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@article{DBLP:journals/jcc/AdamoB98,
author = {Carlo Adamo and
Vincenzo Barone},
title = {Implementation and validation of the Lacks-Gordon exchange functional
in conventional density functional and adiabatic connection methods},
journal = {J. Comput. Chem.},
volume = {19},
number = {4},
pages = {418--429},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(199803)19:4\<418::AID-JCC4\>3.0.CO;2-V},
doi = {10.1002/(SICI)1096-987X(199803)19:4\<418::AID-JCC4\>3.0.CO;2-V},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/AdamoB98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/AlcamiMY98,
author = {Manuel Alcam{\'{\i}} and
Otilia M{\'{o}} and
Manuel Y{\'{a}}{\~{n}}ez},
title = {{G2} ab initio calculations on three-membered rings: Role of hydrogen
atoms},
journal = {J. Comput. Chem.},
volume = {19},
number = {9},
pages = {1072--1086},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(19980715)19:9\<1072::AID-JCC8\>3.0.CO;2-N},
doi = {10.1002/(SICI)1096-987X(19980715)19:9\<1072::AID-JCC8\>3.0.CO;2-N},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/AlcamiMY98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/AlikhaniS98,
author = {Mohammad Esma{\"{\i}}l Alikhani and
Bernard Silvi},
title = {DFT-predicted structural, vibrational, and bonding properties of XSiO
and X2SiO (X=F, Cl, or Br) molecules},
journal = {J. Comput. Chem.},
volume = {19},
number = {11},
pages = {1205--1214},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(199808)19:11\<1205::AID-JCC1\>3.0.CO;2-O},
doi = {10.1002/(SICI)1096-987X(199808)19:11\<1205::AID-JCC1\>3.0.CO;2-O},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/AlikhaniS98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Alvarez-IdaboyDV98,
author = {J. Ra{\'{u}}l Alvarez{-}Idaboy and
Irina D{\'{\i}}az{-}Acosta and
Annik Vivier Bunge},
title = {Energetics of mechanism of OH-propene reaction at low pressures in
inert atmosphere},
journal = {J. Comput. Chem.},
volume = {19},
number = {8},
pages = {811--819},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(199806)19:8\<811::AID-JCC1\>3.0.CO;2-S},
doi = {10.1002/(SICI)1096-987X(199806)19:8\<811::AID-JCC1\>3.0.CO;2-S},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Alvarez-IdaboyDV98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/AmatCP98,
author = {Llu{\'{\i}}s Amat and
Ramon Carb{\'{o}}{-}Dorca and
Robert Ponec},
title = {Molecular quantum similarity measures as an alternative to log {P}
values in {QSAR} studies},
journal = {J. Comput. Chem.},
volume = {19},
number = {14},
pages = {1575--1583},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(19981115)19:14\<1575::AID-JCC3\>3.0.CO;2-G},
doi = {10.1002/(SICI)1096-987X(19981115)19:14\<1575::AID-JCC3\>3.0.CO;2-G},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/AmatCP98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/AndricioaeiS98,
author = {Ioan Andricioaei and
John E. Straub},
title = {Global optimization using bad derivatives: Derivative-free method
for molecular energy minimization},
journal = {J. Comput. Chem.},
volume = {19},
number = {13},
pages = {1445--1455},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(199810)19:13\<1445::AID-JCC2\>3.0.CO;2-Q},
doi = {10.1002/(SICI)1096-987X(199810)19:13\<1445::AID-JCC2\>3.0.CO;2-Q},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/AndricioaeiS98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/AngladaB98,
author = {Josep Maria Anglada and
Josep Maria Bofill},
title = {How good is a Broyden-Fletcher-Goldfarb-Shanno-like update Hessian
formula to locate transition structures? Specific reformulation of
Broyden-Fletcher-Goldfarb-Shanno for optimizing saddle points},
journal = {J. Comput. Chem.},
volume = {19},
number = {3},
pages = {349--362},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(199802)19:3\<349::AID-JCC8\>3.0.CO;2-T},
doi = {10.1002/(SICI)1096-987X(199802)19:3\<349::AID-JCC8\>3.0.CO;2-T},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/AngladaB98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ApostolakisPC98,
author = {Joannis Apostolakis and
Andreas Pl{\"{u}}ckthun and
Amedeo Caflisch},
title = {Docking small ligands in flexible binding sites},
journal = {J. Comput. Chem.},
volume = {19},
number = {1},
pages = {21--37},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(19980115)19:1\<21::AID-JCC2\>3.0.CO;2-0},
doi = {10.1002/(SICI)1096-987X(19980115)19:1\<21::AID-JCC2\>3.0.CO;2-0},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ApostolakisPC98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ArnimA98,
author = {Malte Von Arnim and
Reinhart Ahlrichs},
title = {Performance of parallel {TURBOMOLE} for density functional calculations},
journal = {J. Comput. Chem.},
volume = {19},
number = {15},
pages = {1746--1757},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(19981130)19:15\<1746::AID-JCC7\>3.0.CO;2-N},
doi = {10.1002/(SICI)1096-987X(19981130)19:15\<1746::AID-JCC7\>3.0.CO;2-N},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ArnimA98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/AstleyBDRW98,
author = {Timothy Astley and
Gordon G. Birch and
Michael G. B. Drew and
P. Mark Rodger and
Gareth R. H. Wilden},
title = {Effect of available volumes on radial distribution functions},
journal = {J. Comput. Chem.},
volume = {19},
number = {3},
pages = {363--367},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(199802)19:3\<363::AID-JCC9\>3.0.CO;2-R},
doi = {10.1002/(SICI)1096-987X(199802)19:3\<363::AID-JCC9\>3.0.CO;2-R},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/AstleyBDRW98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/AxelsenL98,
author = {Paul H. Axelsen and
Daohui Li},
title = {Improved convergence in dual-topology free energy calculations through
use of harmonic restraints},
journal = {J. Comput. Chem.},
volume = {19},
number = {11},
pages = {1278--1283},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(199808)19:11\<1278::AID-JCC7\>3.0.CO;2-H},
doi = {10.1002/(SICI)1096-987X(199808)19:11\<1278::AID-JCC7\>3.0.CO;2-H},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/AxelsenL98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BaboulSGB98,
author = {Anwar G. Baboul and
H. Bernhard Schlegel and
Mikhail N. Glukhovtsev and
Robert D. Bach},
title = {Computational study on nature of transition structure for oxygen transfer
from dioxirane and carbonyloxide},
journal = {J. Comput. Chem.},
volume = {19},
number = {12},
pages = {1353--1369},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(199809)19:12\<1353::AID-JCC4\>3.0.CO;2-H},
doi = {10.1002/(SICI)1096-987X(199809)19:12\<1353::AID-JCC4\>3.0.CO;2-H},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BaboulSGB98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BakerP98,
author = {Jon Baker and
Peter Pulay},
title = {Predicting the vibrational spectra of some simple fluorocarbons by
direct scaling of primitive valence force constants},
journal = {J. Comput. Chem.},
volume = {19},
number = {10},
pages = {1187--1204},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(19980730)19:10\<1187::AID-JCC7\>3.0.CO;2-I},
doi = {10.1002/(SICI)1096-987X(19980730)19:10\<1187::AID-JCC7\>3.0.CO;2-I},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BakerP98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Baldwin98,
author = {John E. Baldwin},
title = {Thermal isomerizations of vinylcyclopropanes to cyclopentenes},
journal = {J. Comput. Chem.},
volume = {19},
number = {2},
pages = {222--231},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(19980130)19:2\<222::AID-JCC15\>3.0.CO;2-J},
doi = {10.1002/(SICI)1096-987X(19980130)19:2\<222::AID-JCC15\>3.0.CO;2-J},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Baldwin98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BaroneCT98,
author = {Vincenzo Barone and
Maurizio Cossi and
Jacopo Tomasi},
title = {Geometry optimization of molecular structures in solution by the polarizable
continuum model},
journal = {J. Comput. Chem.},
volume = {19},
number = {4},
pages = {404--417},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(199803)19:4\<404::AID-JCC3\>3.0.CO;2-W},
doi = {10.1002/(SICI)1096-987X(199803)19:4\<404::AID-JCC3\>3.0.CO;2-W},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BaroneCT98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BarrowsSCFT98,
author = {Susan E. Barrows and
Joey W. Storer and
Christopher J. Cramer and
Alfred D. French and
Donald G. Truhlar},
title = {Factors controlling relative stability of anomers and hydroxymethyl
conformers of glucopyranose},
journal = {J. Comput. Chem.},
volume = {19},
number = {10},
pages = {1111--1129},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(19980730)19:10\<1111::AID-JCC1\>3.0.CO;2-P},
doi = {10.1002/(SICI)1096-987X(19980730)19:10\<1111::AID-JCC1\>3.0.CO;2-P},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BarrowsSCFT98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BeachyCFM98,
author = {Michael D. Beachy and
David Chasman and
Richard A. Friesner and
Robert B. Murphy},
title = {Parallel pseudospectral electronic structure: {II.} Localized M{\o}ller-Plesset
calculations},
journal = {J. Comput. Chem.},
volume = {19},
number = {9},
pages = {1030--1038},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(19980715)19:9\<1030::AID-JCC4\>3.0.CO;2-R},
doi = {10.1002/(SICI)1096-987X(19980715)19:9\<1030::AID-JCC4\>3.0.CO;2-R},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BeachyCFM98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Becker98,
author = {Oren M. Becker},
title = {Principal coordinate maps of molecular potential energy surfaces},
journal = {J. Comput. Chem.},
volume = {19},
number = {11},
pages = {1255--1267},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(199808)19:11\<1255::AID-JCC5\>3.0.CO;2-J},
doi = {10.1002/(SICI)1096-987X(199808)19:11\<1255::AID-JCC5\>3.0.CO;2-J},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Becker98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BeckersB98,
author = {Mischa L. M. Beckers and
Lutgarde M. C. Buydens},
title = {Multivariate analysis of a data matrix containing {A-DNA} and {B-DNA}
dinucleoside monophosphate steps: Multidimensional Ramachandran plots
for nucleic acids},
journal = {J. Comput. Chem.},
volume = {19},
number = {7},
pages = {695--715},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(199805)19:7\<695::AID-JCC2\>3.0.CO;2-L},
doi = {10.1002/(SICI)1096-987X(199805)19:7\<695::AID-JCC2\>3.0.CO;2-L},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BeckersB98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BelostotskiiH98,
author = {Anatoly M. Belostotskii and
Alfred Hassner},
title = {Meshed tert-butyl gears on a quasirigid backbone},
journal = {J. Comput. Chem.},
volume = {19},
number = {15},
pages = {1786--1794},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(19981130)19:15\<1786::AID-JCC10\>3.0.CO;2-B},
doi = {10.1002/(SICI)1096-987X(19981130)19:15\<1786::AID-JCC10\>3.0.CO;2-B},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BelostotskiiH98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BesaluB98,
