/1096-987X(20000730)21:10\<856::AID-JCC4\>3.0.CO;2-7},
doi = {10.1002/1096-987X(20000730)21:10\<856::AID-JCC4\>3.0.CO;2-7},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/WuJ00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/XuOWYXXSR00,
author = {Yizhuang Xu and
Q. Ouyang and
Jinguang Wu and
J. A. Yorke and
Guangxian Xu and
Duanfu Xu and
R. D. Soloway and
J. Q. Ren},
title = {Using fractal to solve the multiple minima problem in molecular mechanics
calculation},
journal = {J. Comput. Chem.},
volume = {21},
number = {12},
pages = {1101--1108},
year = {2000},
url = {https://doi.org/10.1002/1096-987X(200009)21:12\<1101::AID-JCC6\>3.0.CO;2-V},
doi = {10.1002/1096-987X(200009)21:12\<1101::AID-JCC6\>3.0.CO;2-V},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/XuOWYXXSR00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/YaarCBM00,
author = {Fatih Yaar and
Tarik {\c{C}}elik and
Bernd A. Berg and
Hagai Meirovitch},
title = {Multicanonical procedure for continuum peptide models},
journal = {J. Comput. Chem.},
volume = {21},
number = {14},
pages = {1251--1261},
year = {2000},
url = {https://doi.org/10.1002/1096-987X(20001115)21:14\<1251::AID-JCC4\>3.0.CO;2-O},
doi = {10.1002/1096-987X(20001115)21:14\<1251::AID-JCC4\>3.0.CO;2-O},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/YaarCBM00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/YangK00,
author = {Jinn{-}Moon Yang and
Cheng{-}Yan Kao},
title = {Flexible ligand docking using a robust evolutionary algorithm},
journal = {J. Comput. Chem.},
volume = {21},
number = {11},
pages = {988},
year = {2000},
url = {https://doi.org/10.1002/1096-987X(200008)21:11\<988::AID-JCC8\>3.0.CO;2-H},
doi = {10.1002/1096-987X(200008)21:11\<988::AID-JCC8\>3.0.CO;2-H},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/YangK00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/YeS00,
author = {Yuan{-}Jie Ye and
Ling{-}Ling Shen},
title = {{DFT} approach to calculate electronic transfer through a segment
of {DNA} double helix},
journal = {J. Comput. Chem.},
volume = {21},
number = {12},
pages = {1109--1117},
year = {2000},
url = {https://doi.org/10.1002/1096-987X(200009)21:12\<1109::AID-JCC7\>3.0.CO;2-4},
doi = {10.1002/1096-987X(200009)21:12\<1109::AID-JCC7\>3.0.CO;2-4},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/YeS00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
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