author = {Emili Besal{\'{u}} and
Josep Maria Bofill},
title = {Calculation of clustered eigenvalues of large matrices using variance
minimization method},
journal = {J. Comput. Chem.},
volume = {19},
number = {15},
pages = {1777--1785},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(19981130)19:15\<1777::AID-JCC9\>3.0.CO;2-K},
doi = {10.1002/(SICI)1096-987X(19981130)19:15\<1777::AID-JCC9\>3.0.CO;2-K},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BesaluB98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BofillBR98,
author = {Josep Maria Bofill and
Hugo Bono and
Jaime Rubio{-}Martinez},
title = {Analysis of the convergence of the general coupling operator method
for one-configuration-type wave functions},
journal = {J. Comput. Chem.},
volume = {19},
number = {3},
pages = {368--376},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(199802)19:3\<368::AID-JCC10\>3.0.CO;2-E},
doi = {10.1002/(SICI)1096-987X(199802)19:3\<368::AID-JCC10\>3.0.CO;2-E},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BofillBR98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BolBCRS98,
author = {Johan E. Bol and
Christian Buning and
Peter Comba and
Jan Reedijk and
Marc Str{\"{o}}hle},
title = {Molecular mechanics modeling of organic backbone of metal-free and
coordinated ligands},
journal = {J. Comput. Chem.},
volume = {19},
number = {5},
pages = {512--523},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(19980415)19:5\<512::AID-JCC4\>3.0.CO;2-P},
doi = {10.1002/(SICI)1096-987X(19980415)19:5\<512::AID-JCC4\>3.0.CO;2-P},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BolBCRS98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/BuhlH98,
author = {Michael B{\"{u}}hl and
Fred A. Hamprecht},
title = {Theoretical investigations of {NMR} chemical shifts and reactivities
of oxovanadium(v) compounds},
journal = {J. Comput. Chem.},
volume = {19},
number = {2},
pages = {113--122},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(19980130)19:2\<113::AID-JCC3\>3.0.CO;2-X},
doi = {10.1002/(SICI)1096-987X(19980130)19:2\<113::AID-JCC3\>3.0.CO;2-X},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/BuhlH98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/CaiZM98,
author = {Wensheng Cai and
Maosen Zhang and
Bernard Maigret},
title = {New approach for representation of molecular surface},
journal = {J. Comput. Chem.},
volume = {19},
number = {16},
pages = {1805--1815},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(199812)19:16\<1805::AID-JCC2\>3.0.CO;2-P},
doi = {10.1002/(SICI)1096-987X(199812)19:16\<1805::AID-JCC2\>3.0.CO;2-P},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/CaiZM98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Calvo-LosadaQSS98,
author = {Saturnino Calvo{-}Losada and
Jos{\'{e}} Joaqu{\'{\i}}n Quirante and
Dimas Su{\'{a}}rez and
Tom{\'{a}}s Luis Sordo},
title = {Rearrangement of azirine intermediates to nitriles: Theoretical study
of cleavage of 3, 4-dihydro-1aH-azirine[2, 3-c]pyrrol-2-one to cyanoketene-formaldimine
complex},
journal = {J. Comput. Chem.},
volume = {19},
number = {8},
pages = {912--922},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(199806)19:8\<912::AID-JCC10\>3.0.CO;2-9},
doi = {10.1002/(SICI)1096-987X(199806)19:8\<912::AID-JCC10\>3.0.CO;2-9},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Calvo-LosadaQSS98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/CarballeiraP98,
author = {Luis Carballeira and
Ignacio P{\'{e}}rez{-}Juste},
title = {Influence of calculation level and effect of methylation on axial/equatorial
equilibria in piperidines},
journal = {J. Comput. Chem.},
volume = {19},
number = {8},
pages = {961--976},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(199806)19:8\<961::AID-JCC14\>3.0.CO;2-A},
doi = {10.1002/(SICI)1096-987X(199806)19:8\<961::AID-JCC14\>3.0.CO;2-A},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/CarballeiraP98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ChanP98,
author = {Shek Ling Chan and
Enrico O. Purisima},
title = {Molecular surface generation using marching tetrahedra},
journal = {J. Comput. Chem.},
volume = {19},
number = {11},
pages = {1268--1277},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(199808)19:11\<1268::AID-JCC6\>3.0.CO;2-I},
doi = {10.1002/(SICI)1096-987X(199808)19:11\<1268::AID-JCC6\>3.0.CO;2-I},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ChanP98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ChandraN98,
author = {Asit K. Chandra and
Minh Tho Nguyen},
title = {Approach to regiochemistry using local softness in 1, 3-dipolar cycloadditions},
journal = {J. Comput. Chem.},
volume = {19},
number = {2},
pages = {195--202},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(19980130)19:2\<195::AID-JCC12\>3.0.CO;2-H},
doi = {10.1002/(SICI)1096-987X(19980130)19:2\<195::AID-JCC12\>3.0.CO;2-H},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ChandraN98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ChasmanBWF98,
author = {David Chasman and
Michael D. Beachy and
Limin Wang and
Richard A. Friesner},
title = {Parallel pseudospectral electronic structure: I. Hartree-Fock calculations},
journal = {J. Comput. Chem.},
volume = {19},
number = {9},
pages = {1017--1029},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(19980715)19:9\<1017::AID-JCC3\>3.0.CO;2-T},
doi = {10.1002/(SICI)1096-987X(19980715)19:9\<1017::AID-JCC3\>3.0.CO;2-T},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ChasmanBWF98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ChenC98,
author = {Erh{-}Hao Chen and
Tse{-}Chiang Chang},
title = {Photoelectron spectra, penning ionization electron spectra, and character
of canonical molecular orbitals},
journal = {J. Comput. Chem.},
volume = {19},
number = {8},
pages = {882--892},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(199806)19:8\<882::AID-JCC7\>3.0.CO;2-L},
doi = {10.1002/(SICI)1096-987X(199806)19:8\<882::AID-JCC7\>3.0.CO;2-L},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ChenC98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/CossiMPT98,
author = {Maurizio Cossi and
Benedetta Mennucci and
Jes{\'{u}}s Pitarch and
Jacopo Tomasi},
title = {Correction of cavity-induced errors in polarization charges of continuum
solvation models},
journal = {J. Comput. Chem.},
volume = {19},
number = {8},
pages = {833--846},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(199806)19:8\<833::AID-JCC3\>3.0.CO;2-Q},
doi = {10.1002/(SICI)1096-987X(199806)19:8\<833::AID-JCC3\>3.0.CO;2-Q},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/CossiMPT98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/CumminsG98,
author = {Peter L. Cummins and
Jill E. Gready},
title = {Molecular dynamics and free energy perturbation study of hydride-ion
transfer step in dihydrofolate reductase using combined quantum and
molecular mechanical model},
journal = {J. Comput. Chem.},
volume = {19},
number = {8},
pages = {977--988},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(199806)19:8\<977::AID-JCC15\>3.0.CO;2-4},
doi = {10.1002/(SICI)1096-987X(199806)19:8\<977::AID-JCC15\>3.0.CO;2-4},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/CumminsG98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/CundariY98,
author = {Thomas R. Cundari and
Akihiko Yoshikawa},
title = {Computational study of methane activation by mercury(II) complexes},
journal = {J. Comput. Chem.},
volume = {19},
number = {8},
pages = {902--911},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(199806)19:8\<902::AID-JCC9\>3.0.CO;2-T},
doi = {10.1002/(SICI)1096-987X(199806)19:8\<902::AID-JCC9\>3.0.CO;2-T},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/CundariY98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/DauraMG98,
author = {Xavier Daura and
Alan E. Mark and
Wilfred F. van Gunsteren},
title = {Parametrization of aliphatic CHn united atoms of {GROMOS96} force
field},
journal = {J. Comput. Chem.},
volume = {19},
number = {5},
pages = {535--547},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(19980415)19:5\<535::AID-JCC6\>3.0.CO;2-N},
doi = {10.1002/(SICI)1096-987X(19980415)19:5\<535::AID-JCC6\>3.0.CO;2-N},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/DauraMG98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/DobbynKH98,
author = {Abigail J. Dobbyn and
Peter J. Knowles and
Robert J. Harrison},
title = {Parallel internally contracted multireference configuration interaction},
journal = {J. Comput. Chem.},
volume = {19},
number = {11},
pages = {1215--1228},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(199808)19:11\<1215::AID-JCC2\>3.0.CO;2-N},
doi = {10.1002/(SICI)1096-987X(199808)19:11\<1215::AID-JCC2\>3.0.CO;2-N},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/DobbynKH98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/DoniniW98,
author = {Oreola Donini and
Donald F. Weaver},
title = {Development of modified force field for cation-amino acid interactions:
Ab initio-derived empirical correction terms with comments on cation-
interactions},
journal = {J. Comput. Chem.},
volume = {19},
number = {13},
pages = {1515--1525},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(199810)19:13\<1515::AID-JCC8\>3.0.CO;2-T},
doi = {10.1002/(SICI)1096-987X(199810)19:13\<1515::AID-JCC8\>3.0.CO;2-T},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/DoniniW98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/DucaBV98,
author = {Dario Duca and
P{\'{e}}ter Baranyai and
Tam{\'{a}}s Vid{\'{o}}czy},
title = {Monte-Carlo model for the hydrogenation of alkenes on metal catalyst},
journal = {J. Comput. Chem.},
volume = {19},
number = {4},
pages = {396--403},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(199803)19:4\<396::AID-JCC2\>3.0.CO;2-N},
doi = {10.1002/(SICI)1096-987X(199803)19:4\<396::AID-JCC2\>3.0.CO;2-N},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/DucaBV98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/DudekRP98,
author = {Michael J. Dudek and
K. Ramnarayan and
Jay W. Ponder},
title = {Protein structure prediction using a combination of sequence homology
and global energy minimization: {II.} Energy functions},
journal = {J. Comput. Chem.},
volume = {19},
number = {5},
pages = {548--573},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(19980415)19:5\<548::AID-JCC7\>3.0.CO;2-M},
doi = {10.1002/(SICI)1096-987X(19980415)19:5\<548::AID-JCC7\>3.0.CO;2-M},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/DudekRP98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/DuncanBT98,
author = {Wendell T. Duncan and
Robert L. Bell and
Thanh N. Truong},
title = {TheRate: Program for ab initio direct dynamics calculations of thermal
and vibrational-state-selected rate constants},
journal = {J. Comput. Chem.},
volume = {19},
number = {9},
pages = {1039--1052},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(19980715)19:9\<1039::AID-JCC5\>3.0.CO;2-R},
doi = {10.1002/(SICI)1096-987X(19980715)19:9\<1039::AID-JCC5\>3.0.CO;2-R},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/DuncanBT98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Dyall98,
author = {Kenneth G. Dyall},
title = {Review of Relativistic Effects in Chemistry Part {A:} Theory and Techniques},
journal = {J. Comput. Chem.},
volume = {19},
number = {13},
pages = {1553--1554},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(199810)19:13\<1553::AID-JCC11\>3.0.CO;2-J},
doi = {10.1002/(SICI)1096-987X(199810)19:13\<1553::AID-JCC11\>3.0.CO;2-J},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Dyall98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/El-NahasHE98,
author = {Ahmed M. El{-}Nahas and
Essam Hammam and
El{-}Zeiny M. Ebeid},
title = {Quantum chemical studies on structures and spectra of 2, 5-distyrylpyrazine
{(DSP)} laser dye},
journal = {J. Comput. Chem.},
volume = {19},
number = {6},
pages = {585--592},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(19980430)19:6\<585::AID-JCC2\>3.0.CO;2-N},
doi = {10.1002/(SICI)1096-987X(19980430)19:6\<585::AID-JCC2\>3.0.CO;2-N},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/El-NahasHE98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/EvansT98,
author = {Tom J. Evans and
Thanh N. Truong},
title = {Optimizing efficiency of perturbative Monte Carlo method},
journal = {J. Comput. Chem.},
volume = {19},
number = {14},
pages = {1632--1638},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(19981115)19:14\<1632::AID-JCC9\>3.0.CO;2-K},
doi = {10.1002/(SICI)1096-987X(19981115)19:14\<1632::AID-JCC9\>3.0.CO;2-K},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/EvansT98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/FerenczyCNA98,
author = {Gy{\"{o}}rgy G. Ferenczy and
G{\'{a}}bor I. Csonka and
G{\'{a}}bor N{\'{a}}ray{-}Szab{\'{o}} and
J{\'{a}}nos G. {\'{A}}ngy{\'{a}}n},
title = {Quantum mechanical/molecular mechanical self-consistent Madelung potential
method for treatment of polar molecular crystals},
journal = {J. Comput. Chem.},
volume = {19},
number = {1},
pages = {38--50},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(19980115)19:1\<38::AID-JCC3\>3.0.CO;2-\%23},
doi = {10.1002/(SICI)1096-987X(19980115)19:1\<38::AID-JCC3\>3.0.CO;2-\%23},
timestamp = {Mon, 30 Oct 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/FerenczyCNA98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/FischerCS98,
author = {Alexander Fischer and
Frank Cordes and
Christof Sch{\"{u}}tte},
title = {Hybrid Monte Carlo with adaptive temperature in mixed-canonical ensemble:
Efficient conformational analysis of {RNA}},
journal = {J. Comput. Chem.},
volume = {19},
number = {15},
pages = {1689--1697},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(19981130)19:15\<1689::AID-JCC2\>3.0.CO;2-J},
doi = {10.1002/(SICI)1096-987X(19981130)19:15\<1689::AID-JCC2\>3.0.CO;2-J},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/FischerCS98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ForesterS98,
author = {Timothy R. Forester and
William Smith},
title = {SHAKE, rattle, and roll: Efficient constraint algorithms for linked
rigid bodies},
journal = {J. Comput. Chem.},
volume = {19},
number = {1},
pages = {102--111},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(19980115)19:1\<102::AID-JCC9\>3.0.CO;2-T},
doi = {10.1002/(SICI)1096-987X(19980115)19:1\<102::AID-JCC9\>3.0.CO;2-T},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ForesterS98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/FraczkiewiczB98,
author = {Robert Fraczkiewicz and
Werner Braun},
title = {Exact and efficient analytical calculation of the accessible surface
areas and their gradients for macromolecules},
journal = {J. Comput. Chem.},
volume = {19},
number = {3},
pages = {319--333},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(199802)19:3\<319::AID-JCC6\>3.0.CO;2-W},
doi = {10.1002/(SICI)1096-987X(199802)19:3\<319::AID-JCC6\>3.0.CO;2-W},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/FraczkiewiczB98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/FrankeW98,
author = {Robert Franke and
Christoph Van W{\"{u}}llen},
title = {First-order relativistic corrections to {MP2} energy from standard
gradient codes: Comparison with results from density functional theory},
journal = {J. Comput. Chem.},
volume = {19},
number = {14},
pages = {1596--1603},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(19981115)19:14\<1596::AID-JCC5\>3.0.CO;2-E},
doi = {10.1002/(SICI)1096-987X(19981115)19:14\<1596::AID-JCC5\>3.0.CO;2-E},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/FrankeW98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/FraschiniS98,
author = {Elena Fraschini and
Anthony J. Stone},
title = {H {\(\cdot\)}{\(\cdot\)}{\(\cdot\)} {H} model potential for exchange-repulsion
energy of methane dimer},
journal = {J. Comput. Chem.},
volume = {19},
number = {8},
pages = {847--857},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(199806)19:8\<847::AID-JCC4\>3.0.CO;2-P},
doi = {10.1002/(SICI)1096-987X(199806)19:8\<847::AID-JCC4\>3.0.CO;2-P},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/FraschiniS98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/FreemanLPH98,
author = {Fillmore Freeman and
Choonsun Lee and
Henry N. Po and
Warren J. Hehre},
title = {Ab initio molecular orbital study of energies and conformers of 3,
4-dihydro-1, 2-dithiin, 3, 6-dihydro-1, 2-dithiin, 4H-1, 3-dithiin,
and 2, 3-dihydro-1, 4-dithiin},
journal = {J. Comput. Chem.},
volume = {19},
number = {9},
pages = {1064--1071},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(19980715)19:9\<1064::AID-JCC7\>3.0.CO;2-O},
doi = {10.1002/(SICI)1096-987X(19980715)19:9\<1064::AID-JCC7\>3.0.CO;2-O},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/FreemanLPH98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/FukayaOA98,
author = {Haruhiko Fukaya and
Taizo Ono and
Takashi Abe},
title = {Theoretical study of reaction of trifluoromethyl radical with hydroxyl
and hydrogen radicals},
journal = {J. Comput. Chem.},
volume = {19},
number = {3},
pages = {277--289},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(199802)19:3\<277::AID-JCC2\>3.0.CO;2-Q},
doi = {10.1002/(SICI)1096-987X(199802)19:3\<277::AID-JCC2\>3.0.CO;2-Q},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/FukayaOA98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GaedtH98,
author = {Katrin Gaedt and
Hans{-}Dieter H{\"{o}}ltje},
title = {Consistent valence force-field parameterization of bond lengths and
angles with quantum chemical ab initio methods applied to some heterocyclic
dopamine D3-receptor agonists},
journal = {J. Comput. Chem.},
volume = {19},
number = {8},
pages = {935--946},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(199806)19:8\<935::AID-JCC12\>3.0.CO;2-6},
doi = {10.1002/(SICI)1096-987X(199806)19:8\<935::AID-JCC12\>3.0.CO;2-6},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/GaedtH98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GajewskiGK98,
author = {Joseph J. Gajewski and
Kevin E. Gilbert and
Thomas W. Kreek},
title = {General molecular mechanics approach to transition metal complexes},
journal = {J. Comput. Chem.},
volume = {19},
number = {10},
pages = {1167--1178},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(19980730)19:10\<1167::AID-JCC5\>3.0.CO;2-K},
doi = {10.1002/(SICI)1096-987X(19980730)19:10\<1167::AID-JCC5\>3.0.CO;2-K},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/GajewskiGK98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GastreichM98,
author = {Marcus Gastreich and
Christel M. Marian},
title = {Ab initio prediction of 15N-NMR chemical shift in -boron nitride based
on an analysis of connectivities},
journal = {J. Comput. Chem.},
volume = {19},
number = {7},
pages = {716--725},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(199805)19:7\<716::AID-JCC3\>3.0.CO;2-T},
doi = {10.1002/(SICI)1096-987X(199805)19:7\<716::AID-JCC3\>3.0.CO;2-T},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/GastreichM98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Giordan98,
author = {Marcelo Giordan},
title = {Pyrrolizidine alkaloids necine bases: {II.} Conformational analysis
of free bases},
journal = {J. Comput. Chem.},
volume = {19},
number = {16},
pages = {1853--1861},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(199812)19:16\<1853::AID-JCC6\>3.0.CO;2-K},
doi = {10.1002/(SICI)1096-987X(199812)19:16\<1853::AID-JCC6\>3.0.CO;2-K},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Giordan98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GiribetAGBCADKL98,
author = {C. G. Giribet and
M. C. Ruiz de Az{\'{u}}a and
S. B. G{\'{o}}mez and
E. L. Botek and
Rub{\'{e}}n H. Contreras and
W. Adcock and
E. W. Della and
A. R. Krstic and
I. J. Lochert},
title = {{C3(SINGLE} {BOND)M} Bond contribution to polarizability tensor and
3J(C1M) {NMR} coupling constant in 1-X-3-M-bicyclo[1.1.1]pentanes},
journal = {J. Comput. Chem.},
volume = {19},
number = {2},
pages = {181--188},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(19980130)19:2\<181::AID-JCC10\>3.0.CO;2-L},
doi = {10.1002/(SICI)1096-987X(19980130)19:2\<181::AID-JCC10\>3.0.CO;2-L},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/GiribetAGBCADKL98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GlaserC98,
author = {Rainer Glaser and
Grace Shiahuy Chen},
title = {Asymmetrization effects on structures and populations of the ground
state of dipolar donor-acceptor-substituted molecular organic {NLO}
materials},
journal = {J. Comput. Chem.},
volume = {19},
number = {10},
pages = {1130--1140},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(19980730)19:10\<1130::AID-JCC2\>3.0.CO;2-N},
doi = {10.1002/(SICI)1096-987X(19980730)19:10\<1130::AID-JCC2\>3.0.CO;2-N},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/GlaserC98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GlendeningBW98,
author = {Eric D. Glendening and
J. K. Badenhoop and
Frank Weinhold},
title = {Natural resonance theory: {III.} Chemical applications},
journal = {J. Comput. Chem.},
volume = {19},
number = {6},
pages = {628--646},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(19980430)19:6\<628::AID-JCC5\>3.0.CO;2-T},
doi = {10.1002/(SICI)1096-987X(19980430)19:6\<628::AID-JCC5\>3.0.CO;2-T},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/GlendeningBW98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GlendeningW98,
author = {Eric D. Glendening and
Frank Weinhold},
title = {Natural resonance theory: I. General formalism},
journal = {J. Comput. Chem.},
volume = {19},
number = {6},
pages = {593--609},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(19980430)19:6\<593::AID-JCC3\>3.0.CO;2-M},
doi = {10.1002/(SICI)1096-987X(19980430)19:6\<593::AID-JCC3\>3.0.CO;2-M},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/GlendeningW98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GlendeningW98a,
author = {Eric D. Glendening and
Frank Weinhold},
title = {Natural resonance theory: {II.} Natural bond order and valency},
journal = {J. Comput. Chem.},
volume = {19},
number = {6},
pages = {610--627},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(19980430)19:6\<610::AID-JCC4\>3.0.CO;2-U},
doi = {10.1002/(SICI)1096-987X(19980430)19:6\<610::AID-JCC4\>3.0.CO;2-U},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/GlendeningW98a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GoldsteinHT98,
author = {E. Goldstein and
M. Haught and
Y. Tang},
title = {Evaluation of density functional theory in the bond rupture of octane},
journal = {J. Comput. Chem.},
volume = {19},
number = {2},
pages = {154--167},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(19980130)19:2\<154::AID-JCC8\>3.0.CO;2-T},
doi = {10.1002/(SICI)1096-987X(19980130)19:2\<154::AID-JCC8\>3.0.CO;2-T},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/GoldsteinHT98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GordonM98,
author = {D. Benjamin Gordon and
Stephen L. Mayo},
title = {Radical performance enhancements for combinatorial optimization algorithms
based on the dead-end elimination theorem},
journal = {J. Comput. Chem.},
volume = {19},
number = {13},
pages = {1505--1514},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(199810)19:13\<1505::AID-JCC7\>3.0.CO;2-U},
doi = {10.1002/(SICI)1096-987X(199810)19:13\<1505::AID-JCC7\>3.0.CO;2-U},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/GordonM98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GraftonW98,
author = {Anthony K. Grafton and
Ralph A. Wheeler},
title = {Vibrational projection analysis: New tool for quantitatively comparing
vibrational normal modes of similar molecules},
journal = {J. Comput. Chem.},
volume = {19},
number = {14},
pages = {1663--1674},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(19981115)19:14\<1663::AID-JCC11\>3.0.CO;2-H},
doi = {10.1002/(SICI)1096-987X(19981115)19:14\<1663::AID-JCC11\>3.0.CO;2-H},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/GraftonW98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GrubmullerT98,
author = {Helmut Grubm{\"{u}}ller and
Paul Tavan},
title = {Multiple time step algorithms for molecular dynamics simulations of
proteins: How good are they?},
journal = {J. Comput. Chem.},
volume = {19},
number = {13},
pages = {1534--1552},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(199810)19:13\<1534::AID-JCC10\>3.0.CO;2-I},
doi = {10.1002/(SICI)1096-987X(199810)19:13\<1534::AID-JCC10\>3.0.CO;2-I},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/GrubmullerT98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/GuYTJS98,
author = {Feng Long Gu and
Xiaomei Yang and
Au{-}Chin Tang and
Haijun Jiao and
Paul von Ragu{\'{e}} Schleyer},
title = {Structure and stability of {B+13} clusters},
journal = {J. Comput. Chem.},
volume = {19},
number = {2},
pages = {203--214},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(19980130)19:2\<203::AID-JCC13\>3.0.CO;2-I},
doi = {10.1002/(SICI)1096-987X(19980130)19:2\<203::AID-JCC13\>3.0.CO;2-I},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/GuYTJS98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Haddon98,
author = {R. C. Haddon},
title = {Organometallic chemistry of fullerenes: 2- and 5-()complexes},
journal = {J. Comput. Chem.},
volume = {19},
number = {2},
pages = {139--143},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(19980130)19:2\<139::AID-JCC6\>3.0.CO;2-V},
doi = {10.1002/(SICI)1096-987X(19980130)19:2\<139::AID-JCC6\>3.0.CO;2-V},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Haddon98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/HanBLL98,
author = {Young{-}Kyu Han and
Cheolbeom Bae and
Yoon Sup Lee and
Sang Yeon Lee},
title = {Spin-orbit effects on structures of closed-shell polyatomic molecules
containing heavy atoms calculated by two-component Hartree-Fock method},
journal = {J. Comput. Chem.},
volume = {19},
number = {13},
pages = {1526--1533},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(199810)19:13\<1526::AID-JCC9\>3.0.CO;2-S},
doi = {10.1002/(SICI)1096-987X(199810)19:13\<1526::AID-JCC9\>3.0.CO;2-S},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/HanBLL98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/HarrisOL98,
author = {Nathan J. Harris and
Tomohiko Ohwada and
Koop Lammertsma},
title = {Protonation enthalpies in fluorosulfonic acid using ab initio self-consistent
reaction field theory},
journal = {J. Comput. Chem.},
volume = {19},
number = {2},
pages = {250--257},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(19980130)19:2\<250::AID-JCC18\>3.0.CO;2-L},
doi = {10.1002/(SICI)1096-987X(19980130)19:2\<250::AID-JCC18\>3.0.CO;2-L},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/HarrisOL98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/HarveyTC98,
author = {Stephen C. Harvey and
Robert K.{-}Z. Tan and
Thomas E. Cheatham III},
title = {The flying ice cube: Velocity rescaling in molecular dynamics leads
to violation of energy equipartition},
journal = {J. Comput. Chem.},
volume = {19},
number = {7},
pages = {726--740},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(199805)19:7\<726::AID-JCC4\>3.0.CO;2-S},
doi = {10.1002/(SICI)1096-987X(199805)19:7\<726::AID-JCC4\>3.0.CO;2-S},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/HarveyTC98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/HassanzedehI98,
author = {Parviz Hassanzedeh and
Karl K. Irikura},
title = {Inexpensive vibrational anharmonicities from estimated derivatives:
Diatomic molecules},
journal = {J. Comput. Chem.},
volume = {19},
number = {11},
pages = {1315--1324},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(199808)19:11\<1315::AID-JCC11\>3.0.CO;2-K},
doi = {10.1002/(SICI)1096-987X(199808)19:11\<1315::AID-JCC11\>3.0.CO;2-K},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/HassanzedehI98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Hermida-RamonEK98,
author = {Jose Manuel Hermida{-}Ram{\'{o}}n and
Ola Engkvist and
Gunnar Karlstr{\"{o}}m},
title = {Theoretical study of intermolecular potential energy surface for HCl
dimer: Example of nonspherical atom-atom exchange repulsion interaction},
journal = {J. Comput. Chem.},
volume = {19},
number = {16},
pages = {1816--1825},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(199812)19:16\<1816::AID-JCC3\>3.0.CO;2-O},
doi = {10.1002/(SICI)1096-987X(199812)19:16\<1816::AID-JCC3\>3.0.CO;2-O},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Hermida-RamonEK98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/HertwigKY98,
author = {Roland H. Hertwig and
Wolfram Koch and
Brian F. Yates},
title = {Economical treatments of relativistic effects and electron correlation
in {WH6}},
journal = {J. Comput. Chem.},
volume = {19},
number = {14},
pages = {1604--1611},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(19981115)19:14\<1604::AID-JCC6\>3.0.CO;2-N},
doi = {10.1002/(SICI)1096-987X(19981115)19:14\<1604::AID-JCC6\>3.0.CO;2-N},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/HertwigKY98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Ishida98,
author = {Kazuhiro Ishida},
title = {Rapid algorithm for computing the electron repulsion integral over
higher order Gaussian-type orbitals: Accompanying coordinate expansion
method},
journal = {J. Comput. Chem.},
volume = {19},
number = {8},
pages = {923--934},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(199806)19:8\<923::AID-JCC11\>3.0.CO;2-8},
doi = {10.1002/(SICI)1096-987X(199806)19:8\<923::AID-JCC11\>3.0.CO;2-8},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Ishida98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/IwaoSH98,
author = {Keiji Iwao and
Kazuhisa Sakakibara and
Minoru Hirota},
title = {Evaluation of reactivity for nitroxide radical trapping by correlation
analysis using steric substituent parameter {(S)}},
journal = {J. Comput. Chem.},
volume = {19},
number = {2},
pages = {215--221},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(19980130)19:2\<215::AID-JCC14\>3.0.CO;2-G},
doi = {10.1002/(SICI)1096-987X(19980130)19:2\<215::AID-JCC14\>3.0.CO;2-G},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/IwaoSH98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/JemmerK98,
author = {Patrick Jemmer and
Peter J. Knowles},
title = {Symbolic algebra in functional derivative potential calculations},
journal = {J. Comput. Chem.},
volume = {19},
number = {3},
pages = {300--307},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(199802)19:3\<300::AID-JCC4\>3.0.CO;2-X},
doi = {10.1002/(SICI)1096-987X(199802)19:3\<300::AID-JCC4\>3.0.CO;2-X},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/JemmerK98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/JensenB98,
author = {Vidar R. Jensen and
Knut J. B{\o}rve},
title = {An investigation of the quantum chemical description of the ethylenic
double bond in reactions: {II.} Insertion of ethylene into a titanium-carbon
bond},
journal = {J. Comput. Chem.},
volume = {19},
number = {8},
pages = {947--960},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(199806)19:8\<947::AID-JCC13\>3.0.CO;2-4},
doi = {10.1002/(SICI)1096-987X(199806)19:8\<947::AID-JCC13\>3.0.CO;2-4},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/JensenB98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/JorgeLN98,
author = {F. E. Jorge and
P. R. Librelon and
A. Canal Neto},
title = {Adapted Gaussian basis sets for atoms Cs to Lr based on the generator
coordinate Hartree-Fock method},
journal = {J. Comput. Chem.},
volume = {19},
number = {8},
pages = {858--865},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(199806)19:8\<858::AID-JCC5\>3.0.CO;2-O},
doi = {10.1002/(SICI)1096-987X(199806)19:8\<858::AID-JCC5\>3.0.CO;2-O},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/JorgeLN98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/JorgensenJ98,
author = {William L. Jorgensen and
Corky Jenson},
title = {Temperature dependence of TIP3P, SPC, and {TIP4P} water from {NPT}
Monte Carlo simulations: Seeking temperatures of maximum density},
journal = {J. Comput. Chem.},
volume = {19},
number = {10},
pages = {1179--1186},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(19980730)19:10\<1179::AID-JCC6\>3.0.CO;2-J},
doi = {10.1002/(SICI)1096-987X(19980730)19:10\<1179::AID-JCC6\>3.0.CO;2-J},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/JorgensenJ98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KinoshitaOH98,
author = {Masahiro Kinoshita and
Yuko Okamoto and
Fumio Hirata},
title = {Calculation of solvation free energy using {RISM} theory for peptide
in salt solution},
journal = {J. Comput. Chem.},
volume = {19},
number = {15},
pages = {1724--1735},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(19981130)19:15\<1724::AID-JCC5\>3.0.CO;2-P},
doi = {10.1002/(SICI)1096-987X(19981130)19:15\<1724::AID-JCC5\>3.0.CO;2-P},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KinoshitaOH98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KleinMKW98,
author = {Christian Th. Klein and
Bernd Mayer and
Gottfried K{\"{o}}hler and
Peter Wolschann},
title = {Systematic stepsize variation: Efficient method for searching conformational
space of polypeptides},
journal = {J. Comput. Chem.},
volume = {19},
number = {13},
pages = {1470--1481},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(199810)19:13\<1470::AID-JCC4\>3.0.CO;2-N},
doi = {10.1002/(SICI)1096-987X(199810)19:13\<1470::AID-JCC4\>3.0.CO;2-N},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KleinMKW98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KovacsCK98,
author = {Attila Kov{\'{a}}cs and
G{\'{a}}bor I. Csonka and
Gy{\"{o}}rgy M. Keser{\"{u}}},
title = {Comparison of ab initio and density functional methods for vibrational
analysis of TeCl4},
journal = {J. Comput. Chem.},
volume = {19},
number = {3},
pages = {308--318},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(199802)19:3\<308::AID-JCC5\>3.0.CO;2-X},
doi = {10.1002/(SICI)1096-987X(199802)19:3\<308::AID-JCC5\>3.0.CO;2-X},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KovacsCK98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KumarPSM98,
author = {Ganesh A. Kumar and
Yongping Pan and
C. Jay Smallwood and
Michael A. McAllister},
title = {Low-barrier hydrogen bonds: Ab initio and {DFT} investigation},
journal = {J. Comput. Chem.},
volume = {19},
number = {12},
pages = {1345--1352},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(199809)19:12\<1345::AID-JCC3\>3.0.CO;2-I},
doi = {10.1002/(SICI)1096-987X(199809)19:12\<1345::AID-JCC3\>3.0.CO;2-I},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/KumarPSM98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LabanowskiSCA98,
author = {Jan Labanowski and
Lawrence Schmitz and
Kuo{-}Hsiang Chen and
Norman L. Allinger},
title = {Heats of formation of organic molecules calculated by density functional
theory: {II.} Alkanes},
journal = {J. Comput. Chem.},
volume = {19},
number = {12},
pages = {1421--1430},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(199809)19:12\<1421::AID-JCC8\>3.0.CO;2-K},
doi = {10.1002/(SICI)1096-987X(199809)19:12\<1421::AID-JCC8\>3.0.CO;2-K},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LabanowskiSCA98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LeungS98,
author = {Simon Shun{-}Wang Leung and
Andrew Streitwieser},
title = {Theoretical study of structure of alkali metal cyanates and isocyanates
and their related ion pair {SN2} reactions},
journal = {J. Comput. Chem.},
volume = {19},
number = {12},
pages = {1325--1336},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(199809)19:12\<1325::AID-JCC1\>3.0.CO;2-K},
doi = {10.1002/(SICI)1096-987X(199809)19:12\<1325::AID-JCC1\>3.0.CO;2-K},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LeungS98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LiLD98,
author = {Zhenqin Li and
Keith E. Laidig and
Valerie Daggett},
title = {Conformational search using a molecular dynamics-minimization procedure:
Applications to clusters of coulombic charges, Lennard-Jones particles,
and waters},
journal = {J. Comput. Chem.},
volume = {19},
number = {1},
pages = {60--70},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(19980115)19:1\<60::AID-JCC5\>3.0.CO;2-X},
doi = {10.1002/(SICI)1096-987X(19980115)19:1\<60::AID-JCC5\>3.0.CO;2-X},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LiLD98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LiMRR98,
author = {G.{-}S. Li and
Bernard Maigret and
Daniel Rinaldi and
Manuel F. Ruiz{-}L{\'{o}}pez},
title = {Influence of environment on proton-transfer mechanisms in model triads
from theoretical calculations},
journal = {J. Comput. Chem.},
volume = {19},
number = {15},
pages = {1675--1688},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(19981130)19:15\<1675::AID-JCC1\>3.0.CO;2-K},
doi = {10.1002/(SICI)1096-987X(19981130)19:15\<1675::AID-JCC1\>3.0.CO;2-K},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LiMRR98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LiiA98,
author = {Jenn{-}Huei Lii and
Norman L. Allinger},
title = {Directional hydrogen bonding in the {MM3} force field: {II}},
journal = {J. Comput. Chem.},
volume = {19},
number = {9},
pages = {1001--1016},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(19980715)19:9\<1001::AID-JCC2\>3.0.CO;2-U},
doi = {10.1002/(SICI)1096-987X(19980715)19:9\<1001::AID-JCC2\>3.0.CO;2-U},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LiiA98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LiuZZ98,
author = {Ruifeng Liu and
Xuefeng Zhou and
Lei Zhai},
title = {Theoretical investigation of unimolecular decomposition channels of
furan4},
journal = {J. Comput. Chem.},
volume = {19},
number = {2},
pages = {240--249},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(19980130)19:2\<240::AID-JCC17\>3.0.CO;2-L},
doi = {10.1002/(SICI)1096-987X(19980130)19:2\<240::AID-JCC17\>3.0.CO;2-L},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LiuZZ98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LiwoKCGOWRPS98,
author = {Adam Liwo and
Rajmund Kazmierkiewicz and
Cezary Czaplewski and
Malgorzata Groth and
Stanislaw Oldziej and
Ryszard J. Wawak and
Shelly Rackovsky and
Matthew R. Pincus and
Harold A. Scheraga},
title = {United-residue force field for off-lattice protein-structure simulations:
{III.} Origin of backbone hydrogen-bonding cooperativity in united-residue
potentials},
journal = {J. Comput. Chem.},
volume = {19},
number = {3},
pages = {259--276},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(199802)19:3\<259::AID-JCC1\>3.0.CO;2-S},
doi = {10.1002/(SICI)1096-987X(199802)19:3\<259::AID-JCC1\>3.0.CO;2-S},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LiwoKCGOWRPS98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/LuqueO98,
author = {F. Javier Luque and
Modesto Orozco},
title = {Polarization effects in generalized molecular interaction potential:
New Hamiltonian for reactivity studies and mixed {QM/MM} calculations},
journal = {J. Comput. Chem.},
volume = {19},
number = {8},
pages = {866--881},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(199806)19:8\<866::AID-JCC6\>3.0.CO;2-N},
doi = {10.1002/(SICI)1096-987X(199806)19:8\<866::AID-JCC6\>3.0.CO;2-N},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/LuqueO98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MagnusonP98,
author = {Eric C. Magnuson and
Julianto Pranata},
title = {Theoretical study of 1, 3-dipolar cycloadditions of nitrone and fulminic
acid with substituted ethylenes},
journal = {J. Comput. Chem.},
volume = {19},
number = {16},
pages = {1795--1804},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(199812)19:16\<1795::AID-JCC1\>3.0.CO;2-G},
doi = {10.1002/(SICI)1096-987X(199812)19:16\<1795::AID-JCC1\>3.0.CO;2-G},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MagnusonP98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MakinoK98,
author = {Shingo Makino and
Irwin D. Kuntz},
title = {{ELECT++:} Faster conformational search method for docking flexible
molecules using molecular similarity},
journal = {J. Comput. Chem.},
volume = {19},
number = {16},
pages = {1834--1852},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(199812)19:16\<1834::AID-JCC5\>3.0.CO;2-M},
doi = {10.1002/(SICI)1096-987X(199812)19:16\<1834::AID-JCC5\>3.0.CO;2-M},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MakinoK98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MapleHJSH98,
author = {J. R. Maple and
Ming{-}Jing Hwang and
Karl James Jalkanen and
Thomas P. Stockfisch and
Arnold T. Hagler},
title = {Derivation of class {II} force fields: V. Quantum force field for
amides, peptides, and related compounds},
journal = {J. Comput. Chem.},
volume = {19},
number = {4},
pages = {430--458},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(199803)19:4\<430::AID-JCC5\>3.0.CO;2-T},
doi = {10.1002/(SICI)1096-987X(199803)19:4\<430::AID-JCC5\>3.0.CO;2-T},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MapleHJSH98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Marynick98,
author = {Dennis S. Marynick},
title = {Accurate molecular electrostatic potentials based on modified {PRDDO/M}
wave functions: {III.} Extension of the {PESP} method for calculation
of electrostatic potential-derived atomic charges to compounds containing
Li+, Na+, Mg2+, K+, Ca2+, Zn2+, and {I}},
journal = {J. Comput. Chem.},
volume = {19},
number = {13},
pages = {1456--1469},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(199810)19:13\<1456::AID-JCC3\>3.0.CO;2-P},
doi = {10.1002/(SICI)1096-987X(199810)19:13\<1456::AID-JCC3\>3.0.CO;2-P},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Marynick98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MastryukovS98,
author = {Vladimir S. Mastryukov and
Svein Samdal},
title = {Asymmetry in methyl group of ethane during internal rotation: Ab initio
study},
journal = {J. Comput. Chem.},
volume = {19},
number = {10},
pages = {1141--1145},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(19980730)19:10\<1141::AID-JCC3\>3.0.CO;2-M},
doi = {10.1002/(SICI)1096-987X(19980730)19:10\<1141::AID-JCC3\>3.0.CO;2-M},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MastryukovS98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Mezey98,
author = {Paul G. Mezey},
title = {Averaged electron densities for averaged conformations},
journal = {J. Comput. Chem.},
volume = {19},
number = {12},
pages = {1337--1344},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(199809)19:12\<1337::AID-JCC2\>3.0.CO;2-J},
doi = {10.1002/(SICI)1096-987X(199809)19:12\<1337::AID-JCC2\>3.0.CO;2-J},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Mezey98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MinevaRS98,
author = {Tzonka Mineva and
Nino Russo and
Emilia Sicilia},
title = {Solvation effects on reaction profiles by the polarizable continuum
model coupled with the Gaussian density functional method},
journal = {J. Comput. Chem.},
volume = {19},
number = {3},
pages = {290--299},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(199802)19:3\<290::AID-JCC3\>3.0.CO;2-O},
doi = {10.1002/(SICI)1096-987X(199802)19:3\<290::AID-JCC3\>3.0.CO;2-O},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MinevaRS98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Mitin98,
author = {Alexander V. Mitin},
title = {Calculation of rovibrational energy levels of diatomic molecules by
Dunham method with potential obtained from ab initio calculations},
journal = {J. Comput. Chem.},
volume = {19},
number = {1},
pages = {94--101},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(19980115)19:1\<94::AID-JCC8\>3.0.CO;2-U},
doi = {10.1002/(SICI)1096-987X(19980115)19:1\<94::AID-JCC8\>3.0.CO;2-U},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Mitin98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Mitin98a,
author = {Alexander V. Mitin},
title = {Use of symmetric rank-one Hessian update in molecular geometry optimization},
journal = {J. Comput. Chem.},
volume = {19},
number = {16},
pages = {1877--1886},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(199812)19:16\<1877::AID-JCC8\>3.0.CO;2-I},
doi = {10.1002/(SICI)1096-987X(199812)19:16\<1877::AID-JCC8\>3.0.CO;2-I},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Mitin98a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MooijEPVK98,
author = {Wijnand T. M. Mooij and
Bouke P. van Eijck and
Sarah L. Price and
Paul Verwer and
Jan Kroon},
title = {Crystal structure predictions for acetic acid},
journal = {J. Comput. Chem.},
volume = {19},
number = {4},
pages = {459--474},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(199803)19:4\<459::AID-JCC6\>3.0.CO;2-R},
doi = {10.1002/(SICI)1096-987X(199803)19:4\<459::AID-JCC6\>3.0.CO;2-R},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MooijEPVK98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MoretPBM98,
author = {Marcelo A. Moret and
Pedro Geraldo Pascutti and
Paulo Mascarello Bisch and
Kleber C. Mundim},
title = {Stochastic molecular optimization using generalized simulated annealing},
journal = {J. Comput. Chem.},
volume = {19},
number = {6},
pages = {647--657},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(19980430)19:6\<647::AID-JCC6\>3.0.CO;2-R},
doi = {10.1002/(SICI)1096-987X(19980430)19:6\<647::AID-JCC6\>3.0.CO;2-R},
timestamp = {Thu, 11 Mar 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/MoretPBM98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MorrisGHHHBO98,
author = {Garrett M. Morris and
David S. Goodsell and
Robert S. Halliday and
Ruth Huey and
William E. Hart and
Richard K. Belew and
Arthur J. Olson},
title = {Automated docking using a Lamarckian genetic algorithm and an empirical
binding free energy function},
journal = {J. Comput. Chem.},
volume = {19},
number = {14},
pages = {1639--1662},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(19981115)19:14\<1639::AID-JCC10\>3.0.CO;2-B},
doi = {10.1002/(SICI)1096-987X(19981115)19:14\<1639::AID-JCC10\>3.0.CO;2-B},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MorrisGHHHBO98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MoscardoP98,
author = {F. Moscard{\'{o}} and
{\'{A}}ngel J. P{\'{e}}rez{-}Jim{\'{e}}nez},
title = {Self-consistent field calculations using two-body density functionals
for correlation energy component: I. Atomic systems},
journal = {J. Comput. Chem.},
volume = {19},
number = {16},
pages = {1887--1898},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(199812)19:16\<1887::AID-JCC9\>3.0.CO;2-H},
doi = {10.1002/(SICI)1096-987X(199812)19:16\<1887::AID-JCC9\>3.0.CO;2-H},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MoscardoP98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/MoscardoPC98,
author = {F. Moscard{\'{o}} and
{\'{A}}ngel J. P{\'{e}}rez{-}Jim{\'{e}}nez and
J. Am{\'{e}}rico Cjuno},
title = {Self-consistent field calculations using two-body density functionals
for correlation energy component: {II.} Small molecules},
journal = {J. Comput. Chem.},
volume = {19},
number = {16},
pages = {1899--1908},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(199812)19:16\<1899::AID-JCC10\>3.0.CO;2-A},
doi = {10.1002/(SICI)1096-987X(199812)19:16\<1899::AID-JCC10\>3.0.CO;2-A},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/MoscardoPC98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/NagaseKA98,
author = {Shigeru Nagase and
Kaoru Kobayashi and
Takeshi Akasaka},
title = {Recent advances in the structural determination of endohedral metallofullerenes},
journal = {J. Comput. Chem.},
volume = {19},
number = {2},
pages = {232--239},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(19980130)19:2\<232::AID-JCC16\>3.0.CO;2-J},
doi = {10.1002/(SICI)1096-987X(19980130)19:2\<232::AID-JCC16\>3.0.CO;2-J},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/NagaseKA98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/NakamuraIS98,
author = {Shugo Nakamura and
Mitsunori Ikeguchi and
Kentaro Shimizu},
title = {Parallel algorithm for efficient calculation of second derivatives
of conformational energy function in internal coordinates},
journal = {J. Comput. Chem.},
volume = {19},
number = {15},
pages = {1716--1723},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(19981130)19:15\<1716::AID-JCC4\>3.0.CO;2-Q},
doi = {10.1002/(SICI)1096-987X(19981130)19:15\<1716::AID-JCC4\>3.0.CO;2-Q},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/NakamuraIS98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/NolaB98,
author = {Alfredo Di Nola and
Axel T. Br{\"{u}}nger},
title = {Free energy calculations in globular proteins: Methods to reduce errors},
journal = {J. Comput. Chem.},
volume = {19},
number = {11},
pages = {1229--1240},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(199808)19:11\<1229::AID-JCC3\>3.0.CO;2-M},
doi = {10.1002/(SICI)1096-987X(199808)19:11\<1229::AID-JCC3\>3.0.CO;2-M},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/NolaB98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/NorinderS98,
author = {Ulf Norinder and
Peter Svensson},
title = {Descriptors for amino acids using MolSurf parametrization},
journal = {J. Comput. Chem.},
volume = {19},
number = {1},
pages = {51--59},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(19980115)19:1\<51::AID-JCC4\>3.0.CO;2-Y},
doi = {10.1002/(SICI)1096-987X(19980115)19:1\<51::AID-JCC4\>3.0.CO;2-Y},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/NorinderS98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/NorrbyL98,
author = {Per{-}Ola Norrby and
Tommy Liljefors},
title = {Automated molecular mechanics parameterization with simultaneous utilization
of experimental and quantum mechanical data},
journal = {J. Comput. Chem.},
volume = {19},
number = {10},
pages = {1146--1166},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(19980730)19:10\<1146::AID-JCC4\>3.0.CO;2-M},
doi = {10.1002/(SICI)1096-987X(19980730)19:10\<1146::AID-JCC4\>3.0.CO;2-M},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/NorrbyL98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Oberhammer98,
author = {Heinz Oberhammer},
title = {Molecular structures and conformations: Experiment and theory},
journal = {J. Comput. Chem.},
volume = {19},
number = {2},
pages = {123--128},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(19980130)19:2\<123::AID-JCC4\>3.0.CO;2-W},
doi = {10.1002/(SICI)1096-987X(19980130)19:2\<123::AID-JCC4\>3.0.CO;2-W},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Oberhammer98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/OberlinS98,
author = {Daniel Oberlin and
Harold A. Scheraga},
title = {B-spline method for energy minimization in grid-based molecular mechanics
calculations},
journal = {J. Comput. Chem.},
volume = {19},
number = {1},
pages = {71--85},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(19980115)19:1\<71::AID-JCC6\>3.0.CO;2-W},
doi = {10.1002/(SICI)1096-987X(19980115)19:1\<71::AID-JCC6\>3.0.CO;2-W},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/OberlinS98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/OuC98,
author = {Jane J. Ou and
Shaw H. Chen},
title = {Molecular dynamics simulation of organic glass formers: I. ortho-terphenyl
and 1, 3, 5-tri-naphthyl benzene},
journal = {J. Comput. Chem.},
volume = {19},
number = {1},
pages = {86--93},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(19980115)19:1\<86::AID-JCC7\>3.0.CO;2-V},
doi = {10.1002/(SICI)1096-987X(19980115)19:1\<86::AID-JCC7\>3.0.CO;2-V},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/OuC98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/PaciosG98,
author = {Luis Fern{\'{a}}ndez Pacios and
Pedro C. G{\'{o}}mez},
title = {Radial behavior of gradient expansion approximation to atomic Fukui
function and shell structure of atoms},
journal = {J. Comput. Chem.},
volume = {19},
number = {5},
pages = {488--503},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(19980415)19:5\<488::AID-JCC2\>3.0.CO;2-I},
doi = {10.1002/(SICI)1096-987X(19980415)19:5\<488::AID-JCC2\>3.0.CO;2-I},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/PaciosG98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/PaizsS98,
author = {B{\'{e}}la Paizs and
S{\'{a}}ndor Suhai},
title = {Comparative study of {BSSE} correction methods at {DFT} and {MP2}
levels of theory},
journal = {J. Comput. Chem.},
volume = {19},
number = {6},
pages = {575--584},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(19980430)19:6\<575::AID-JCC1\>3.0.CO;2-O},
doi = {10.1002/(SICI)1096-987X(19980430)19:6\<575::AID-JCC1\>3.0.CO;2-O},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/PaizsS98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/PalmoK98,
author = {Kim Palm{\"{o}} and
Samuel Krimm},
title = {Electrostatic model for infrared intensities in a spectroscopically
determined molecular mechanics force field},
journal = {J. Comput. Chem.},
volume = {19},
number = {7},
pages = {754--768},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(199805)19:7\<754::AID-JCC6\>3.0.CO;2-P},
doi = {10.1002/(SICI)1096-987X(199805)19:7\<754::AID-JCC6\>3.0.CO;2-P},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/PalmoK98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/PanLY98,
author = {Wei Pan and
Tai{-}Sung Lee and
Weitao Yang},
title = {Parallel implementation of divide-and-conquer semiempirical quantum
chemistry calculations},
journal = {J. Comput. Chem.},
volume = {19},
number = {9},
pages = {1101--1109},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(19980715)19:9\<1101::AID-JCC10\>3.0.CO;2-8},
doi = {10.1002/(SICI)1096-987X(19980715)19:9\<1101::AID-JCC10\>3.0.CO;2-8},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/PanLY98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ParuselSK98,
author = {Andreas B. J. Parusel and
Rudolf Schamschule and
Gottfried K{\"{o}}hler},
title = {Theoretical description of solvent effects on fluorescence spectra
of bulky charge transfer compound {DMA-DMPP}},
journal = {J. Comput. Chem.},
volume = {19},
number = {14},
pages = {1584--1595},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(19981115)19:14\<1584::AID-JCC4\>3.0.CO;2-F},
doi = {10.1002/(SICI)1096-987X(19981115)19:14\<1584::AID-JCC4\>3.0.CO;2-F},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ParuselSK98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/PayneRRD98,
author = {R. S. Payne and
R. J. Roberts and
Raymond C. Rowe and
R. Docherty},
title = {Generation of crystal structures of acetic acid and its halogenated
analogs},
journal = {J. Comput. Chem.},
volume = {19},
number = {1},
pages = {1--20},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(19980115)19:1\<1::AID-JCC1\>3.0.CO;2-T},
doi = {10.1002/(SICI)1096-987X(19980115)19:1\<1::AID-JCC1\>3.0.CO;2-T},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/PayneRRD98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/PearlZBM98,
author = {Greg M. Pearl and
M. C. Zerner and
Anders Broo and
John McKelvey},
title = {Method of calculating band shape for molecular electronic spectra},
journal = {J. Comput. Chem.},
volume = {19},
number = {7},
pages = {781--796},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(199805)19:7\<781::AID-JCC8\>3.0.CO;2-M},
doi = {10.1002/(SICI)1096-987X(199805)19:7\<781::AID-JCC8\>3.0.CO;2-M},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/PearlZBM98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/PomelliT98,
author = {Christian Silvio Pomelli and
Jacopo Tomasi},
title = {DefPol: New procedure to build molecular surfaces and its use in continuum
solvation methods},
journal = {J. Comput. Chem.},
volume = {19},
number = {15},
pages = {1758--1776},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(19981130)19:15\<1758::AID-JCC8\>3.0.CO;2-M},
doi = {10.1002/(SICI)1096-987X(19981130)19:15\<1758::AID-JCC8\>3.0.CO;2-M},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/PomelliT98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Purisima98,
author = {Enrico O. Purisima},
title = {Fast summation boundary element method for calculating solvation free
energies of macromolecules},
journal = {J. Comput. Chem.},
volume = {19},
number = {13},
pages = {1494--1504},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(199810)19:13\<1494::AID-JCC6\>3.0.CO;2-L},
doi = {10.1002/(SICI)1096-987X(199810)19:13\<1494::AID-JCC6\>3.0.CO;2-L},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Purisima98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/PyeP98,
author = {Cory C. Pye and
Raymond A. Poirier},
title = {Graphical approach for defining natural internal coordinates},
journal = {J. Comput. Chem.},
volume = {19},
number = {5},
pages = {504--511},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(19980415)19:5\<504::AID-JCC3\>3.0.CO;2-Q},
doi = {10.1002/(SICI)1096-987X(19980415)19:5\<504::AID-JCC3\>3.0.CO;2-Q},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/PyeP98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/QuappHIH98,
author = {Wolfgang Quapp and
Michael Hirsch and
Olaf Imig and
Dietmar Heidrich},
title = {Searching for saddle points of potential energy surfaces by following
a reduced gradient},
journal = {J. Comput. Chem.},
volume = {19},
number = {9},
pages = {1087--1100},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(19980715)19:9\<1087::AID-JCC9\>3.0.CO;2-M},
doi = {10.1002/(SICI)1096-987X(19980715)19:9\<1087::AID-JCC9\>3.0.CO;2-M},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/QuappHIH98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/RabinowitzLG98,
author = {James R. Rabinowitz and
Stephen B. Little and
Eric M. Gifford},
title = {Interactions between chlorinated dioxins and a positively charged
molecular probe: New molecular interaction potential},
journal = {J. Comput. Chem.},
volume = {19},
number = {6},
pages = {673--684},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(19980430)19:6\<673::AID-JCC8\>3.0.CO;2-O},
doi = {10.1002/(SICI)1096-987X(19980430)19:6\<673::AID-JCC8\>3.0.CO;2-O},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/RabinowitzLG98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/RaptisNDP98,
author = {S. G. Raptis and
S. M. Nasiou and
Ioannis N. Demetropoulos and
Manthos G. Papadopoulos},
title = {Static and frequency dependent polarizabilities and hyperpolarizabilities
of H2Sn},
journal = {J. Comput. Chem.},
volume = {19},
number = {15},
pages = {1698--1715},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(19981130)19:15\<1698::AID-JCC3\>3.0.CO;2-I},
doi = {10.1002/(SICI)1096-987X(19981130)19:15\<1698::AID-JCC3\>3.0.CO;2-I},
timestamp = {Mon, 11 Jul 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/RaptisNDP98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/RauhutPW98,
author = {Guntram Rauhut and
Peter Pulay and
Hans{-}Joachim Werner},
title = {Integral transformation with low-order scaling for large local second-order
M{\o}ller-Plesset calculations},
journal = {J. Comput. Chem.},
volume = {19},
number = {11},
pages = {1241--1254},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(199808)19:11\<1241::AID-JCC4\>3.0.CO;2-K},
doi = {10.1002/(SICI)1096-987X(199808)19:11\<1241::AID-JCC4\>3.0.CO;2-K},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/RauhutPW98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ReddyEAVMS98,
author = {M. Rami Reddy and
Mark D. Erion and
Atul Agarwal and
Vellarkad N. Viswanadhan and
D. Quentin McDonald and
W. Clark Still},
title = {Solvation free energies calculated using the {GB/SA} model: Sensitivity
of results on charge sets, protocols, and force fields},
journal = {J. Comput. Chem.},
volume = {19},
number = {7},
pages = {769--780},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(199805)19:7\<769::AID-JCC7\>3.0.CO;2-O},
doi = {10.1002/(SICI)1096-987X(199805)19:7\<769::AID-JCC7\>3.0.CO;2-O},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ReddyEAVMS98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ReindlS98,
author = {Bernd Reindl and
Paul von Ragu{\'{e}} Schleyer},
title = {Molecular mechanics and ab initio calculations on cyclopentadienyl
cations},
journal = {J. Comput. Chem.},
volume = {19},
number = {12},
pages = {1402--1420},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(199809)19:12\<1402::AID-JCC7\>3.0.CO;2-M},
doi = {10.1002/(SICI)1096-987X(199809)19:12\<1402::AID-JCC7\>3.0.CO;2-M},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ReindlS98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/RicoLAER98,
author = {Jaime Fern{\'{a}}ndez Rico and
Rafael L{\'{o}}pez and
A. Aguado and
Ignacio Ema and
Guillermo Ram{\'{\i}}rez},
title = {Reference program for molecular calculations with Slater-type orbitals},
journal = {J. Comput. Chem.},
volume = {19},
number = {11},
pages = {1284--1293},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(199808)19:11\<1284::AID-JCC8\>3.0.CO;2-G},
doi = {10.1002/(SICI)1096-987X(199808)19:11\<1284::AID-JCC8\>3.0.CO;2-G},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/RicoLAER98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/RioLMSR98,
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 and
Manuel F. Ruiz{-}L{\'{o}}pez},
title = {Theoretical study of ester enolate-imine condensation route to -lactams},
journal = {J. Comput. Chem.},
volume = {19},
number = {16},
pages = {1826--1833},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(199812)19:16\<1826::AID-JCC4\>3.0.CO;2-N},
doi = {10.1002/(SICI)1096-987X(199812)19:16\<1826::AID-JCC4\>3.0.CO;2-N},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/RioLMSR98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/RoccatanoBCSN98,
author = {Danilo Roccatano and
R. Bizzarri and
G. Chillemi and
Nico Sanna and
Alfredo Di Nola},
title = {Development of a parallel molecular dynamics code on {SIMD} computers:
Algorithm for use of pair list criterion},
journal = {J. Comput. Chem.},
volume = {19},
number = {7},
pages = {685--694},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(199805)19:7\<685::AID-JCC1\>3.0.CO;2-M},
doi = {10.1002/(SICI)1096-987X(199805)19:7\<685::AID-JCC1\>3.0.CO;2-M},
timestamp = {Wed, 25 Aug 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/RoccatanoBCSN98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/RochaPRSOA98,
author = {Willian R. Rocha and
Josefredo R. Pliego Jr. and
Stella M. Resende and
H{\'{e}}lio F. Dos Santos and
Marcos A. De Oliveira and
Wagner B. De Almeida},
title = {Ab initio conformational analysis of cyclooctane molecule},
journal = {J. Comput. Chem.},
volume = {19},
number = {5},
pages = {524--534},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(19980415)19:5\<524::AID-JCC5\>3.0.CO;2-O},
doi = {10.1002/(SICI)1096-987X(19980415)19:5\<524::AID-JCC5\>3.0.CO;2-O},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/RochaPRSOA98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/RossiBE98,
author = {Elda Rossi and
Gian Luigi Bendazzoli and
Stefano Evangelisti},
title = {Full configuration interaction algorithm on a massively parallel architecture:
Direct-list implementation},
journal = {J. Comput. Chem.},
volume = {19},
number = {6},
pages = {658--672},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(19980430)19:6\<658::AID-JCC7\>3.0.CO;2-Q},
doi = {10.1002/(SICI)1096-987X(19980430)19:6\<658::AID-JCC7\>3.0.CO;2-Q},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/RossiBE98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/RussoTGJ98,
author = {Nino Russo and
Marirosa Toscano and
Andr{\'{e}} Grand and
Franck Jolibois},
title = {Protonation of thymine, cytosine, adenine, and guanine {DNA} nucleic
acid bases: Theoretical investigation into the framework of density
functional theory},
journal = {J. Comput. Chem.},
volume = {19},
number = {9},
pages = {989--1000},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(19980715)19:9\<989::AID-JCC1\>3.0.CO;2-F},
doi = {10.1002/(SICI)1096-987X(19980715)19:9\<989::AID-JCC1\>3.0.CO;2-F},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/RussoTGJ98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SalazarB98,
author = {Michael R. Salazar and
Richard L. Bell},
title = {General methodology in two dimensions for classical simulation of
reactive and nonreactive events on ab initio potential energy surfaces},
journal = {J. Comput. Chem.},
volume = {19},
number = {13},
pages = {1431--1444},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(199810)19:13\<1431::AID-JCC1\>3.0.CO;2-R},
doi = {10.1002/(SICI)1096-987X(199810)19:13\<1431::AID-JCC1\>3.0.CO;2-R},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SalazarB98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SchulmanD98,
author = {Jerome M. Schulman and
Raymond L. Disch},
title = {Bowl-shaped hydrocarbons related to {C60}},
journal = {J. Comput. Chem.},
volume = {19},
number = {2},
pages = {189--194},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(19980130)19:2\<189::AID-JCC11\>3.0.CO;2-D},
doi = {10.1002/(SICI)1096-987X(19980130)19:2\<189::AID-JCC11\>3.0.CO;2-D},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SchulmanD98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SenderowitzS98,
author = {Hanoch Senderowitz and
W. Clark Still},
title = {Sampling potential energy surface of glycyl glycine peptide: Comparison
of Metropolis Monte Carlo and stochastic dynamics},
journal = {J. Comput. Chem.},
volume = {19},
number = {11},
pages = {1294--1299},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(199808)19:11\<1294::AID-JCC9\>3.0.CO;2-F},
doi = {10.1002/(SICI)1096-987X(199808)19:11\<1294::AID-JCC9\>3.0.CO;2-F},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SenderowitzS98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SenderowitzS98a,
author = {Hanoch Senderowitz and
W. Clark Still},
title = {{MC(JBW):} Simple but smart Monte Carlo algorithm for free energy
simulations of multiconformational molecules},
journal = {J. Comput. Chem.},
volume = {19},
number = {15},
pages = {1736--1745},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(19981130)19:15\<1736::AID-JCC6\>3.0.CO;2-O},
doi = {10.1002/(SICI)1096-987X(19981130)19:15\<1736::AID-JCC6\>3.0.CO;2-O},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SenderowitzS98a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ShimB98,
author = {Joong{-}Youn Shim and
J. Phillip Bowen},
title = {Molecular mechanics studies of acyl halides: I. Molecular structures
and conformational analysis},
journal = {J. Comput. Chem.},
volume = {19},
number = {12},
pages = {1370--1386},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(199809)19:12\<1370::AID-JCC5\>3.0.CO;2-F},
doi = {10.1002/(SICI)1096-987X(199809)19:12\<1370::AID-JCC5\>3.0.CO;2-F},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ShimB98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ShimB98a,
author = {Joong{-}Youn Shim and
J. Phillip Bowen},
title = {Molecular mechanics studies of acyl halides: {II.} Vibrational spectra},
journal = {J. Comput. Chem.},
volume = {19},
number = {12},
pages = {1387--1401},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(199809)19:12\<1387::AID-JCC6\>3.0.CO;2-E},
doi = {10.1002/(SICI)1096-987X(199809)19:12\<1387::AID-JCC6\>3.0.CO;2-E},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ShimB98a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SigfridssonR98,
author = {Emma Sigfridsson and
Ulf Ryde},
title = {Comparison of methods for deriving atomic charges from the electrostatic
potential and moments},
journal = {J. Comput. Chem.},
volume = {19},
number = {4},
pages = {377--395},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(199803)19:4\<377::AID-JCC1\>3.0.CO;2-P},
doi = {10.1002/(SICI)1096-987X(199803)19:4\<377::AID-JCC1\>3.0.CO;2-P},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SigfridssonR98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SmeyersMS98,
author = {N. J. Smeyers and
Fco. Javier Mel{\'{e}}ndez and
Yves G. Smeyers},
title = {Exploring potential energy hypersurfaces for triple symmetric inversion
in 3-azabicyclo[3.3.1]nonan-9-one and its N-methyl derivative},
journal = {J. Comput. Chem.},
volume = {19},
number = {14},
pages = {1567--1574},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(19981115)19:14\<1567::AID-JCC2\>3.0.CO;2-H},
doi = {10.1002/(SICI)1096-987X(19981115)19:14\<1567::AID-JCC2\>3.0.CO;2-H},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SmeyersMS98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SmithH98,
author = {Brian J. Smith and
Nathan E. Hall},
title = {Atomic radii: Incorporation of solvation effects},
journal = {J. Comput. Chem.},
volume = {19},
number = {13},
pages = {1482--1493},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(199810)19:13\<1482::AID-JCC5\>3.0.CO;2-M},
doi = {10.1002/(SICI)1096-987X(199810)19:13\<1482::AID-JCC5\>3.0.CO;2-M},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/SmithH98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SosaOCF98,
author = {Carlos P. Sosa and
J. Ochterski and
J. Carpenter and
Michael J. Frisch},
title = {Ab initio quantum chemistry on the Cray {T3E} massively parallel supercomputer:
{II}},
journal = {J. Comput. Chem.},
volume = {19},
number = {9},
pages = {1053--1063},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(19980715)19:9\<1053::AID-JCC6\>3.0.CO;2-P},
doi = {10.1002/(SICI)1096-987X(19980715)19:9\<1053::AID-JCC6\>3.0.CO;2-P},
timestamp = {Sun, 14 Mar 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/SosaOCF98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/Stewart98,
author = {James J. P. Stewart},
title = {Symmetry groups for unit cells in solids},
journal = {J. Comput. Chem.},
volume = {19},
number = {2},
pages = {168--180},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(19980130)19:2\<168::AID-JCC9\>3.0.CO;2-S},
doi = {10.1002/(SICI)1096-987X(19980130)19:2\<168::AID-JCC9\>3.0.CO;2-S},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/Stewart98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/TaiA98,
author = {Julia C. Tai and
Norman L. Allinger},
title = {Effect of inclusion of electron correlation in {MM3} studies of cyclic
conjugated compounds},
journal = {J. Comput. Chem.},
volume = {19},
number = {5},
pages = {475--487},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(19980415)19:5\<475::AID-JCC1\>3.0.CO;2-J},
doi = {10.1002/(SICI)1096-987X(19980415)19:5\<475::AID-JCC1\>3.0.CO;2-J},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/TaiA98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/TazartesAC98,
author = {Claudine C. Tazartes and
Christopher Radcliffe Anderson and
Emily A. Carter},
title = {Automated selection of optimal Gaussian fits to arbitrary functions
in electronic structure theory},
journal = {J. Comput. Chem.},
volume = {19},
number = {11},
pages = {1300--1314},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(199808)19:11\<1300::AID-JCC10\>3.0.CO;2-P},
doi = {10.1002/(SICI)1096-987X(199808)19:11\<1300::AID-JCC10\>3.0.CO;2-P},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/TazartesAC98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/TeppenYMS98,
author = {Brian J. Teppen and
Ching{-}Hsing Yu and
David M. Miller and
Lothar Sch{\"{a}}fer},
title = {Molecular dynamics simulations of sorption of organic compounds at
the clay mineral/aqueous solution interface},
journal = {J. Comput. Chem.},
volume = {19},
number = {2},
pages = {144--153},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(19980130)19:2\<144::AID-JCC7\>3.0.CO;2-U},
doi = {10.1002/(SICI)1096-987X(19980130)19:2\<144::AID-JCC7\>3.0.CO;2-U},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/TeppenYMS98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/TomacG98,
author = {Sebastian Tomac and
Astrid Gr{\"{a}}slund},
title = {Multi-multigrid solution of modified Poisson-Boltzmann equation for
arbitrarily shaped molecules},
journal = {J. Comput. Chem.},
volume = {19},
number = {8},
pages = {893--901},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(199806)19:8\<893::AID-JCC8\>3.0.CO;2-K},
doi = {10.1002/(SICI)1096-987X(199806)19:8\<893::AID-JCC8\>3.0.CO;2-K},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/TomacG98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/VarnekHWC98,
author = {Alexandre Varnek and
Severine Helissen and
Georges Wipff and
Andr{\'{e}} Collet},
title = {van der Waals host-guest complexes: Can one predict complexation selectivity
of neutral guests by a cryptophane? {MD-FEP} studies in gas phase
and chloroform solution},
journal = {J. Comput. Chem.},
volume = {19},
number = {8},
pages = {820--832},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(199806)19:8\<820::AID-JCC2\>3.0.CO;2-R},
doi = {10.1002/(SICI)1096-987X(199806)19:8\<820::AID-JCC2\>3.0.CO;2-R},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/VarnekHWC98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ViethHDDB98,
author = {Michal Vieth and
Jonathan D. Hirst and
Brian N. Dominy and
Heidi Daigler and
Charles L. Brooks III},
title = {Assessing search strategies for flexible docking},
journal = {J. Comput. Chem.},
volume = {19},
number = {14},
pages = {1623--1631},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(19981115)19:14\<1623::AID-JCC8\>3.0.CO;2-L},
doi = {10.1002/(SICI)1096-987X(19981115)19:14\<1623::AID-JCC8\>3.0.CO;2-L},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ViethHDDB98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ViethHKB98,
author = {Michal Vieth and
Jonathan D. Hirst and
Andrzej Kolinski and
Charles L. Brooks III},
title = {Assessing energy functions for flexible docking},
journal = {J. Comput. Chem.},
volume = {19},
number = {14},
pages = {1612--1622},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(19981115)19:14\<1612::AID-JCC7\>3.0.CO;2-M},
doi = {10.1002/(SICI)1096-987X(19981115)19:14\<1612::AID-JCC7\>3.0.CO;2-M},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ViethHKB98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/WeiserWSS98,
author = {J{\"{o}}rg Weiser and
Armin A. Weiser and
Peter S. Shenkin and
W. Clark Still},
title = {Neighbor-list reduction: Optimization for computation of molecular
van der Waals and solvent-accessible surface areas},
journal = {J. Comput. Chem.},
volume = {19},
number = {7},
pages = {797--808},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(199805)19:7\<797::AID-JCC9\>3.0.CO;2-L},
doi = {10.1002/(SICI)1096-987X(199805)19:7\<797::AID-JCC9\>3.0.CO;2-L},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/WeiserWSS98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/WeiserWSS98a,
author = {J{\"{o}}rg Weiser and
Armin A. Weiser and
Peter S. Shenkin and
W. Clark Still},
title = {Neighbor-list reduction: Optimization for computation of molecular
van der Waals and solvent-accessible surface areas},
journal = {J. Comput. Chem.},
volume = {19},
number = {9},
pages = {1110},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(19980715)19:9\<1110::AID-JCC11\>3.0.CO;2-9},
doi = {10.1002/(SICI)1096-987X(19980715)19:9\<1110::AID-JCC11\>3.0.CO;2-9},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/WeiserWSS98a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/WuS98,
author = {Xiong{-}Wu Wu and
Shen{-}Shu Sung},
title = {Constraint dynamics algorithm for simulation of semiflexible macromolecules},
journal = {J. Comput. Chem.},
volume = {19},
number = {14},
pages = {1555--1566},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(19981115)19:14\<1555::AID-JCC1\>3.0.CO;2-I},
doi = {10.1002/(SICI)1096-987X(19981115)19:14\<1555::AID-JCC1\>3.0.CO;2-I},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/WuS98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/YinM98,
author = {Daxu Yin and
Alexander D. MacKerell Jr.},
title = {Combined ab initio/empirical approach for optimization of Lennard-Jones
parameters},
journal = {J. Comput. Chem.},
volume = {19},
number = {3},
pages = {334--348},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(199802)19:3\<334::AID-JCC7\>3.0.CO;2-U},
doi = {10.1002/(SICI)1096-987X(199802)19:3\<334::AID-JCC7\>3.0.CO;2-U},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/YinM98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ZeigarnikV98,
author = {Andrew V. Zeigarnik and
Ra{\'{u}}l E. Vald{\'{e}}s{-}P{\'{e}}rez},
title = {Systematic prediction of the products and intermediates of isotopic
labeling in reaction pathway studies},
journal = {J. Comput. Chem.},
volume = {19},
number = {7},
pages = {741--753},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(199805)19:7\<741::AID-JCC5\>3.0.CO;2-Q},
doi = {10.1002/(SICI)1096-987X(199805)19:7\<741::AID-JCC5\>3.0.CO;2-Q},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ZeigarnikV98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/ZhangC98,
author = {Kui Zhang and
Alice Chung{-}Phillips},
title = {Conformers of gaseous protonated glycine},
journal = {J. Comput. Chem.},
volume = {19},
number = {16},
pages = {1862--1876},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(199812)19:16\<1862::AID-JCC7\>3.0.CO;2-J},
doi = {10.1002/(SICI)1096-987X(199812)19:16\<1862::AID-JCC7\>3.0.CO;2-J},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/ZhangC98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/umaTS98,
author = {Martin Cuma and
Clifton Thompson and
Steve Scheiner},
title = {Effect of nonproximate atomic substitution on excited state intramolecular
proton transfer},
journal = {J. Comput. Chem.},
volume = {19},
number = {2},
pages = {129--138},
year = {1998},
url = {https://doi.org/10.1002/(SICI)1096-987X(19980130)19:2\<129::AID-JCC5\>3.0.CO;2-W},
doi = {10.1002/(SICI)1096-987X(19980130)19:2\<129::AID-JCC5\>3.0.CO;2-W},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/umaTS98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
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